Entering Gaussian System, Link 0=/uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/g16 Input=opt.com Output=opt.log Initial command: /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe "/scratch/general/lustre/u6021378/737201/notchpeak.peaks/Gau-202478.inp" -scrdir="/scratch/general/lustre/u6021378/737201/notchpeak.peaks/" Entering Link 1 = /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe PID= 202479. 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: ES64L-G16RevB.01 20-Dec-2017 6-Dec-2019 ****************************************** %nprocs=32 Will use up to 32 processors via shared memory. %mem=90Gb -------------------------------------------------------------------- #CAM-B3LYP/genECP opt freq scrf=(cpcm,solvent=n,n-DiMethylFormamide) -------------------------------------------------------------------- 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=7,11=2,16=1,17=8,25=1,30=1,70=2101,71=1,72=148,74=-40/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=148,74=-40,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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; --- ddd --- Symbolic Z-matrix: Charge =-12 Multiplicity = 1 29 2.23821 1.29031 -0.4919 29 0.00009 -2.58284 -0.49209 29 -0.00009 2.58284 0.49209 29 -2.23821 -1.29031 0.4919 29 2.23804 -1.29039 0.49208 29 -2.23804 1.29039 -0.49208 29 -0.00011 -1.59516 2.08974 29 -1.3816 0.79892 2.08888 29 -1.38184 -0.79895 -2.08884 29 1.3816 -0.79892 -2.08888 29 0.00011 1.59516 -2.08974 29 1.38184 0.79895 2.08884 50 0. 0. 0. 50 1.576 3.86532 -1.47453 50 2.55475 3.3023 1.47485 50 4.13751 -0.56562 -1.47801 50 4.13754 0.5656 1.47804 50 2.55691 1.47186 -3.29775 50 2.55485 -3.30218 -1.47494 50 1.57605 -3.86534 1.47451 50 -1.576 -3.86532 1.47453 50 -2.55475 -3.3023 -1.47485 50 -0.00001 -2.94852 -3.30196 50 -2.55485 3.30218 1.47494 50 -1.57605 3.86534 -1.47451 50 0.00001 2.94852 3.30196 50 -4.13751 0.56562 1.47801 50 -4.13754 -0.5656 -1.47804 50 -2.55691 -1.47186 3.29775 50 2.55692 -1.47195 3.29775 50 -2.55692 1.47195 -3.29775 50 0.00007 -0.00258 4.43071 50 -0.00007 0.00258 -4.43071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.7657 estimate D2E/DX2 ! ! R2 R(1,5) 2.7619 estimate D2E/DX2 ! ! R3 R(1,10) 2.7657 estimate D2E/DX2 ! ! R4 R(1,11) 2.7668 estimate D2E/DX2 ! ! R5 R(1,12) 2.7632 estimate D2E/DX2 ! ! R6 R(1,13) 2.6299 estimate D2E/DX2 ! ! R7 R(1,14) 2.8346 estimate D2E/DX2 ! ! R8 R(1,15) 2.8313 estimate D2E/DX2 ! ! R9 R(1,16) 2.8327 estimate D2E/DX2 ! ! R10 R(1,17) 2.8308 estimate D2E/DX2 ! ! R11 R(1,18) 2.8297 estimate D2E/DX2 ! ! R12 R(2,4) 2.7657 estimate D2E/DX2 ! ! R13 R(2,5) 2.7654 estimate D2E/DX2 ! ! R14 R(2,7) 2.7643 estimate D2E/DX2 ! ! R15 R(2,9) 2.7644 estimate D2E/DX2 ! ! R16 R(2,10) 2.7642 estimate D2E/DX2 ! ! R17 R(2,13) 2.6293 estimate D2E/DX2 ! ! R18 R(2,19) 2.8302 estimate D2E/DX2 ! ! R19 R(2,20) 2.8277 estimate D2E/DX2 ! ! R20 R(2,21) 2.8278 estimate D2E/DX2 ! ! R21 R(2,22) 2.8303 estimate D2E/DX2 ! ! R22 R(2,23) 2.8336 estimate D2E/DX2 ! ! R23 R(3,6) 2.7654 estimate D2E/DX2 ! ! R24 R(3,8) 2.7642 estimate D2E/DX2 ! ! R25 R(3,11) 2.7643 estimate D2E/DX2 ! ! R26 R(3,12) 2.7644 estimate D2E/DX2 ! ! R27 R(3,13) 2.6293 estimate D2E/DX2 ! ! R28 R(3,14) 2.8278 estimate D2E/DX2 ! ! R29 R(3,15) 2.8303 estimate D2E/DX2 ! ! R30 R(3,24) 2.8302 estimate D2E/DX2 ! ! R31 R(3,25) 2.8277 estimate D2E/DX2 ! ! R32 R(3,26) 2.8336 estimate D2E/DX2 ! ! R33 R(4,6) 2.7619 estimate D2E/DX2 ! ! R34 R(4,7) 2.7668 estimate D2E/DX2 ! ! R35 R(4,8) 2.7657 estimate D2E/DX2 ! ! R36 R(4,9) 2.7632 estimate D2E/DX2 ! ! R37 R(4,13) 2.6299 estimate D2E/DX2 ! ! R38 R(4,21) 2.8346 estimate D2E/DX2 ! ! R39 R(4,22) 2.8313 estimate D2E/DX2 ! ! R40 R(4,27) 2.8327 estimate D2E/DX2 ! ! R41 R(4,28) 2.8308 estimate D2E/DX2 ! ! R42 R(4,29) 2.8297 estimate D2E/DX2 ! ! R43 R(5,7) 2.7667 estimate D2E/DX2 ! ! R44 R(5,10) 2.7634 estimate D2E/DX2 ! ! R45 R(5,12) 2.7655 estimate D2E/DX2 ! ! R46 R(5,13) 2.6298 estimate D2E/DX2 ! ! R47 R(5,16) 2.831 estimate D2E/DX2 ! ! R48 R(5,17) 2.8328 estimate D2E/DX2 ! ! R49 R(5,19) 2.8314 estimate D2E/DX2 ! ! R50 R(5,20) 2.8344 estimate D2E/DX2 ! ! R51 R(5,30) 2.8296 estimate D2E/DX2 ! ! R52 R(6,8) 2.7634 estimate D2E/DX2 ! ! R53 R(6,9) 2.7655 estimate D2E/DX2 ! ! R54 R(6,11) 2.7667 estimate D2E/DX2 ! ! R55 R(6,13) 2.6298 estimate D2E/DX2 ! ! R56 R(6,24) 2.8314 estimate D2E/DX2 ! ! R57 R(6,25) 2.8344 estimate D2E/DX2 ! ! R58 R(6,27) 2.831 estimate D2E/DX2 ! ! R59 R(6,28) 2.8328 estimate D2E/DX2 ! ! R60 R(6,31) 2.8296 estimate D2E/DX2 ! ! R61 R(7,8) 2.7641 estimate D2E/DX2 ! ! R62 R(7,12) 2.7643 estimate D2E/DX2 ! ! R63 R(7,13) 2.629 estimate D2E/DX2 ! ! R64 R(7,20) 2.8313 estimate D2E/DX2 ! ! R65 R(7,21) 2.8312 estimate D2E/DX2 ! ! R66 R(7,29) 2.8305 estimate D2E/DX2 ! ! R67 R(7,30) 2.8307 estimate D2E/DX2 ! ! R68 R(7,32) 2.8313 estimate D2E/DX2 ! ! R69 R(8,12) 2.7634 estimate D2E/DX2 ! ! R70 R(8,13) 2.6288 estimate D2E/DX2 ! ! R71 R(8,24) 2.8319 estimate D2E/DX2 ! ! R72 R(8,26) 2.8286 estimate D2E/DX2 ! ! R73 R(8,27) 2.8324 estimate D2E/DX2 ! ! R74 R(8,29) 2.8283 estimate D2E/DX2 ! ! R75 R(8,32) 2.8347 estimate D2E/DX2 ! ! R76 R(9,10) 2.7634 estimate D2E/DX2 ! ! R77 R(9,11) 2.7643 estimate D2E/DX2 ! ! R78 R(9,13) 2.6289 estimate D2E/DX2 ! ! R79 R(9,22) 2.8319 estimate D2E/DX2 ! ! R80 R(9,23) 2.8287 estimate D2E/DX2 ! ! R81 R(9,28) 2.8322 estimate D2E/DX2 ! ! R82 R(9,31) 2.8283 estimate D2E/DX2 ! ! R83 R(9,33) 2.8348 estimate D2E/DX2 ! ! R84 R(10,11) 2.7641 estimate D2E/DX2 ! ! R85 R(10,13) 2.6288 estimate D2E/DX2 ! ! R86 R(10,16) 2.8324 estimate D2E/DX2 ! ! R87 R(10,18) 2.8283 estimate D2E/DX2 ! ! R88 R(10,19) 2.8319 estimate D2E/DX2 ! ! R89 R(10,23) 2.8286 estimate D2E/DX2 ! ! R90 R(10,33) 2.8347 estimate D2E/DX2 ! ! R91 R(11,13) 2.629 estimate D2E/DX2 ! ! R92 R(11,14) 2.8312 estimate D2E/DX2 ! ! R93 R(11,18) 2.8305 estimate D2E/DX2 ! ! R94 R(11,25) 2.8313 estimate D2E/DX2 ! ! R95 R(11,31) 2.8307 estimate D2E/DX2 ! ! R96 R(11,33) 2.8313 estimate D2E/DX2 ! ! R97 R(12,13) 2.6289 estimate D2E/DX2 ! ! R98 R(12,15) 2.8319 estimate D2E/DX2 ! ! R99 R(12,17) 2.8322 estimate D2E/DX2 ! ! R100 R(12,26) 2.8287 estimate D2E/DX2 ! ! R101 R(12,30) 2.8283 estimate D2E/DX2 ! ! R102 R(12,32) 2.8348 estimate D2E/DX2 ! ! R103 R(14,15) 3.1581 estimate D2E/DX2 ! ! R104 R(14,18) 3.1646 estimate D2E/DX2 ! ! R105 R(14,25) 3.152 estimate D2E/DX2 ! ! R106 R(15,17) 3.1614 estimate D2E/DX2 ! ! R107 R(15,26) 3.1607 estimate D2E/DX2 ! ! R108 R(16,17) 3.1651 estimate D2E/DX2 ! ! R109 R(16,18) 3.1561 estimate D2E/DX2 ! ! R110 R(16,19) 3.1613 estimate D2E/DX2 ! ! R111 R(17,30) 3.1562 estimate D2E/DX2 ! ! R112 R(18,33) 3.1592 estimate D2E/DX2 ! ! R113 R(19,20) 3.1582 estimate D2E/DX2 ! ! R114 R(19,23) 3.1607 estimate D2E/DX2 ! ! R115 R(20,21) 3.152 estimate D2E/DX2 ! ! R116 R(20,30) 3.1646 estimate D2E/DX2 ! ! R117 R(21,22) 3.1581 estimate D2E/DX2 ! ! R118 R(21,29) 3.1646 estimate D2E/DX2 ! ! R119 R(22,23) 3.1607 estimate D2E/DX2 ! ! R120 R(22,28) 3.1614 estimate D2E/DX2 ! ! R121 R(23,33) 3.1596 estimate D2E/DX2 ! ! R122 R(24,25) 3.1582 estimate D2E/DX2 ! ! R123 R(24,26) 3.1607 estimate D2E/DX2 ! ! R124 R(24,27) 3.1613 estimate D2E/DX2 ! ! R125 R(25,31) 3.1646 estimate D2E/DX2 ! ! R126 R(26,32) 3.1596 estimate D2E/DX2 ! ! R127 R(27,28) 3.1651 estimate D2E/DX2 ! ! R128 R(27,29) 3.1561 estimate D2E/DX2 ! ! R129 R(28,31) 3.1562 estimate D2E/DX2 ! ! R130 R(29,32) 3.1592 estimate D2E/DX2 ! ! R131 R(30,32) 3.1591 estimate D2E/DX2 ! ! R132 R(31,33) 3.1591 estimate D2E/DX2 ! ! A1 A(3,1,5) 108.0519 estimate D2E/DX2 ! ! A2 A(3,1,10) 107.9276 estimate D2E/DX2 ! ! A3 A(3,1,17) 114.5239 estimate D2E/DX2 ! ! A4 A(3,1,18) 114.4535 estimate D2E/DX2 ! ! A5 A(5,1,11) 107.9779 estimate D2E/DX2 ! ! A6 A(5,1,15) 114.6151 estimate D2E/DX2 ! ! A7 A(5,1,18) 114.4071 estimate D2E/DX2 ! ! A8 A(10,1,12) 107.998 estimate D2E/DX2 ! ! A9 A(10,1,14) 114.4381 estimate D2E/DX2 ! ! A10 A(10,1,17) 114.5983 estimate D2E/DX2 ! ! A11 A(11,1,12) 107.9552 estimate D2E/DX2 ! ! A12 A(11,1,15) 114.4122 estimate D2E/DX2 ! ! A13 A(11,1,16) 114.4261 estimate D2E/DX2 ! ! A14 A(12,1,14) 114.3879 estimate D2E/DX2 ! ! A15 A(12,1,16) 114.6091 estimate D2E/DX2 ! ! A16 A(13,1,14) 108.1627 estimate D2E/DX2 ! ! A17 A(13,1,15) 108.2928 estimate D2E/DX2 ! ! A18 A(13,1,16) 108.3177 estimate D2E/DX2 ! ! A19 A(13,1,17) 108.3763 estimate D2E/DX2 ! ! A20 A(13,1,18) 108.2276 estimate D2E/DX2 ! ! A21 A(14,1,16) 129.135 estimate D2E/DX2 ! ! A22 A(14,1,17) 129.0912 estimate D2E/DX2 ! ! A23 A(15,1,16) 129.2301 estimate D2E/DX2 ! ! A24 A(15,1,18) 129.094 estimate D2E/DX2 ! ! A25 A(17,1,18) 129.1154 estimate D2E/DX2 ! ! A26 A(4,2,5) 108.054 estimate D2E/DX2 ! ! A27 A(4,2,10) 107.9631 estimate D2E/DX2 ! ! A28 A(4,2,20) 114.5558 estimate D2E/DX2 ! ! A29 A(4,2,23) 114.3997 estimate D2E/DX2 ! ! A30 A(5,2,9) 107.9708 estimate D2E/DX2 ! ! A31 A(5,2,21) 114.5513 estimate D2E/DX2 ! ! A32 A(5,2,23) 114.4094 estimate D2E/DX2 ! ! A33 A(7,2,9) 107.9922 estimate D2E/DX2 ! ! A34 A(7,2,10) 107.9983 estimate D2E/DX2 ! ! A35 A(7,2,19) 114.5333 estimate D2E/DX2 ! ! A36 A(7,2,22) 114.5234 estimate D2E/DX2 ! ! A37 A(9,2,19) 114.499 estimate D2E/DX2 ! ! A38 A(9,2,21) 114.567 estimate D2E/DX2 ! ! A39 A(10,2,20) 114.5771 estimate D2E/DX2 ! ! A40 A(10,2,22) 114.4951 estimate D2E/DX2 ! ! A41 A(13,2,19) 108.3424 estimate D2E/DX2 ! ! A42 A(13,2,20) 108.3844 estimate D2E/DX2 ! ! A43 A(13,2,21) 108.3811 estimate D2E/DX2 ! ! A44 A(13,2,22) 108.3404 estimate D2E/DX2 ! ! A45 A(13,2,23) 108.2018 estimate D2E/DX2 ! ! A46 A(19,2,21) 129.0022 estimate D2E/DX2 ! ! A47 A(19,2,22) 129.0224 estimate D2E/DX2 ! ! A48 A(20,2,22) 128.9969 estimate D2E/DX2 ! ! A49 A(20,2,23) 129.1345 estimate D2E/DX2 ! ! A50 A(21,2,23) 129.131 estimate D2E/DX2 ! ! A51 A(1,3,6) 108.054 estimate D2E/DX2 ! ! A52 A(1,3,8) 107.9631 estimate D2E/DX2 ! ! A53 A(1,3,25) 114.5558 estimate D2E/DX2 ! ! A54 A(1,3,26) 114.3997 estimate D2E/DX2 ! ! A55 A(6,3,12) 107.9708 estimate D2E/DX2 ! ! A56 A(6,3,14) 114.5513 estimate D2E/DX2 ! ! A57 A(6,3,26) 114.4094 estimate D2E/DX2 ! ! A58 A(8,3,11) 107.9983 estimate D2E/DX2 ! ! A59 A(8,3,15) 114.4951 estimate D2E/DX2 ! ! A60 A(8,3,25) 114.5771 estimate D2E/DX2 ! ! A61 A(11,3,12) 107.9922 estimate D2E/DX2 ! ! A62 A(11,3,15) 114.5234 estimate D2E/DX2 ! ! A63 A(11,3,24) 114.5333 estimate D2E/DX2 ! ! A64 A(12,3,14) 114.567 estimate D2E/DX2 ! ! A65 A(12,3,24) 114.499 estimate D2E/DX2 ! ! A66 A(13,3,14) 108.3811 estimate D2E/DX2 ! ! A67 A(13,3,15) 108.3404 estimate D2E/DX2 ! ! A68 A(13,3,24) 108.3424 estimate D2E/DX2 ! ! A69 A(13,3,25) 108.3844 estimate D2E/DX2 ! ! A70 A(13,3,26) 108.2018 estimate D2E/DX2 ! ! A71 A(14,3,24) 129.0022 estimate D2E/DX2 ! ! A72 A(14,3,26) 129.131 estimate D2E/DX2 ! ! A73 A(15,3,24) 129.0224 estimate D2E/DX2 ! ! A74 A(15,3,25) 128.9969 estimate D2E/DX2 ! ! A75 A(25,3,26) 129.1345 estimate D2E/DX2 ! ! A76 A(2,4,6) 108.0519 estimate D2E/DX2 ! ! A77 A(2,4,8) 107.9276 estimate D2E/DX2 ! ! A78 A(2,4,28) 114.5239 estimate D2E/DX2 ! ! A79 A(2,4,29) 114.4535 estimate D2E/DX2 ! ! A80 A(6,4,7) 107.9779 estimate D2E/DX2 ! ! A81 A(6,4,22) 114.6151 estimate D2E/DX2 ! ! A82 A(6,4,29) 114.4071 estimate D2E/DX2 ! ! A83 A(7,4,9) 107.9552 estimate D2E/DX2 ! ! A84 A(7,4,22) 114.4122 estimate D2E/DX2 ! ! A85 A(7,4,27) 114.4261 estimate D2E/DX2 ! ! A86 A(8,4,9) 107.998 estimate D2E/DX2 ! ! A87 A(8,4,21) 114.4381 estimate D2E/DX2 ! ! A88 A(8,4,28) 114.5983 estimate D2E/DX2 ! ! A89 A(9,4,21) 114.3879 estimate D2E/DX2 ! ! A90 A(9,4,27) 114.6091 estimate D2E/DX2 ! ! A91 A(13,4,21) 108.1627 estimate D2E/DX2 ! ! A92 A(13,4,22) 108.2928 estimate D2E/DX2 ! ! A93 A(13,4,27) 108.3177 estimate D2E/DX2 ! ! A94 A(13,4,28) 108.3763 estimate D2E/DX2 ! ! A95 A(13,4,29) 108.2276 estimate D2E/DX2 ! ! A96 A(21,4,27) 129.135 estimate D2E/DX2 ! ! A97 A(21,4,28) 129.0912 estimate D2E/DX2 ! ! A98 A(22,4,27) 129.2301 estimate D2E/DX2 ! ! A99 A(22,4,29) 129.094 estimate D2E/DX2 ! ! A100 A(28,4,29) 129.1154 estimate D2E/DX2 ! ! A101 A(1,5,2) 108.0566 estimate D2E/DX2 ! ! A102 A(1,5,7) 107.9813 estimate D2E/DX2 ! ! A103 A(1,5,19) 114.607 estimate D2E/DX2 ! ! A104 A(1,5,30) 114.4063 estimate D2E/DX2 ! ! A105 A(2,5,12) 107.9404 estimate D2E/DX2 ! ! A106 A(2,5,16) 114.5174 estimate D2E/DX2 ! ! A107 A(2,5,30) 114.4624 estimate D2E/DX2 ! ! A108 A(7,5,10) 107.9515 estimate D2E/DX2 ! ! A109 A(7,5,17) 114.4325 estimate D2E/DX2 ! ! A110 A(7,5,19) 114.4196 estimate D2E/DX2 ! ! A111 A(10,5,12) 107.9958 estimate D2E/DX2 ! ! A112 A(10,5,17) 114.6047 estimate D2E/DX2 ! ! A113 A(10,5,20) 114.388 estimate D2E/DX2 ! ! A114 A(12,5,16) 114.5893 estimate D2E/DX2 ! ! A115 A(12,5,20) 114.4507 estimate D2E/DX2 ! ! A116 A(13,5,16) 108.3705 estimate D2E/DX2 ! ! A117 A(13,5,17) 108.3175 estimate D2E/DX2 ! ! A118 A(13,5,19) 108.2923 estimate D2E/DX2 ! ! A119 A(13,5,20) 108.1711 estimate D2E/DX2 ! ! A120 A(13,5,30) 108.2355 estimate D2E/DX2 ! ! A121 A(16,5,20) 129.0863 estimate D2E/DX2 ! ! A122 A(16,5,30) 129.112 estimate D2E/DX2 ! ! A123 A(17,5,19) 129.2188 estimate D2E/DX2 ! ! A124 A(17,5,20) 129.1369 estimate D2E/DX2 ! ! A125 A(19,5,30) 129.0983 estimate D2E/DX2 ! ! A126 A(3,6,4) 108.0566 estimate D2E/DX2 ! ! A127 A(3,6,9) 107.9404 estimate D2E/DX2 ! ! A128 A(3,6,27) 114.5174 estimate D2E/DX2 ! ! A129 A(3,6,31) 114.4624 estimate D2E/DX2 ! ! A130 A(4,6,11) 107.9813 estimate D2E/DX2 ! ! A131 A(4,6,24) 114.607 estimate D2E/DX2 ! ! A132 A(4,6,31) 114.4063 estimate D2E/DX2 ! ! A133 A(8,6,9) 107.9958 estimate D2E/DX2 ! ! A134 A(8,6,11) 107.9515 estimate D2E/DX2 ! ! A135 A(8,6,25) 114.388 estimate D2E/DX2 ! ! A136 A(8,6,28) 114.6047 estimate D2E/DX2 ! ! A137 A(9,6,25) 114.4507 estimate D2E/DX2 ! ! A138 A(9,6,27) 114.5893 estimate D2E/DX2 ! ! A139 A(11,6,24) 114.4196 estimate D2E/DX2 ! ! A140 A(11,6,28) 114.4325 estimate D2E/DX2 ! ! A141 A(13,6,24) 108.2923 estimate D2E/DX2 ! ! A142 A(13,6,25) 108.1711 estimate D2E/DX2 ! ! A143 A(13,6,27) 108.3705 estimate D2E/DX2 ! ! A144 A(13,6,28) 108.3175 estimate D2E/DX2 ! ! A145 A(13,6,31) 108.2355 estimate D2E/DX2 ! ! A146 A(24,6,28) 129.2188 estimate D2E/DX2 ! ! A147 A(24,6,31) 129.0983 estimate D2E/DX2 ! ! A148 A(25,6,27) 129.0863 estimate D2E/DX2 ! ! A149 A(25,6,28) 129.1369 estimate D2E/DX2 ! ! A150 A(27,6,31) 129.112 estimate D2E/DX2 ! ! A151 A(2,7,8) 108.012 estimate D2E/DX2 ! ! A152 A(2,7,12) 108.0053 estimate D2E/DX2 ! ! A153 A(2,7,29) 114.4715 estimate D2E/DX2 ! ! A154 A(2,7,30) 114.4608 estimate D2E/DX2 ! ! A155 A(4,7,5) 107.9841 estimate D2E/DX2 ! ! A156 A(4,7,12) 107.9857 estimate D2E/DX2 ! ! A157 A(4,7,20) 114.4038 estimate D2E/DX2 ! ! A158 A(4,7,32) 114.5547 estimate D2E/DX2 ! ! A159 A(5,7,8) 107.9825 estimate D2E/DX2 ! ! A160 A(5,7,21) 114.4014 estimate D2E/DX2 ! ! A161 A(5,7,32) 114.5467 estimate D2E/DX2 ! ! A162 A(8,7,21) 114.5976 estimate D2E/DX2 ! ! A163 A(8,7,30) 114.4507 estimate D2E/DX2 ! ! A164 A(12,7,20) 114.5854 estimate D2E/DX2 ! ! A165 A(12,7,29) 114.4558 estimate D2E/DX2 ! ! A166 A(13,7,20) 108.2856 estimate D2E/DX2 ! ! A167 A(13,7,21) 108.2896 estimate D2E/DX2 ! ! A168 A(13,7,29) 108.231 estimate D2E/DX2 ! ! A169 A(13,7,30) 108.2263 estimate D2E/DX2 ! ! A170 A(13,7,32) 108.4166 estimate D2E/DX2 ! ! A171 A(20,7,29) 129.0885 estimate D2E/DX2 ! ! A172 A(20,7,32) 129.0965 estimate D2E/DX2 ! ! A173 A(21,7,30) 129.0829 estimate D2E/DX2 ! ! A174 A(21,7,32) 129.1038 estimate D2E/DX2 ! ! A175 A(29,7,30) 129.1939 estimate D2E/DX2 ! ! A176 A(3,8,4) 107.9841 estimate D2E/DX2 ! ! A177 A(3,8,7) 108.021 estimate D2E/DX2 ! ! A178 A(3,8,27) 114.5102 estimate D2E/DX2 ! ! A179 A(3,8,32) 114.5889 estimate D2E/DX2 ! ! A180 A(4,8,12) 108.0428 estimate D2E/DX2 ! ! A181 A(4,8,24) 114.4714 estimate D2E/DX2 ! ! A182 A(4,8,32) 114.482 estimate D2E/DX2 ! ! A183 A(6,8,7) 108.013 estimate D2E/DX2 ! ! A184 A(6,8,12) 108.0535 estimate D2E/DX2 ! ! A185 A(6,8,26) 114.6302 estimate D2E/DX2 ! ! A186 A(6,8,29) 114.4064 estimate D2E/DX2 ! ! A187 A(7,8,26) 114.4542 estimate D2E/DX2 ! ! A188 A(7,8,27) 114.521 estimate D2E/DX2 ! ! A189 A(12,8,24) 114.4741 estimate D2E/DX2 ! ! A190 A(12,8,29) 114.5555 estimate D2E/DX2 ! ! A191 A(13,8,24) 108.3071 estimate D2E/DX2 ! ! A192 A(13,8,26) 108.3624 estimate D2E/DX2 ! ! A193 A(13,8,27) 108.3583 estimate D2E/DX2 ! ! A194 A(13,8,29) 108.3026 estimate D2E/DX2 ! ! A195 A(13,8,32) 108.3223 estimate D2E/DX2 ! ! A196 A(24,8,29) 129.0652 estimate D2E/DX2 ! ! A197 A(24,8,32) 129.1211 estimate D2E/DX2 ! ! A198 A(26,8,27) 129.0741 estimate D2E/DX2 ! ! A199 A(26,8,29) 129.0368 estimate D2E/DX2 ! ! A200 A(27,8,32) 128.9859 estimate D2E/DX2 ! ! A201 A(2,9,6) 107.9869 estimate D2E/DX2 ! ! A202 A(2,9,11) 108.0089 estimate D2E/DX2 ! ! A203 A(2,9,28) 114.5194 estimate D2E/DX2 ! ! A204 A(2,9,33) 114.5806 estimate D2E/DX2 ! ! A205 A(4,9,10) 108.0556 estimate D2E/DX2 ! ! A206 A(4,9,11) 108.0142 estimate D2E/DX2 ! ! A207 A(4,9,23) 114.6331 estimate D2E/DX2 ! ! A208 A(4,9,31) 114.4081 estimate D2E/DX2 ! ! A209 A(6,9,10) 108.035 estimate D2E/DX2 ! ! A210 A(6,9,22) 114.4839 estimate D2E/DX2 ! ! A211 A(6,9,33) 114.474 estimate D2E/DX2 ! ! A212 A(10,9,22) 114.4686 estimate D2E/DX2 ! ! A213 A(10,9,31) 114.5481 estimate D2E/DX2 ! ! A214 A(11,9,23) 114.4426 estimate D2E/DX2 ! ! A215 A(11,9,28) 114.5276 estimate D2E/DX2 ! ! A216 A(13,9,22) 108.3057 estimate D2E/DX2 ! ! A217 A(13,9,23) 108.3563 estimate D2E/DX2 ! ! A218 A(13,9,28) 108.363 estimate D2E/DX2 ! ! A219 A(13,9,31) 108.3004 estimate D2E/DX2 ! ! A220 A(13,9,33) 108.3166 estimate D2E/DX2 ! ! A221 A(22,9,31) 129.0774 estimate D2E/DX2 ! ! A222 A(22,9,33) 129.12 estimate D2E/DX2 ! ! A223 A(23,9,28) 129.0794 estimate D2E/DX2 ! ! A224 A(23,9,31) 129.035 estimate D2E/DX2 ! ! A225 A(28,9,33) 128.9862 estimate D2E/DX2 ! ! A226 A(1,10,2) 107.9841 estimate D2E/DX2 ! ! A227 A(1,10,9) 108.0428 estimate D2E/DX2 ! ! A228 A(1,10,19) 114.4714 estimate D2E/DX2 ! ! A229 A(1,10,33) 114.482 estimate D2E/DX2 ! ! A230 A(2,10,11) 108.021 estimate D2E/DX2 ! ! A231 A(2,10,16) 114.5102 estimate D2E/DX2 ! ! A232 A(2,10,33) 114.5889 estimate D2E/DX2 ! ! A233 A(5,10,9) 108.0535 estimate D2E/DX2 ! ! A234 A(5,10,11) 108.013 estimate D2E/DX2 ! ! A235 A(5,10,18) 114.4064 estimate D2E/DX2 ! ! A236 A(5,10,23) 114.6302 estimate D2E/DX2 ! ! A237 A(9,10,18) 114.5555 estimate D2E/DX2 ! ! A238 A(9,10,19) 114.4741 estimate D2E/DX2 ! ! A239 A(11,10,16) 114.521 estimate D2E/DX2 ! ! A240 A(11,10,23) 114.4542 estimate D2E/DX2 ! ! A241 A(13,10,16) 108.3583 estimate D2E/DX2 ! ! A242 A(13,10,18) 108.3026 estimate D2E/DX2 ! ! A243 A(13,10,19) 108.3071 estimate D2E/DX2 ! ! A244 A(13,10,23) 108.3624 estimate D2E/DX2 ! ! A245 A(13,10,33) 108.3223 estimate D2E/DX2 ! ! A246 A(16,10,23) 129.0741 estimate D2E/DX2 ! ! A247 A(16,10,33) 128.9859 estimate D2E/DX2 ! ! A248 A(18,10,19) 129.0652 estimate D2E/DX2 ! ! A249 A(18,10,23) 129.0368 estimate D2E/DX2 ! ! A250 A(19,10,33) 129.1211 estimate D2E/DX2 ! ! A251 A(1,11,6) 107.9841 estimate D2E/DX2 ! ! A252 A(1,11,9) 107.9857 estimate D2E/DX2 ! ! A253 A(1,11,25) 114.4038 estimate D2E/DX2 ! ! A254 A(1,11,33) 114.5547 estimate D2E/DX2 ! ! A255 A(3,11,9) 108.0053 estimate D2E/DX2 ! ! A256 A(3,11,10) 108.012 estimate D2E/DX2 ! ! A257 A(3,11,18) 114.4715 estimate D2E/DX2 ! ! A258 A(3,11,31) 114.4608 estimate D2E/DX2 ! ! A259 A(6,11,10) 107.9825 estimate D2E/DX2 ! ! A260 A(6,11,14) 114.4014 estimate D2E/DX2 ! ! A261 A(6,11,33) 114.5467 estimate D2E/DX2 ! ! A262 A(9,11,18) 114.4558 estimate D2E/DX2 ! ! A263 A(9,11,25) 114.5854 estimate D2E/DX2 ! ! A264 A(10,11,14) 114.5976 estimate D2E/DX2 ! ! A265 A(10,11,31) 114.4507 estimate D2E/DX2 ! ! A266 A(13,11,14) 108.2896 estimate D2E/DX2 ! ! A267 A(13,11,18) 108.231 estimate D2E/DX2 ! ! A268 A(13,11,25) 108.2856 estimate D2E/DX2 ! ! A269 A(13,11,31) 108.2263 estimate D2E/DX2 ! ! A270 A(13,11,33) 108.4166 estimate D2E/DX2 ! ! A271 A(14,11,31) 129.0829 estimate D2E/DX2 ! ! A272 A(14,11,33) 129.1038 estimate D2E/DX2 ! ! A273 A(18,11,25) 129.0885 estimate D2E/DX2 ! ! A274 A(18,11,31) 129.1939 estimate D2E/DX2 ! ! A275 A(25,11,33) 129.0965 estimate D2E/DX2 ! ! A276 A(1,12,7) 108.0142 estimate D2E/DX2 ! ! A277 A(1,12,8) 108.0556 estimate D2E/DX2 ! ! A278 A(1,12,26) 114.6331 estimate D2E/DX2 ! ! A279 A(1,12,30) 114.4081 estimate D2E/DX2 ! ! A280 A(3,12,5) 107.9869 estimate D2E/DX2 ! ! A281 A(3,12,7) 108.0089 estimate D2E/DX2 ! ! A282 A(3,12,17) 114.5194 estimate D2E/DX2 ! ! A283 A(3,12,32) 114.5806 estimate D2E/DX2 ! ! A284 A(5,12,8) 108.035 estimate D2E/DX2 ! ! A285 A(5,12,15) 114.4839 estimate D2E/DX2 ! ! A286 A(5,12,32) 114.474 estimate D2E/DX2 ! ! A287 A(7,12,17) 114.5276 estimate D2E/DX2 ! ! A288 A(7,12,26) 114.4426 estimate D2E/DX2 ! ! A289 A(8,12,15) 114.4686 estimate D2E/DX2 ! ! A290 A(8,12,30) 114.5481 estimate D2E/DX2 ! ! A291 A(13,12,15) 108.3057 estimate D2E/DX2 ! ! A292 A(13,12,17) 108.363 estimate D2E/DX2 ! ! A293 A(13,12,26) 108.3563 estimate D2E/DX2 ! ! A294 A(13,12,30) 108.3004 estimate D2E/DX2 ! ! A295 A(13,12,32) 108.3166 estimate D2E/DX2 ! ! A296 A(15,12,30) 129.0774 estimate D2E/DX2 ! ! A297 A(15,12,32) 129.12 estimate D2E/DX2 ! ! A298 A(17,12,26) 129.0794 estimate D2E/DX2 ! ! A299 A(17,12,32) 128.9862 estimate D2E/DX2 ! ! A300 A(26,12,30) 129.035 estimate D2E/DX2 ! ! A301 A(1,13,2) 116.5465 estimate D2E/DX2 ! ! A302 A(1,13,6) 116.6493 estimate D2E/DX2 ! ! A303 A(1,13,7) 116.5133 estimate D2E/DX2 ! ! A304 A(1,13,8) 116.5389 estimate D2E/DX2 ! ! A305 A(1,13,9) 116.6049 estimate D2E/DX2 ! ! A306 A(2,13,6) 116.5522 estimate D2E/DX2 ! ! A307 A(2,13,8) 116.569 estimate D2E/DX2 ! ! A308 A(2,13,11) 116.5688 estimate D2E/DX2 ! ! A309 A(2,13,12) 116.5661 estimate D2E/DX2 ! ! A310 A(3,13,4) 116.5465 estimate D2E/DX2 ! ! A311 A(3,13,5) 116.5522 estimate D2E/DX2 ! ! A312 A(3,13,7) 116.5688 estimate D2E/DX2 ! ! A313 A(3,13,9) 116.5661 estimate D2E/DX2 ! ! A314 A(3,13,10) 116.569 estimate D2E/DX2 ! ! A315 A(4,13,5) 116.6493 estimate D2E/DX2 ! ! A316 A(4,13,10) 116.5389 estimate D2E/DX2 ! ! A317 A(4,13,11) 116.5133 estimate D2E/DX2 ! ! A318 A(4,13,12) 116.6049 estimate D2E/DX2 ! ! A319 A(5,13,8) 116.5962 estimate D2E/DX2 ! ! A320 A(5,13,9) 116.5437 estimate D2E/DX2 ! ! A321 A(5,13,11) 116.5142 estimate D2E/DX2 ! ! A322 A(6,13,7) 116.5142 estimate D2E/DX2 ! ! A323 A(6,13,10) 116.5962 estimate D2E/DX2 ! ! A324 A(6,13,12) 116.5437 estimate D2E/DX2 ! ! A325 A(7,13,9) 116.5624 estimate D2E/DX2 ! ! A326 A(7,13,10) 116.5675 estimate D2E/DX2 ! ! A327 A(8,13,9) 116.5826 estimate D2E/DX2 ! ! A328 A(8,13,11) 116.5675 estimate D2E/DX2 ! ! A329 A(10,13,12) 116.5826 estimate D2E/DX2 ! ! A330 A(11,13,12) 116.5624 estimate D2E/DX2 ! ! A331 A(1,14,25) 103.5105 estimate D2E/DX2 ! ! A332 A(3,14,18) 103.3218 estimate D2E/DX2 ! ! A333 A(11,14,15) 103.4439 estimate D2E/DX2 ! ! A334 A(15,14,18) 107.8873 estimate D2E/DX2 ! ! A335 A(15,14,25) 108.0539 estimate D2E/DX2 ! ! A336 A(18,14,25) 108.0574 estimate D2E/DX2 ! ! A337 A(1,15,26) 103.3938 estimate D2E/DX2 ! ! A338 A(3,15,17) 103.4284 estimate D2E/DX2 ! ! A339 A(12,15,14) 103.3983 estimate D2E/DX2 ! ! A340 A(14,15,17) 108.085 estimate D2E/DX2 ! ! A341 A(14,15,26) 108.0177 estimate D2E/DX2 ! ! A342 A(17,15,26) 107.8901 estimate D2E/DX2 ! ! A343 A(1,16,19) 103.3646 estimate D2E/DX2 ! ! A344 A(5,16,18) 103.3263 estimate D2E/DX2 ! ! A345 A(10,16,17) 103.3487 estimate D2E/DX2 ! ! A346 A(17,16,18) 107.9248 estimate D2E/DX2 ! ! A347 A(17,16,19) 107.9682 estimate D2E/DX2 ! ! A348 A(18,16,19) 107.9793 estimate D2E/DX2 ! ! A349 A(1,17,30) 103.3254 estimate D2E/DX2 ! ! A350 A(5,17,15) 103.3614 estimate D2E/DX2 ! ! A351 A(12,17,16) 103.3474 estimate D2E/DX2 ! ! A352 A(15,17,16) 107.9652 estimate D2E/DX2 ! ! A353 A(15,17,30) 107.9805 estimate D2E/DX2 ! ! A354 A(16,17,30) 107.923 estimate D2E/DX2 ! ! A355 A(1,18,33) 103.5682 estimate D2E/DX2 ! ! A356 A(10,18,14) 103.4253 estimate D2E/DX2 ! ! A357 A(11,18,16) 103.558 estimate D2E/DX2 ! ! A358 A(14,18,16) 108.1377 estimate D2E/DX2 ! ! A359 A(14,18,33) 107.9075 estimate D2E/DX2 ! ! A360 A(16,18,33) 108.1721 estimate D2E/DX2 ! ! A361 A(2,19,16) 103.4287 estimate D2E/DX2 ! ! A362 A(5,19,23) 103.3929 estimate D2E/DX2 ! ! A363 A(10,19,20) 103.3964 estimate D2E/DX2 ! ! A364 A(16,19,20) 108.0849 estimate D2E/DX2 ! ! A365 A(16,19,23) 107.8939 estimate D2E/DX2 ! ! A366 A(20,19,23) 108.0147 estimate D2E/DX2 ! ! A367 A(2,20,30) 103.3214 estimate D2E/DX2 ! ! A368 A(5,20,21) 103.5064 estimate D2E/DX2 ! ! A369 A(7,20,19) 103.4433 estimate D2E/DX2 ! ! A370 A(19,20,21) 108.0547 estimate D2E/DX2 ! ! A371 A(19,20,30) 107.8864 estimate D2E/DX2 ! ! A372 A(21,20,30) 108.0558 estimate D2E/DX2 ! ! A373 A(2,21,29) 103.3218 estimate D2E/DX2 ! ! A374 A(4,21,20) 103.5105 estimate D2E/DX2 ! ! A375 A(7,21,22) 103.4439 estimate D2E/DX2 ! ! A376 A(20,21,22) 108.0539 estimate D2E/DX2 ! ! A377 A(20,21,29) 108.0574 estimate D2E/DX2 ! ! A378 A(22,21,29) 107.8873 estimate D2E/DX2 ! ! A379 A(2,22,28) 103.4284 estimate D2E/DX2 ! ! A380 A(4,22,23) 103.3938 estimate D2E/DX2 ! ! A381 A(9,22,21) 103.3983 estimate D2E/DX2 ! ! A382 A(21,22,23) 108.0177 estimate D2E/DX2 ! ! A383 A(21,22,28) 108.085 estimate D2E/DX2 ! ! A384 A(23,22,28) 107.8901 estimate D2E/DX2 ! ! A385 A(2,23,33) 103.5162 estimate D2E/DX2 ! ! A386 A(9,23,19) 103.4142 estimate D2E/DX2 ! ! A387 A(10,23,22) 103.4116 estimate D2E/DX2 ! ! A388 A(19,23,22) 107.8587 estimate D2E/DX2 ! ! A389 A(19,23,33) 108.1208 estimate D2E/DX2 ! ! A390 A(22,23,33) 108.1218 estimate D2E/DX2 ! ! A391 A(3,24,27) 103.4287 estimate D2E/DX2 ! ! A392 A(6,24,26) 103.3929 estimate D2E/DX2 ! ! A393 A(8,24,25) 103.3964 estimate D2E/DX2 ! ! A394 A(25,24,26) 108.0147 estimate D2E/DX2 ! ! A395 A(25,24,27) 108.0849 estimate D2E/DX2 ! ! A396 A(26,24,27) 107.8939 estimate D2E/DX2 ! ! A397 A(3,25,31) 103.3214 estimate D2E/DX2 ! ! A398 A(6,25,14) 103.5064 estimate D2E/DX2 ! ! A399 A(11,25,24) 103.4433 estimate D2E/DX2 ! ! A400 A(14,25,24) 108.0547 estimate D2E/DX2 ! ! A401 A(14,25,31) 108.0558 estimate D2E/DX2 ! ! A402 A(24,25,31) 107.8864 estimate D2E/DX2 ! ! A403 A(3,26,32) 103.5162 estimate D2E/DX2 ! ! A404 A(8,26,15) 103.4116 estimate D2E/DX2 ! ! A405 A(12,26,24) 103.4142 estimate D2E/DX2 ! ! A406 A(15,26,24) 107.8587 estimate D2E/DX2 ! ! A407 A(15,26,32) 108.1218 estimate D2E/DX2 ! ! A408 A(24,26,32) 108.1208 estimate D2E/DX2 ! ! A409 A(4,27,24) 103.3646 estimate D2E/DX2 ! ! A410 A(6,27,29) 103.3263 estimate D2E/DX2 ! ! A411 A(8,27,28) 103.3487 estimate D2E/DX2 ! ! A412 A(24,27,28) 107.9682 estimate D2E/DX2 ! ! A413 A(24,27,29) 107.9793 estimate D2E/DX2 ! ! A414 A(28,27,29) 107.9248 estimate D2E/DX2 ! ! A415 A(4,28,31) 103.3254 estimate D2E/DX2 ! ! A416 A(6,28,22) 103.3614 estimate D2E/DX2 ! ! A417 A(9,28,27) 103.3474 estimate D2E/DX2 ! ! A418 A(22,28,27) 107.9652 estimate D2E/DX2 ! ! A419 A(22,28,31) 107.9805 estimate D2E/DX2 ! ! A420 A(27,28,31) 107.923 estimate D2E/DX2 ! ! A421 A(4,29,32) 103.5682 estimate D2E/DX2 ! ! A422 A(7,29,27) 103.558 estimate D2E/DX2 ! ! A423 A(8,29,21) 103.4253 estimate D2E/DX2 ! ! A424 A(21,29,27) 108.1377 estimate D2E/DX2 ! ! A425 A(21,29,32) 107.9075 estimate D2E/DX2 ! ! A426 A(27,29,32) 108.1721 estimate D2E/DX2 ! ! A427 A(5,30,32) 103.565 estimate D2E/DX2 ! ! A428 A(7,30,17) 103.5587 estimate D2E/DX2 ! ! A429 A(12,30,20) 103.4275 estimate D2E/DX2 ! ! A430 A(17,30,20) 108.1375 estimate D2E/DX2 ! ! A431 A(17,30,32) 108.1696 estimate D2E/DX2 ! ! A432 A(20,30,32) 107.9106 estimate D2E/DX2 ! ! A433 A(6,31,33) 103.565 estimate D2E/DX2 ! ! A434 A(9,31,25) 103.4275 estimate D2E/DX2 ! ! A435 A(11,31,28) 103.5587 estimate D2E/DX2 ! ! A436 A(25,31,28) 108.1375 estimate D2E/DX2 ! ! A437 A(25,31,33) 107.9106 estimate D2E/DX2 ! ! A438 A(28,31,33) 108.1696 estimate D2E/DX2 ! ! A439 A(7,32,26) 103.2967 estimate D2E/DX2 ! ! A440 A(8,32,30) 103.2807 estimate D2E/DX2 ! ! A441 A(12,32,29) 103.2823 estimate D2E/DX2 ! ! A442 A(26,32,29) 107.8338 estimate D2E/DX2 ! ! A443 A(26,32,30) 107.8376 estimate D2E/DX2 ! ! A444 A(29,32,30) 108.0676 estimate D2E/DX2 ! ! A445 A(9,33,18) 103.2823 estimate D2E/DX2 ! ! A446 A(10,33,31) 103.2807 estimate D2E/DX2 ! ! A447 A(11,33,23) 103.2967 estimate D2E/DX2 ! ! A448 A(18,33,23) 107.8338 estimate D2E/DX2 ! ! A449 A(18,33,31) 108.0676 estimate D2E/DX2 ! ! A450 A(23,33,31) 107.8376 estimate D2E/DX2 ! ! A451 L(3,1,16,2,-1) 166.5802 estimate D2E/DX2 ! ! A452 L(5,1,14,6,-1) 166.4861 estimate D2E/DX2 ! ! A453 L(10,1,15,6,-1) 168.3766 estimate D2E/DX2 ! ! A454 L(11,1,17,2,-1) 168.5298 estimate D2E/DX2 ! ! A455 L(12,1,18,2,-1) 168.424 estimate D2E/DX2 ! ! A456 L(4,2,19,1,-1) 166.6265 estimate D2E/DX2 ! ! A457 L(5,2,22,6,-1) 166.6261 estimate D2E/DX2 ! ! A458 L(7,2,23,1,-1) 168.3981 estimate D2E/DX2 ! ! A459 L(9,2,20,1,-1) 168.5609 estimate D2E/DX2 ! ! A460 L(10,2,21,6,-1) 168.553 estimate D2E/DX2 ! ! A461 L(1,3,24,4,-1) 166.6265 estimate D2E/DX2 ! ! A462 L(6,3,15,5,-1) 166.6261 estimate D2E/DX2 ! ! A463 L(8,3,14,5,-1) 168.553 estimate D2E/DX2 ! ! A464 L(11,3,26,4,-1) 168.3981 estimate D2E/DX2 ! ! A465 L(12,3,25,4,-1) 168.5609 estimate D2E/DX2 ! ! A466 L(2,4,27,3,-1) 166.5802 estimate D2E/DX2 ! ! A467 L(6,4,21,5,-1) 166.4861 estimate D2E/DX2 ! ! A468 L(7,4,28,3,-1) 168.5298 estimate D2E/DX2 ! ! A469 L(8,4,22,5,-1) 168.3766 estimate D2E/DX2 ! ! A470 L(9,4,29,3,-1) 168.424 estimate D2E/DX2 ! ! A471 L(1,5,20,4,-1) 166.497 estimate D2E/DX2 ! ! A472 L(2,5,17,3,-1) 166.5841 estimate D2E/DX2 ! ! A473 L(7,5,16,3,-1) 168.5269 estimate D2E/DX2 ! ! A474 L(10,5,30,3,-1) 168.425 estimate D2E/DX2 ! ! A475 L(12,5,19,4,-1) 168.389 estimate D2E/DX2 ! ! A476 L(3,6,28,2,-1) 166.5841 estimate D2E/DX2 ! ! A477 L(4,6,25,1,-1) 166.497 estimate D2E/DX2 ! ! A478 L(8,6,31,1,-1) 168.4161 estimate D2E/DX2 ! ! A479 L(9,6,24,1,-1) 168.389 estimate D2E/DX2 ! ! A480 L(11,6,27,2,-1) 168.5269 estimate D2E/DX2 ! ! A481 L(2,7,32,1,-1) 168.5866 estimate D2E/DX2 ! ! A482 L(4,7,30,1,-1) 166.4992 estimate D2E/DX2 ! ! A483 L(5,7,29,3,-1) 168.4084 estimate D2E/DX2 ! ! A484 L(8,7,20,1,-1) 168.513 estimate D2E/DX2 ! ! A485 L(12,7,21,6,-1) 168.5215 estimate D2E/DX2 ! ! A486 L(3,8,29,2,-1) 166.5961 estimate D2E/DX2 ! ! A487 L(4,8,26,1,-1) 166.6517 estimate D2E/DX2 ! ! A488 L(6,8,32,1,-1) 168.5878 estimate D2E/DX2 ! ! A489 L(7,8,24,1,-1) 168.4848 estimate D2E/DX2 ! ! A490 L(12,8,27,2,-1) 168.5434 estimate D2E/DX2 ! ! A491 L(2,9,31,1,-1) 168.5168 estimate D2E/DX2 ! ! A492 L(4,9,33,1,-1) 166.6372 estimate D2E/DX2 ! ! A493 L(6,9,23,1,-1) 168.5085 estimate D2E/DX2 ! ! A494 L(10,9,28,3,-1) 168.5427 estimate D2E/DX2 ! ! A495 L(11,9,22,5,-1) 168.4726 estimate D2E/DX2 ! ! A496 L(1,10,23,4,-1) 166.6517 estimate D2E/DX2 ! ! A497 L(2,10,18,3,-1) 166.5961 estimate D2E/DX2 ! ! A498 L(5,10,33,3,-1) 168.469 estimate D2E/DX2 ! ! A499 L(9,10,16,3,-1) 168.5434 estimate D2E/DX2 ! ! A500 L(11,10,19,4,-1) 168.4848 estimate D2E/DX2 ! ! A501 L(1,11,31,2,-1) 168.407 estimate D2E/DX2 ! ! A502 L(3,11,33,2,-1) 166.7065 estimate D2E/DX2 ! ! A503 L(6,11,18,2,-1) 168.4084 estimate D2E/DX2 ! ! A504 L(9,11,14,5,-1) 168.5215 estimate D2E/DX2 ! ! A505 L(10,11,25,4,-1) 168.513 estimate D2E/DX2 ! ! A506 L(1,12,32,2,-1) 168.4669 estimate D2E/DX2 ! ! A507 L(3,12,30,2,-1) 166.5907 estimate D2E/DX2 ! ! A508 L(5,12,26,4,-1) 168.5085 estimate D2E/DX2 ! ! A509 L(7,12,15,6,-1) 168.4726 estimate D2E/DX2 ! ! A510 L(8,12,17,2,-1) 168.5427 estimate D2E/DX2 ! ! A511 L(1,13,4,19,-1) 180.0 estimate D2E/DX2 ! ! A512 L(2,13,3,16,-1) 180.0 estimate D2E/DX2 ! ! A513 L(5,13,6,14,-1) 180.0 estimate D2E/DX2 ! ! A514 L(7,13,11,15,-1) 180.0 estimate D2E/DX2 ! ! A515 L(8,13,10,14,-1) 180.0 estimate D2E/DX2 ! ! A516 L(9,13,12,14,-1) 180.0 estimate D2E/DX2 ! ! A517 L(3,1,16,2,-2) 179.8733 estimate D2E/DX2 ! ! A518 L(5,1,14,6,-2) 180.0153 estimate D2E/DX2 ! ! A519 L(10,1,15,6,-2) 173.0449 estimate D2E/DX2 ! ! A520 L(11,1,17,2,-2) 187.0711 estimate D2E/DX2 ! ! A521 L(12,1,18,2,-2) 172.9034 estimate D2E/DX2 ! ! A522 L(4,2,19,1,-2) 180.0731 estimate D2E/DX2 ! ! A523 L(5,2,22,6,-2) 179.9364 estimate D2E/DX2 ! ! A524 L(7,2,23,1,-2) 187.1154 estimate D2E/DX2 ! ! A525 L(9,2,20,1,-2) 172.9637 estimate D2E/DX2 ! ! A526 L(10,2,21,6,-2) 187.0301 estimate D2E/DX2 ! ! A527 L(1,3,24,4,-2) 179.9269 estimate D2E/DX2 ! ! A528 L(6,3,15,5,-2) 180.0636 estimate D2E/DX2 ! ! A529 L(8,3,14,5,-2) 172.9699 estimate D2E/DX2 ! ! A530 L(11,3,26,4,-2) 172.8846 estimate D2E/DX2 ! ! A531 L(12,3,25,4,-2) 187.0363 estimate D2E/DX2 ! ! A532 L(2,4,27,3,-2) 180.1267 estimate D2E/DX2 ! ! A533 L(6,4,21,5,-2) 179.9847 estimate D2E/DX2 ! ! A534 L(7,4,28,3,-2) 172.9289 estimate D2E/DX2 ! ! A535 L(8,4,22,5,-2) 186.9551 estimate D2E/DX2 ! ! A536 L(9,4,29,3,-2) 187.0966 estimate D2E/DX2 ! ! A537 L(1,5,20,4,-2) 180.0127 estimate D2E/DX2 ! ! A538 L(2,5,17,3,-2) 179.8834 estimate D2E/DX2 ! ! A539 L(7,5,16,3,-2) 187.0741 estimate D2E/DX2 ! ! A540 L(10,5,30,3,-2) 172.9072 estimate D2E/DX2 ! ! A541 L(12,5,19,4,-2) 173.0336 estimate D2E/DX2 ! ! A542 L(3,6,28,2,-2) 180.1166 estimate D2E/DX2 ! ! A543 L(4,6,25,1,-2) 179.9873 estimate D2E/DX2 ! ! A544 L(8,6,31,1,-2) 172.9211 estimate D2E/DX2 ! ! A545 L(9,6,24,1,-2) 186.9664 estimate D2E/DX2 ! ! A546 L(11,6,27,2,-2) 172.9259 estimate D2E/DX2 ! ! A547 L(2,7,32,1,-2) 173.0115 estimate D2E/DX2 ! ! A548 L(4,7,30,1,-2) 179.9976 estimate D2E/DX2 ! ! A549 L(5,7,29,3,-2) 172.9121 estimate D2E/DX2 ! ! A550 L(8,7,20,1,-2) 187.1428 estimate D2E/DX2 ! ! A551 L(12,7,21,6,-2) 172.8493 estimate D2E/DX2 ! ! A552 L(3,8,29,2,-2) 180.074 estimate D2E/DX2 ! ! A553 L(4,8,26,1,-2) 180.0309 estimate D2E/DX2 ! ! A554 L(6,8,32,1,-2) 187.1237 estimate D2E/DX2 ! ! A555 L(7,8,24,1,-2) 172.9626 estimate D2E/DX2 ! ! A556 L(12,8,27,2,-2) 187.0242 estimate D2E/DX2 ! ! A557 L(2,9,31,1,-2) 187.1003 estimate D2E/DX2 ! ! A558 L(4,9,33,1,-2) 180.1246 estimate D2E/DX2 ! ! A559 L(6,9,23,1,-2) 173.024 estimate D2E/DX2 ! ! A560 L(10,9,28,3,-2) 187.0209 estimate D2E/DX2 ! ! A561 L(11,9,22,5,-2) 172.9718 estimate D2E/DX2 ! ! A562 L(1,10,23,4,-2) 179.9691 estimate D2E/DX2 ! ! A563 L(2,10,18,3,-2) 179.926 estimate D2E/DX2 ! ! A564 L(5,10,33,3,-2) 186.9201 estimate D2E/DX2 ! ! A565 L(9,10,16,3,-2) 172.9758 estimate D2E/DX2 ! ! A566 L(11,10,19,4,-2) 187.0374 estimate D2E/DX2 ! ! A567 L(1,11,31,2,-2) 172.9067 estimate D2E/DX2 ! ! A568 L(3,11,33,2,-2) 179.9922 estimate D2E/DX2 ! ! A569 L(6,11,18,2,-2) 187.0879 estimate D2E/DX2 ! ! A570 L(9,11,14,5,-2) 187.1507 estimate D2E/DX2 ! ! A571 L(10,11,25,4,-2) 172.8572 estimate D2E/DX2 ! ! A572 L(1,12,32,2,-2) 186.9203 estimate D2E/DX2 ! ! A573 L(3,12,30,2,-2) 179.9382 estimate D2E/DX2 ! ! A574 L(5,12,26,4,-2) 186.976 estimate D2E/DX2 ! ! A575 L(7,12,15,6,-2) 187.0282 estimate D2E/DX2 ! ! A576 L(8,12,17,2,-2) 172.9791 estimate D2E/DX2 ! ! A577 L(1,13,4,19,-2) 180.0 estimate D2E/DX2 ! ! A578 L(2,13,3,16,-2) 180.0 estimate D2E/DX2 ! ! A579 L(5,13,6,14,-2) 180.0 estimate D2E/DX2 ! ! A580 L(7,13,11,15,-2) 180.0 estimate D2E/DX2 ! ! A581 L(8,13,10,14,-2) 180.0 estimate D2E/DX2 ! ! A582 L(9,13,12,14,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,3,6) -63.3125 estimate D2E/DX2 ! ! D2 D(5,1,3,8) 0.0904 estimate D2E/DX2 ! ! D3 D(5,1,3,25) -128.874 estimate D2E/DX2 ! ! D4 D(5,1,3,26) 65.3802 estimate D2E/DX2 ! ! D5 D(10,1,3,6) 0.108 estimate D2E/DX2 ! ! D6 D(10,1,3,8) 63.5109 estimate D2E/DX2 ! ! D7 D(10,1,3,25) -65.4535 estimate D2E/DX2 ! ! D8 D(10,1,3,26) 128.8007 estimate D2E/DX2 ! ! D9 D(17,1,3,6) -128.8298 estimate D2E/DX2 ! ! D10 D(17,1,3,8) -65.4269 estimate D2E/DX2 ! ! D11 D(17,1,3,25) 165.6087 estimate D2E/DX2 ! ! D12 D(17,1,3,26) -0.1371 estimate D2E/DX2 ! ! D13 D(18,1,3,6) 65.4173 estimate D2E/DX2 ! ! D14 D(18,1,3,8) 128.8203 estimate D2E/DX2 ! ! D15 D(18,1,3,25) -0.1441 estimate D2E/DX2 ! ! D16 D(18,1,3,26) -165.8899 estimate D2E/DX2 ! ! D17 D(3,1,20,21) 30.6965 estimate D2E/DX2 ! ! D18 D(11,1,20,21) -30.7814 estimate D2E/DX2 ! ! D19 D(15,1,20,21) 93.8918 estimate D2E/DX2 ! ! D20 D(18,1,20,21) -93.9623 estimate D2E/DX2 ! ! D21 D(3,1,23,22) -30.951 estimate D2E/DX2 ! ! D22 D(12,1,23,22) 30.5795 estimate D2E/DX2 ! ! D23 D(14,1,23,22) -94.0158 estimate D2E/DX2 ! ! D24 D(17,1,23,22) 93.8792 estimate D2E/DX2 ! ! D25 D(5,1,24,27) -30.6917 estimate D2E/DX2 ! ! D26 D(10,1,24,27) 30.8341 estimate D2E/DX2 ! ! D27 D(17,1,24,27) -94.029 estimate D2E/DX2 ! ! D28 D(18,1,24,27) 93.9836 estimate D2E/DX2 ! ! D29 D(5,1,31,28) 30.7792 estimate D2E/DX2 ! ! D30 D(12,1,31,28) -30.8104 estimate D2E/DX2 ! ! D31 D(15,1,31,28) -94.0452 estimate D2E/DX2 ! ! D32 D(16,1,31,28) 93.9977 estimate D2E/DX2 ! ! D33 D(10,1,32,29) -30.832 estimate D2E/DX2 ! ! D34 D(11,1,32,29) 30.6461 estimate D2E/DX2 ! ! D35 D(14,1,32,29) 93.8058 estimate D2E/DX2 ! ! D36 D(16,1,32,29) -94.0548 estimate D2E/DX2 ! ! D37 D(4,2,17,15) -30.7458 estimate D2E/DX2 ! ! D38 D(9,2,17,15) 30.7445 estimate D2E/DX2 ! ! D39 D(21,2,17,15) -94.1082 estimate D2E/DX2 ! ! D40 D(23,2,17,15) 93.8846 estimate D2E/DX2 ! ! D41 D(4,2,18,14) 30.7306 estimate D2E/DX2 ! ! D42 D(7,2,18,14) -30.8446 estimate D2E/DX2 ! ! D43 D(20,2,18,14) -94.1278 estimate D2E/DX2 ! ! D44 D(22,2,18,14) 93.9629 estimate D2E/DX2 ! ! D45 D(5,2,27,24) 30.7483 estimate D2E/DX2 ! ! D46 D(10,2,27,24) -30.7522 estimate D2E/DX2 ! ! D47 D(20,2,27,24) 94.1088 estimate D2E/DX2 ! ! D48 D(23,2,27,24) -93.8893 estimate D2E/DX2 ! ! D49 D(5,2,31,25) -30.7248 estimate D2E/DX2 ! ! D50 D(7,2,31,25) 30.8514 estimate D2E/DX2 ! ! D51 D(19,2,31,25) -93.9641 estimate D2E/DX2 ! ! D52 D(21,2,31,25) 94.1271 estimate D2E/DX2 ! ! D53 D(9,2,32,26) -30.7655 estimate D2E/DX2 ! ! D54 D(10,2,32,26) 30.7594 estimate D2E/DX2 ! ! D55 D(19,2,32,26) 94.0501 estimate D2E/DX2 ! ! D56 D(22,2,32,26) -94.0512 estimate D2E/DX2 ! ! D57 D(6,3,16,19) -30.7483 estimate D2E/DX2 ! ! D58 D(8,3,16,19) 30.7522 estimate D2E/DX2 ! ! D59 D(25,3,16,19) -94.1088 estimate D2E/DX2 ! ! D60 D(26,3,16,19) 93.8893 estimate D2E/DX2 ! ! D61 D(3,1,5,2) 63.3142 estimate D2E/DX2 ! ! D62 D(3,1,5,7) -0.0834 estimate D2E/DX2 ! ! D63 D(3,1,5,19) 128.724 estimate D2E/DX2 ! ! D64 D(3,1,5,30) -65.4572 estimate D2E/DX2 ! ! D65 D(11,1,5,2) -0.0775 estimate D2E/DX2 ! ! D66 D(11,1,5,7) -63.475 estimate D2E/DX2 ! ! D67 D(11,1,5,19) 65.3323 estimate D2E/DX2 ! ! D68 D(11,1,5,30) -128.8489 estimate D2E/DX2 ! ! D69 D(15,1,5,2) 128.7233 estimate D2E/DX2 ! ! D70 D(15,1,5,7) 65.3257 estimate D2E/DX2 ! ! D71 D(15,1,5,19) -165.867 estimate D2E/DX2 ! ! D72 D(15,1,5,30) -0.0482 estimate D2E/DX2 ! ! D73 D(18,1,5,2) -65.4419 estimate D2E/DX2 ! ! D74 D(18,1,5,7) -128.8395 estimate D2E/DX2 ! ! D75 D(18,1,5,19) -0.0321 estimate D2E/DX2 ! ! D76 D(18,1,5,30) 165.7866 estimate D2E/DX2 ! ! D77 D(1,3,28,22) 30.7458 estimate D2E/DX2 ! ! D78 D(12,3,28,22) -30.7445 estimate D2E/DX2 ! ! D79 D(14,3,28,22) 94.1082 estimate D2E/DX2 ! ! D80 D(26,3,28,22) -93.8846 estimate D2E/DX2 ! ! D81 D(1,3,29,21) -30.7306 estimate D2E/DX2 ! ! D82 D(11,3,29,21) 30.8446 estimate D2E/DX2 ! ! D83 D(15,3,29,21) -93.9629 estimate D2E/DX2 ! ! D84 D(25,3,29,21) 94.1278 estimate D2E/DX2 ! ! D85 D(6,3,30,20) 30.7248 estimate D2E/DX2 ! ! D86 D(11,3,30,20) -30.8514 estimate D2E/DX2 ! ! D87 D(14,3,30,20) -94.1271 estimate D2E/DX2 ! ! D88 D(24,3,30,20) 93.9641 estimate D2E/DX2 ! ! D89 D(8,3,33,23) -30.7594 estimate D2E/DX2 ! ! D90 D(12,3,33,23) 30.7655 estimate D2E/DX2 ! ! D91 D(15,3,33,23) 94.0512 estimate D2E/DX2 ! ! D92 D(24,3,33,23) -94.0501 estimate D2E/DX2 ! ! D93 D(6,4,19,16) 30.6917 estimate D2E/DX2 ! ! D94 D(8,4,19,16) -30.8341 estimate D2E/DX2 ! ! D95 D(28,4,19,16) 94.029 estimate D2E/DX2 ! ! D96 D(29,4,19,16) -93.9836 estimate D2E/DX2 ! ! D97 D(2,4,25,14) -30.6965 estimate D2E/DX2 ! ! D98 D(7,4,25,14) 30.7814 estimate D2E/DX2 ! ! D99 D(22,4,25,14) -93.8918 estimate D2E/DX2 ! ! D100 D(29,4,25,14) 93.9623 estimate D2E/DX2 ! ! D101 D(2,4,26,15) 30.951 estimate D2E/DX2 ! ! D102 D(9,4,26,15) -30.5795 estimate D2E/DX2 ! ! D103 D(21,4,26,15) 94.0158 estimate D2E/DX2 ! ! D104 D(28,4,26,15) -93.8792 estimate D2E/DX2 ! ! D105 D(6,4,30,17) -30.7792 estimate D2E/DX2 ! ! D106 D(9,4,30,17) 30.8104 estimate D2E/DX2 ! ! D107 D(22,4,30,17) 94.0452 estimate D2E/DX2 ! ! D108 D(27,4,30,17) -93.9977 estimate D2E/DX2 ! ! D109 D(7,4,33,18) -30.6461 estimate D2E/DX2 ! ! D110 D(8,4,33,18) 30.832 estimate D2E/DX2 ! ! D111 D(21,4,33,18) -93.8058 estimate D2E/DX2 ! ! D112 D(27,4,33,18) 94.0548 estimate D2E/DX2 ! ! D113 D(2,5,14,25) 30.7047 estimate D2E/DX2 ! ! D114 D(7,5,14,25) -30.7772 estimate D2E/DX2 ! ! D115 D(19,5,14,25) 93.9 estimate D2E/DX2 ! ! D116 D(30,5,14,25) -93.9661 estimate D2E/DX2 ! ! D117 D(3,1,10,2) -63.5246 estimate D2E/DX2 ! ! D118 D(3,1,10,9) -0.0704 estimate D2E/DX2 ! ! D119 D(3,1,10,19) -128.8971 estimate D2E/DX2 ! ! D120 D(3,1,10,33) 65.4156 estimate D2E/DX2 ! ! D121 D(12,1,10,2) -0.1061 estimate D2E/DX2 ! ! D122 D(12,1,10,9) 63.3481 estimate D2E/DX2 ! ! D123 D(12,1,10,19) -65.4786 estimate D2E/DX2 ! ! D124 D(12,1,10,33) 128.8341 estimate D2E/DX2 ! ! D125 D(14,1,10,2) -128.7526 estimate D2E/DX2 ! ! D126 D(14,1,10,9) -65.2985 estimate D2E/DX2 ! ! D127 D(14,1,10,19) 165.8748 estimate D2E/DX2 ! ! D128 D(14,1,10,33) 0.1875 estimate D2E/DX2 ! ! D129 D(17,1,10,2) 65.3711 estimate D2E/DX2 ! ! D130 D(17,1,10,9) 128.8253 estimate D2E/DX2 ! ! D131 D(17,1,10,19) -0.0014 estimate D2E/DX2 ! ! D132 D(17,1,10,33) -165.6887 estimate D2E/DX2 ! ! D133 D(1,5,22,28) -30.694 estimate D2E/DX2 ! ! D134 D(12,5,22,28) 30.8299 estimate D2E/DX2 ! ! D135 D(16,5,22,28) -94.0279 estimate D2E/DX2 ! ! D136 D(30,5,22,28) 93.9881 estimate D2E/DX2 ! ! D137 D(2,5,26,24) -30.9424 estimate D2E/DX2 ! ! D138 D(10,5,26,24) 30.5847 estimate D2E/DX2 ! ! D139 D(16,5,26,24) 93.8827 estimate D2E/DX2 ! ! D140 D(20,5,26,24) -94.0135 estimate D2E/DX2 ! ! D141 D(1,5,29,27) 30.7836 estimate D2E/DX2 ! ! D142 D(10,5,29,27) -30.8076 estimate D2E/DX2 ! ! D143 D(17,5,29,27) 93.9967 estimate D2E/DX2 ! ! D144 D(19,5,29,27) -94.039 estimate D2E/DX2 ! ! D145 D(7,5,33,31) 30.6477 estimate D2E/DX2 ! ! D146 D(12,5,33,31) -30.8393 estimate D2E/DX2 ! ! D147 D(17,5,33,31) -94.057 estimate D2E/DX2 ! ! D148 D(20,5,33,31) 93.8142 estimate D2E/DX2 ! ! D149 D(4,6,15,17) 30.694 estimate D2E/DX2 ! ! D150 D(9,6,15,17) -30.8299 estimate D2E/DX2 ! ! D151 D(27,6,15,17) 94.0279 estimate D2E/DX2 ! ! D152 D(31,6,15,17) -93.9881 estimate D2E/DX2 ! ! D153 D(4,6,18,16) -30.7836 estimate D2E/DX2 ! ! D154 D(8,6,18,16) 30.8076 estimate D2E/DX2 ! ! D155 D(24,6,18,16) 94.039 estimate D2E/DX2 ! ! D156 D(28,6,18,16) -93.9967 estimate D2E/DX2 ! ! D157 D(3,6,21,20) -30.7047 estimate D2E/DX2 ! ! D158 D(11,6,21,20) 30.7772 estimate D2E/DX2 ! ! D159 D(24,6,21,20) -93.9 estimate D2E/DX2 ! ! D160 D(31,6,21,20) 93.9661 estimate D2E/DX2 ! ! D161 D(3,6,23,19) 30.9424 estimate D2E/DX2 ! ! D162 D(8,6,23,19) -30.5847 estimate D2E/DX2 ! ! D163 D(25,6,23,19) 94.0135 estimate D2E/DX2 ! ! D164 D(27,6,23,19) -93.8827 estimate D2E/DX2 ! ! D165 D(9,6,32,30) 30.8393 estimate D2E/DX2 ! ! D166 D(11,6,32,30) -30.6477 estimate D2E/DX2 ! ! D167 D(25,6,32,30) -93.8142 estimate D2E/DX2 ! ! D168 D(28,6,32,30) 94.057 estimate D2E/DX2 ! ! D169 D(2,7,15,14) 30.8226 estimate D2E/DX2 ! ! D170 D(4,7,15,14) -30.7124 estimate D2E/DX2 ! ! D171 D(20,7,15,14) 93.9725 estimate D2E/DX2 ! ! D172 D(29,7,15,14) -93.879 estimate D2E/DX2 ! ! D173 D(4,7,16,18) 30.7998 estimate D2E/DX2 ! ! D174 D(8,7,16,18) -30.739 estimate D2E/DX2 ! ! D175 D(21,7,16,18) 94.0876 estimate D2E/DX2 ! ! D176 D(32,7,16,18) -94.073 estimate D2E/DX2 ! ! D177 D(8,7,23,33) 30.7466 estimate D2E/DX2 ! ! D178 D(12,7,23,33) -30.7575 estimate D2E/DX2 ! ! D179 D(29,7,23,33) 93.9032 estimate D2E/DX2 ! ! D180 D(30,7,23,33) -93.9072 estimate D2E/DX2 ! ! D181 D(2,7,24,25) -30.8163 estimate D2E/DX2 ! ! D182 D(5,7,24,25) 30.7142 estimate D2E/DX2 ! ! D183 D(21,7,24,25) -93.9725 estimate D2E/DX2 ! ! D184 D(30,7,24,25) 93.8761 estimate D2E/DX2 ! ! D185 D(5,7,28,31) -30.8014 estimate D2E/DX2 ! ! D186 D(12,7,28,31) 30.7318 estimate D2E/DX2 ! ! D187 D(20,7,28,31) -94.0842 estimate D2E/DX2 ! ! D188 D(32,7,28,31) 94.0669 estimate D2E/DX2 ! ! D189 D(4,8,14,18) -30.9126 estimate D2E/DX2 ! ! D190 D(7,8,14,18) 30.6776 estimate D2E/DX2 ! ! D191 D(27,8,14,18) -94.1619 estimate D2E/DX2 ! ! D192 D(32,8,14,18) 93.8982 estimate D2E/DX2 ! ! D193 D(4,8,17,16) 30.7151 estimate D2E/DX2 ! ! D194 D(6,8,17,16) -30.7726 estimate D2E/DX2 ! ! D195 D(24,8,17,16) -94.0492 estimate D2E/DX2 ! ! D196 D(29,8,17,16) 93.9646 estimate D2E/DX2 ! ! D197 D(3,8,20,19) -30.6828 estimate D2E/DX2 ! ! D198 D(6,8,20,19) 30.8924 estimate D2E/DX2 ! ! D199 D(26,8,20,19) -94.033 estimate D2E/DX2 ! ! D200 D(27,8,20,19) 94.1122 estimate D2E/DX2 ! ! D201 D(3,8,22,23) 30.662 estimate D2E/DX2 ! ! D202 D(12,8,22,23) -30.8837 estimate D2E/DX2 ! ! D203 D(24,8,22,23) 93.8671 estimate D2E/DX2 ! ! D204 D(32,8,22,23) -94.1733 estimate D2E/DX2 ! ! D205 D(7,8,31,33) -30.9051 estimate D2E/DX2 ! ! D206 D(12,8,31,33) 30.6435 estimate D2E/DX2 ! ! D207 D(26,8,31,33) 93.8717 estimate D2E/DX2 ! ! D208 D(29,8,31,33) -94.161 estimate D2E/DX2 ! ! D209 D(2,9,14,15) -30.6903 estimate D2E/DX2 ! ! D210 D(4,9,14,15) 30.8914 estimate D2E/DX2 ! ! D211 D(23,9,14,15) -94.0341 estimate D2E/DX2 ! ! D212 D(28,9,14,15) 94.1116 estimate D2E/DX2 ! ! D213 D(4,9,16,17) -30.7711 estimate D2E/DX2 ! ! D214 D(6,9,16,17) 30.7209 estimate D2E/DX2 ! ! D215 D(22,9,16,17) -94.0497 estimate D2E/DX2 ! ! D216 D(31,9,16,17) 93.9652 estimate D2E/DX2 ! ! D217 D(6,9,20,30) -30.9011 estimate D2E/DX2 ! ! D218 D(11,9,20,30) 30.6855 estimate D2E/DX2 ! ! D219 D(28,9,20,30) -94.1593 estimate D2E/DX2 ! ! D220 D(33,9,20,30) 93.8985 estimate D2E/DX2 ! ! D221 D(2,9,24,26) 30.6571 estimate D2E/DX2 ! ! D222 D(10,9,24,26) -30.8822 estimate D2E/DX2 ! ! D223 D(22,9,24,26) 93.8625 estimate D2E/DX2 ! ! D224 D(33,9,24,26) -94.1675 estimate D2E/DX2 ! ! D225 D(10,9,29,32) 30.6396 estimate D2E/DX2 ! ! D226 D(11,9,29,32) -30.8993 estimate D2E/DX2 ! ! D227 D(23,9,29,32) 93.8634 estimate D2E/DX2 ! ! D228 D(31,9,29,32) -94.1569 estimate D2E/DX2 ! ! D229 D(2,10,15,26) -30.662 estimate D2E/DX2 ! ! D230 D(9,10,15,26) 30.8837 estimate D2E/DX2 ! ! D231 D(19,10,15,26) -93.8671 estimate D2E/DX2 ! ! D232 D(33,10,15,26) 94.1733 estimate D2E/DX2 ! ! D233 D(5,1,11,6) 63.4768 estimate D2E/DX2 ! ! D234 D(5,1,11,9) 0.0483 estimate D2E/DX2 ! ! D235 D(5,1,11,25) 128.9239 estimate D2E/DX2 ! ! D236 D(5,1,11,33) -65.4635 estimate D2E/DX2 ! ! D237 D(12,1,11,6) -0.0208 estimate D2E/DX2 ! ! D238 D(12,1,11,9) -63.4493 estimate D2E/DX2 ! ! D239 D(12,1,11,25) 65.4263 estimate D2E/DX2 ! ! D240 D(12,1,11,33) -128.9611 estimate D2E/DX2 ! ! D241 D(15,1,11,6) -65.4388 estimate D2E/DX2 ! ! D242 D(15,1,11,9) -128.8673 estimate D2E/DX2 ! ! D243 D(15,1,11,25) 0.0083 estimate D2E/DX2 ! ! D244 D(15,1,11,33) 165.6209 estimate D2E/DX2 ! ! D245 D(16,1,11,6) 128.8784 estimate D2E/DX2 ! ! D246 D(16,1,11,9) 65.4499 estimate D2E/DX2 ! ! D247 D(16,1,11,25) -165.6745 estimate D2E/DX2 ! ! D248 D(16,1,11,33) -0.0618 estimate D2E/DX2 ! ! D249 D(1,10,21,29) 30.9126 estimate D2E/DX2 ! ! D250 D(11,10,21,29) -30.6776 estimate D2E/DX2 ! ! D251 D(16,10,21,29) 94.1619 estimate D2E/DX2 ! ! D252 D(33,10,21,29) -93.8982 estimate D2E/DX2 ! ! D253 D(2,10,25,24) 30.6828 estimate D2E/DX2 ! ! D254 D(5,10,25,24) -30.8924 estimate D2E/DX2 ! ! D255 D(16,10,25,24) -94.1122 estimate D2E/DX2 ! ! D256 D(23,10,25,24) 94.033 estimate D2E/DX2 ! ! D257 D(1,10,28,27) -30.7151 estimate D2E/DX2 ! ! D258 D(5,10,28,27) 30.7726 estimate D2E/DX2 ! ! D259 D(18,10,28,27) -93.9646 estimate D2E/DX2 ! ! D260 D(19,10,28,27) 94.0492 estimate D2E/DX2 ! ! D261 D(9,10,30,32) -30.6435 estimate D2E/DX2 ! ! D262 D(11,10,30,32) 30.9051 estimate D2E/DX2 ! ! D263 D(18,10,30,32) 94.161 estimate D2E/DX2 ! ! D264 D(23,10,30,32) -93.8717 estimate D2E/DX2 ! ! D265 D(6,11,17,30) 30.8014 estimate D2E/DX2 ! ! D266 D(9,11,17,30) -30.7318 estimate D2E/DX2 ! ! D267 D(25,11,17,30) 94.0842 estimate D2E/DX2 ! ! D268 D(33,11,17,30) -94.0669 estimate D2E/DX2 ! ! D269 D(10,1,12,7) 0.0975 estimate D2E/DX2 ! ! D270 D(10,1,12,8) -63.3564 estimate D2E/DX2 ! ! D271 D(10,1,12,26) -128.7894 estimate D2E/DX2 ! ! D272 D(10,1,12,30) 65.5313 estimate D2E/DX2 ! ! D273 D(11,1,12,7) 63.4678 estimate D2E/DX2 ! ! D274 D(11,1,12,8) 0.014 estimate D2E/DX2 ! ! D275 D(11,1,12,26) -65.4191 estimate D2E/DX2 ! ! D276 D(11,1,12,30) 128.9017 estimate D2E/DX2 ! ! D277 D(14,1,12,7) 128.7725 estimate D2E/DX2 ! ! D278 D(14,1,12,8) 65.3187 estimate D2E/DX2 ! ! D279 D(14,1,12,26) -0.1143 estimate D2E/DX2 ! ! D280 D(14,1,12,30) -165.7936 estimate D2E/DX2 ! ! D281 D(16,1,12,7) -65.3278 estimate D2E/DX2 ! ! D282 D(16,1,12,8) -128.7816 estimate D2E/DX2 ! ! D283 D(16,1,12,26) 165.7854 estimate D2E/DX2 ! ! D284 D(16,1,12,30) 0.1061 estimate D2E/DX2 ! ! D285 D(3,11,19,20) 30.8163 estimate D2E/DX2 ! ! D286 D(6,11,19,20) -30.7142 estimate D2E/DX2 ! ! D287 D(14,11,19,20) 93.9725 estimate D2E/DX2 ! ! D288 D(31,11,19,20) -93.8761 estimate D2E/DX2 ! ! D289 D(1,11,22,21) 30.7124 estimate D2E/DX2 ! ! D290 D(3,11,22,21) -30.8226 estimate D2E/DX2 ! ! D291 D(18,11,22,21) 93.879 estimate D2E/DX2 ! ! D292 D(25,11,22,21) -93.9725 estimate D2E/DX2 ! ! D293 D(9,11,26,32) 30.7575 estimate D2E/DX2 ! ! D294 D(10,11,26,32) -30.7466 estimate D2E/DX2 ! ! D295 D(18,11,26,32) -93.9032 estimate D2E/DX2 ! ! D296 D(31,11,26,32) 93.9072 estimate D2E/DX2 ! ! D297 D(1,11,27,29) -30.7998 estimate D2E/DX2 ! ! D298 D(10,11,27,29) 30.739 estimate D2E/DX2 ! ! D299 D(14,11,27,29) -94.0876 estimate D2E/DX2 ! ! D300 D(33,11,27,29) 94.073 estimate D2E/DX2 ! ! D301 D(7,12,18,33) 30.8993 estimate D2E/DX2 ! ! D302 D(8,12,18,33) -30.6396 estimate D2E/DX2 ! ! D303 D(26,12,18,33) -93.8634 estimate D2E/DX2 ! ! D304 D(30,12,18,33) 94.1569 estimate D2E/DX2 ! ! D305 D(14,1,13,2) 144.061 estimate D2E/DX2 ! ! D306 D(14,1,13,6) -0.0157 estimate D2E/DX2 ! ! D307 D(14,1,13,7) -143.9689 estimate D2E/DX2 ! ! D308 D(14,1,13,8) -72.0001 estimate D2E/DX2 ! ! D309 D(14,1,13,9) 72.0546 estimate D2E/DX2 ! ! D310 D(15,1,13,2) -144.073 estimate D2E/DX2 ! ! D311 D(15,1,13,6) 71.8503 estimate D2E/DX2 ! ! D312 D(15,1,13,7) -72.1029 estimate D2E/DX2 ! ! D313 D(15,1,13,8) -0.1341 estimate D2E/DX2 ! ! D314 D(15,1,13,9) 143.9205 estimate D2E/DX2 ! ! D315 D(16,1,13,2) 0.1298 estimate D2E/DX2 ! ! D316 D(16,1,13,6) -143.9469 estimate D2E/DX2 ! ! D317 D(16,1,13,7) 72.1 estimate D2E/DX2 ! ! D318 D(16,1,13,8) 144.0688 estimate D2E/DX2 ! ! D319 D(16,1,13,9) -71.8766 estimate D2E/DX2 ! ! D320 D(17,1,13,2) -72.0126 estimate D2E/DX2 ! ! D321 D(17,1,13,6) 143.9107 estimate D2E/DX2 ! ! D322 D(17,1,13,7) -0.0425 estimate D2E/DX2 ! ! D323 D(17,1,13,8) 71.9263 estimate D2E/DX2 ! ! D324 D(17,1,13,9) -144.019 estimate D2E/DX2 ! ! D325 D(18,1,13,2) 72.0153 estimate D2E/DX2 ! ! D326 D(18,1,13,6) -72.0614 estimate D2E/DX2 ! ! D327 D(18,1,13,7) 143.9854 estimate D2E/DX2 ! ! D328 D(18,1,13,8) -144.0458 estimate D2E/DX2 ! ! D329 D(18,1,13,9) 0.0089 estimate D2E/DX2 ! ! D330 D(10,1,14,25) 62.6731 estimate D2E/DX2 ! ! D331 D(12,1,14,25) -62.6833 estimate D2E/DX2 ! ! D332 D(13,1,14,25) 0.0108 estimate D2E/DX2 ! ! D333 D(16,1,14,25) 133.9086 estimate D2E/DX2 ! ! D334 D(17,1,14,25) -133.9375 estimate D2E/DX2 ! ! D335 D(5,1,15,26) -62.5953 estimate D2E/DX2 ! ! D336 D(11,1,15,26) 62.9102 estimate D2E/DX2 ! ! D337 D(13,1,15,26) 0.2173 estimate D2E/DX2 ! ! D338 D(16,1,15,26) -133.9879 estimate D2E/DX2 ! ! D339 D(18,1,15,26) 134.0911 estimate D2E/DX2 ! ! D340 D(11,1,16,19) -62.8214 estimate D2E/DX2 ! ! D341 D(12,1,16,19) 62.6591 estimate D2E/DX2 ! ! D342 D(13,1,16,19) -0.1182 estimate D2E/DX2 ! ! D343 D(14,1,16,19) -133.9629 estimate D2E/DX2 ! ! D344 D(15,1,16,19) 134.0786 estimate D2E/DX2 ! ! D345 D(3,1,17,30) 62.8192 estimate D2E/DX2 ! ! D346 D(10,1,17,30) -62.6994 estimate D2E/DX2 ! ! D347 D(13,1,17,30) 0.0579 estimate D2E/DX2 ! ! D348 D(14,1,17,30) 133.9329 estimate D2E/DX2 ! ! D349 D(18,1,17,30) -133.9636 estimate D2E/DX2 ! ! D350 D(3,1,18,33) -62.6014 estimate D2E/DX2 ! ! D351 D(5,1,18,33) 62.8613 estimate D2E/DX2 ! ! D352 D(13,1,18,33) 0.0994 estimate D2E/DX2 ! ! D353 D(15,1,18,33) -133.7967 estimate D2E/DX2 ! ! D354 D(17,1,18,33) 134.1717 estimate D2E/DX2 ! ! D355 D(5,2,4,6) 63.3125 estimate D2E/DX2 ! ! D356 D(5,2,4,8) -0.108 estimate D2E/DX2 ! ! D357 D(5,2,4,28) 128.8298 estimate D2E/DX2 ! ! D358 D(5,2,4,29) -65.4173 estimate D2E/DX2 ! ! D359 D(10,2,4,6) -0.0904 estimate D2E/DX2 ! ! D360 D(10,2,4,8) -63.5109 estimate D2E/DX2 ! ! D361 D(10,2,4,28) 65.4269 estimate D2E/DX2 ! ! D362 D(10,2,4,29) -128.8203 estimate D2E/DX2 ! ! D363 D(20,2,4,6) 128.874 estimate D2E/DX2 ! ! D364 D(20,2,4,8) 65.4535 estimate D2E/DX2 ! ! D365 D(20,2,4,28) -165.6087 estimate D2E/DX2 ! ! D366 D(20,2,4,29) 0.1441 estimate D2E/DX2 ! ! D367 D(23,2,4,6) -65.3802 estimate D2E/DX2 ! ! D368 D(23,2,4,8) -128.8007 estimate D2E/DX2 ! ! D369 D(23,2,4,28) 0.1371 estimate D2E/DX2 ! ! D370 D(23,2,4,29) 165.8899 estimate D2E/DX2 ! ! D371 D(4,2,5,1) -63.3155 estimate D2E/DX2 ! ! D372 D(4,2,5,12) 0.1043 estimate D2E/DX2 ! ! D373 D(4,2,5,16) -128.8273 estimate D2E/DX2 ! ! D374 D(4,2,5,30) 65.4242 estimate D2E/DX2 ! ! D375 D(9,2,5,1) 0.0771 estimate D2E/DX2 ! ! D376 D(9,2,5,12) 63.4969 estimate D2E/DX2 ! ! D377 D(9,2,5,16) -65.4347 estimate D2E/DX2 ! ! D378 D(9,2,5,30) 128.8168 estimate D2E/DX2 ! ! D379 D(21,2,5,1) -128.8767 estimate D2E/DX2 ! ! D380 D(21,2,5,12) -65.4569 estimate D2E/DX2 ! ! D381 D(21,2,5,16) 165.6115 estimate D2E/DX2 ! ! D382 D(21,2,5,30) -0.137 estimate D2E/DX2 ! ! D383 D(23,2,5,1) 65.3717 estimate D2E/DX2 ! ! D384 D(23,2,5,12) 128.7915 estimate D2E/DX2 ! ! D385 D(23,2,5,16) -0.1401 estimate D2E/DX2 ! ! D386 D(23,2,5,30) -165.8886 estimate D2E/DX2 ! ! D387 D(9,2,7,8) -0.007 estimate D2E/DX2 ! ! D388 D(9,2,7,12) -63.4257 estimate D2E/DX2 ! ! D389 D(9,2,7,29) 65.3446 estimate D2E/DX2 ! ! D390 D(9,2,7,30) -128.7677 estimate D2E/DX2 ! ! D391 D(10,2,7,8) 63.4048 estimate D2E/DX2 ! ! D392 D(10,2,7,12) -0.0139 estimate D2E/DX2 ! ! D393 D(10,2,7,29) 128.7564 estimate D2E/DX2 ! ! D394 D(10,2,7,30) -65.3559 estimate D2E/DX2 ! ! D395 D(19,2,7,8) 128.859 estimate D2E/DX2 ! ! D396 D(19,2,7,12) 65.4402 estimate D2E/DX2 ! ! D397 D(19,2,7,29) -165.7895 estimate D2E/DX2 ! ! D398 D(19,2,7,30) 0.0983 estimate D2E/DX2 ! ! D399 D(22,2,7,8) -65.4532 estimate D2E/DX2 ! ! D400 D(22,2,7,12) -128.872 estimate D2E/DX2 ! ! D401 D(22,2,7,29) -0.1017 estimate D2E/DX2 ! ! D402 D(22,2,7,30) 165.7861 estimate D2E/DX2 ! ! D403 D(5,2,9,6) -63.5272 estimate D2E/DX2 ! ! D404 D(5,2,9,11) -0.0472 estimate D2E/DX2 ! ! D405 D(5,2,9,28) -128.955 estimate D2E/DX2 ! ! D406 D(5,2,9,33) 65.3376 estimate D2E/DX2 ! ! D407 D(7,2,9,6) -0.0519 estimate D2E/DX2 ! ! D408 D(7,2,9,11) 63.4281 estimate D2E/DX2 ! ! D409 D(7,2,9,28) -65.4797 estimate D2E/DX2 ! ! D410 D(7,2,9,33) 128.8129 estimate D2E/DX2 ! ! D411 D(19,2,9,6) -128.9373 estimate D2E/DX2 ! ! D412 D(19,2,9,11) -65.4573 estimate D2E/DX2 ! ! D413 D(19,2,9,28) 165.6349 estimate D2E/DX2 ! ! D414 D(19,2,9,33) -0.0725 estimate D2E/DX2 ! ! D415 D(21,2,9,6) 65.4178 estimate D2E/DX2 ! ! D416 D(21,2,9,11) 128.8977 estimate D2E/DX2 ! ! D417 D(21,2,9,28) -0.01 estimate D2E/DX2 ! ! D418 D(21,2,9,33) -165.7175 estimate D2E/DX2 ! ! D419 D(4,2,10,1) 63.5477 estimate D2E/DX2 ! ! D420 D(4,2,10,11) 0.0629 estimate D2E/DX2 ! ! D421 D(4,2,10,16) 128.9648 estimate D2E/DX2 ! ! D422 D(4,2,10,33) -65.332 estimate D2E/DX2 ! ! D423 D(7,2,10,1) 0.0741 estimate D2E/DX2 ! ! D424 D(7,2,10,11) -63.4107 estimate D2E/DX2 ! ! D425 D(7,2,10,16) 65.4912 estimate D2E/DX2 ! ! D426 D(7,2,10,33) -128.8056 estimate D2E/DX2 ! ! D427 D(20,2,10,1) -65.4047 estimate D2E/DX2 ! ! D428 D(20,2,10,11) -128.8895 estimate D2E/DX2 ! ! D429 D(20,2,10,16) 0.0124 estimate D2E/DX2 ! ! D430 D(20,2,10,33) 165.7156 estimate D2E/DX2 ! ! D431 D(22,2,10,1) 128.9482 estimate D2E/DX2 ! ! D432 D(22,2,10,11) 65.4634 estimate D2E/DX2 ! ! D433 D(22,2,10,16) -165.6347 estimate D2E/DX2 ! ! D434 D(22,2,10,33) 0.0685 estimate D2E/DX2 ! ! D435 D(19,2,13,1) -0.0749 estimate D2E/DX2 ! ! D436 D(19,2,13,6) 144.037 estimate D2E/DX2 ! ! D437 D(19,2,13,8) -144.0029 estimate D2E/DX2 ! ! D438 D(19,2,13,11) 71.9806 estimate D2E/DX2 ! ! D439 D(19,2,13,12) -72.0217 estimate D2E/DX2 ! ! D440 D(20,2,13,1) 71.9759 estimate D2E/DX2 ! ! D441 D(20,2,13,6) -143.9122 estimate D2E/DX2 ! ! D442 D(20,2,13,8) -71.952 estimate D2E/DX2 ! ! D443 D(20,2,13,11) 144.0314 estimate D2E/DX2 ! ! D444 D(20,2,13,12) 0.0292 estimate D2E/DX2 ! ! D445 D(21,2,13,1) 143.9089 estimate D2E/DX2 ! ! D446 D(21,2,13,6) -71.9792 estimate D2E/DX2 ! ! D447 D(21,2,13,8) -0.0191 estimate D2E/DX2 ! ! D448 D(21,2,13,11) -144.0357 estimate D2E/DX2 ! ! D449 D(21,2,13,12) 71.9621 estimate D2E/DX2 ! ! D450 D(22,2,13,1) -144.0467 estimate D2E/DX2 ! ! D451 D(22,2,13,6) 0.0652 estimate D2E/DX2 ! ! D452 D(22,2,13,8) 72.0253 estimate D2E/DX2 ! ! D453 D(22,2,13,11) -71.9912 estimate D2E/DX2 ! ! D454 D(22,2,13,12) 144.0065 estimate D2E/DX2 ! ! D455 D(23,2,13,1) -72.0618 estimate D2E/DX2 ! ! D456 D(23,2,13,6) 72.0501 estimate D2E/DX2 ! ! D457 D(23,2,13,8) 144.0102 estimate D2E/DX2 ! ! D458 D(23,2,13,11) -0.0063 estimate D2E/DX2 ! ! D459 D(23,2,13,12) -144.0086 estimate D2E/DX2 ! ! D460 D(7,2,19,16) -62.7767 estimate D2E/DX2 ! ! D461 D(9,2,19,16) 62.7536 estimate D2E/DX2 ! ! D462 D(13,2,19,16) -0.0075 estimate D2E/DX2 ! ! D463 D(21,2,19,16) -134.1137 estimate D2E/DX2 ! ! D464 D(22,2,19,16) 134.0508 estimate D2E/DX2 ! ! D465 D(4,2,20,30) -62.8889 estimate D2E/DX2 ! ! D466 D(10,2,20,30) 62.6895 estimate D2E/DX2 ! ! D467 D(13,2,20,30) -0.0964 estimate D2E/DX2 ! ! D468 D(22,2,20,30) -134.1839 estimate D2E/DX2 ! ! D469 D(23,2,20,30) 133.9143 estimate D2E/DX2 ! ! D470 D(5,2,21,29) 62.8856 estimate D2E/DX2 ! ! D471 D(9,2,21,29) -62.6907 estimate D2E/DX2 ! ! D472 D(13,2,21,29) 0.0931 estimate D2E/DX2 ! ! D473 D(19,2,21,29) 134.186 estimate D2E/DX2 ! ! D474 D(23,2,21,29) -133.9085 estimate D2E/DX2 ! ! D475 D(7,2,22,28) 62.7794 estimate D2E/DX2 ! ! D476 D(10,2,22,28) -62.7472 estimate D2E/DX2 ! ! D477 D(13,2,22,28) 0.0123 estimate D2E/DX2 ! ! D478 D(19,2,22,28) -134.0467 estimate D2E/DX2 ! ! D479 D(20,2,22,28) 134.1149 estimate D2E/DX2 ! ! D480 D(4,2,23,33) 62.7106 estimate D2E/DX2 ! ! D481 D(5,2,23,33) -62.7097 estimate D2E/DX2 ! ! D482 D(13,2,23,33) 0.002 estimate D2E/DX2 ! ! D483 D(20,2,23,33) -134.0711 estimate D2E/DX2 ! ! D484 D(21,2,23,33) 134.0649 estimate D2E/DX2 ! ! D485 D(1,3,6,4) 63.3155 estimate D2E/DX2 ! ! D486 D(1,3,6,9) -0.1043 estimate D2E/DX2 ! ! D487 D(1,3,6,27) 128.8273 estimate D2E/DX2 ! ! D488 D(1,3,6,31) -65.4242 estimate D2E/DX2 ! ! D489 D(12,3,6,4) -0.0771 estimate D2E/DX2 ! ! D490 D(12,3,6,9) -63.4969 estimate D2E/DX2 ! ! D491 D(12,3,6,27) 65.4347 estimate D2E/DX2 ! ! D492 D(12,3,6,31) -128.8168 estimate D2E/DX2 ! ! D493 D(14,3,6,4) 128.8767 estimate D2E/DX2 ! ! D494 D(14,3,6,9) 65.4569 estimate D2E/DX2 ! ! D495 D(14,3,6,27) -165.6115 estimate D2E/DX2 ! ! D496 D(14,3,6,31) 0.137 estimate D2E/DX2 ! ! D497 D(26,3,6,4) -65.3717 estimate D2E/DX2 ! ! D498 D(26,3,6,9) -128.7915 estimate D2E/DX2 ! ! D499 D(26,3,6,27) 0.1401 estimate D2E/DX2 ! ! D500 D(26,3,6,31) 165.8886 estimate D2E/DX2 ! ! D501 D(1,3,8,4) -63.5477 estimate D2E/DX2 ! ! D502 D(1,3,8,7) -0.0629 estimate D2E/DX2 ! ! D503 D(1,3,8,27) -128.9648 estimate D2E/DX2 ! ! D504 D(1,3,8,32) 65.332 estimate D2E/DX2 ! ! D505 D(11,3,8,4) -0.0741 estimate D2E/DX2 ! ! D506 D(11,3,8,7) 63.4107 estimate D2E/DX2 ! ! D507 D(11,3,8,27) -65.4912 estimate D2E/DX2 ! ! D508 D(11,3,8,32) 128.8056 estimate D2E/DX2 ! ! D509 D(15,3,8,4) -128.9482 estimate D2E/DX2 ! ! D510 D(15,3,8,7) -65.4634 estimate D2E/DX2 ! ! D511 D(15,3,8,27) 165.6347 estimate D2E/DX2 ! ! D512 D(15,3,8,32) -0.0685 estimate D2E/DX2 ! ! D513 D(25,3,8,4) 65.4047 estimate D2E/DX2 ! ! D514 D(25,3,8,7) 128.8895 estimate D2E/DX2 ! ! D515 D(25,3,8,27) -0.0124 estimate D2E/DX2 ! ! D516 D(25,3,8,32) -165.7156 estimate D2E/DX2 ! ! D517 D(8,3,11,9) 0.0139 estimate D2E/DX2 ! ! D518 D(8,3,11,10) -63.4048 estimate D2E/DX2 ! ! D519 D(8,3,11,18) -128.7564 estimate D2E/DX2 ! ! D520 D(8,3,11,31) 65.3559 estimate D2E/DX2 ! ! D521 D(12,3,11,9) 63.4257 estimate D2E/DX2 ! ! D522 D(12,3,11,10) 0.007 estimate D2E/DX2 ! ! D523 D(12,3,11,18) -65.3446 estimate D2E/DX2 ! ! D524 D(12,3,11,31) 128.7677 estimate D2E/DX2 ! ! D525 D(15,3,11,9) 128.872 estimate D2E/DX2 ! ! D526 D(15,3,11,10) 65.4532 estimate D2E/DX2 ! ! D527 D(15,3,11,18) 0.1017 estimate D2E/DX2 ! ! D528 D(15,3,11,31) -165.7861 estimate D2E/DX2 ! ! D529 D(24,3,11,9) -65.4402 estimate D2E/DX2 ! ! D530 D(24,3,11,10) -128.859 estimate D2E/DX2 ! ! D531 D(24,3,11,18) 165.7895 estimate D2E/DX2 ! ! D532 D(24,3,11,31) -0.0983 estimate D2E/DX2 ! ! D533 D(6,3,12,5) 63.5272 estimate D2E/DX2 ! ! D534 D(6,3,12,7) 0.0472 estimate D2E/DX2 ! ! D535 D(6,3,12,17) 128.955 estimate D2E/DX2 ! ! D536 D(6,3,12,32) -65.3376 estimate D2E/DX2 ! ! D537 D(11,3,12,5) 0.0519 estimate D2E/DX2 ! ! D538 D(11,3,12,7) -63.4281 estimate D2E/DX2 ! ! D539 D(11,3,12,17) 65.4797 estimate D2E/DX2 ! ! D540 D(11,3,12,32) -128.8129 estimate D2E/DX2 ! ! D541 D(14,3,12,5) -65.4178 estimate D2E/DX2 ! ! D542 D(14,3,12,7) -128.8977 estimate D2E/DX2 ! ! D543 D(14,3,12,17) 0.01 estimate D2E/DX2 ! ! D544 D(14,3,12,32) 165.7175 estimate D2E/DX2 ! ! D545 D(24,3,12,5) 128.9373 estimate D2E/DX2 ! ! D546 D(24,3,12,7) 65.4573 estimate D2E/DX2 ! ! D547 D(24,3,12,17) -165.6349 estimate D2E/DX2 ! ! D548 D(24,3,12,32) 0.0725 estimate D2E/DX2 ! ! D549 D(3,12,19,23) -30.6571 estimate D2E/DX2 ! ! D550 D(8,12,19,23) 30.8822 estimate D2E/DX2 ! ! D551 D(15,12,19,23) -93.8625 estimate D2E/DX2 ! ! D552 D(32,12,19,23) 94.1675 estimate D2E/DX2 ! ! D553 D(1,12,21,22) -30.8914 estimate D2E/DX2 ! ! D554 D(3,12,21,22) 30.6903 estimate D2E/DX2 ! ! D555 D(17,12,21,22) -94.1116 estimate D2E/DX2 ! ! D556 D(26,12,21,22) 94.0341 estimate D2E/DX2 ! ! D557 D(5,12,25,31) 30.9011 estimate D2E/DX2 ! ! D558 D(7,12,25,31) -30.6855 estimate D2E/DX2 ! ! D559 D(17,12,25,31) 94.1593 estimate D2E/DX2 ! ! D560 D(32,12,25,31) -93.8985 estimate D2E/DX2 ! ! D561 D(14,3,13,4) -143.9089 estimate D2E/DX2 ! ! D562 D(14,3,13,5) 71.9792 estimate D2E/DX2 ! ! D563 D(14,3,13,7) 144.0357 estimate D2E/DX2 ! ! D564 D(14,3,13,9) -71.9621 estimate D2E/DX2 ! ! D565 D(14,3,13,10) 0.0191 estimate D2E/DX2 ! ! D566 D(15,3,13,4) 144.0467 estimate D2E/DX2 ! ! D567 D(15,3,13,5) -0.0652 estimate D2E/DX2 ! ! D568 D(15,3,13,7) 71.9912 estimate D2E/DX2 ! ! D569 D(15,3,13,9) -144.0065 estimate D2E/DX2 ! ! D570 D(15,3,13,10) -72.0253 estimate D2E/DX2 ! ! D571 D(24,3,13,4) 0.0749 estimate D2E/DX2 ! ! D572 D(24,3,13,5) -144.037 estimate D2E/DX2 ! ! D573 D(24,3,13,7) -71.9806 estimate D2E/DX2 ! ! D574 D(24,3,13,9) 72.0217 estimate D2E/DX2 ! ! D575 D(24,3,13,10) 144.0029 estimate D2E/DX2 ! ! D576 D(25,3,13,4) -71.9759 estimate D2E/DX2 ! ! D577 D(25,3,13,5) 143.9122 estimate D2E/DX2 ! ! D578 D(25,3,13,7) -144.0314 estimate D2E/DX2 ! ! D579 D(25,3,13,9) -0.0292 estimate D2E/DX2 ! ! D580 D(25,3,13,10) 71.952 estimate D2E/DX2 ! ! D581 D(26,3,13,4) 72.0618 estimate D2E/DX2 ! ! D582 D(26,3,13,5) -72.0501 estimate D2E/DX2 ! ! D583 D(26,3,13,7) 0.0063 estimate D2E/DX2 ! ! D584 D(26,3,13,9) 144.0086 estimate D2E/DX2 ! ! D585 D(26,3,13,10) -144.0102 estimate D2E/DX2 ! ! D586 D(6,3,14,18) -62.8856 estimate D2E/DX2 ! ! D587 D(12,3,14,18) 62.6907 estimate D2E/DX2 ! ! D588 D(13,3,14,18) -0.0931 estimate D2E/DX2 ! ! D589 D(24,3,14,18) -134.186 estimate D2E/DX2 ! ! D590 D(26,3,14,18) 133.9085 estimate D2E/DX2 ! ! D591 D(8,3,15,17) 62.7472 estimate D2E/DX2 ! ! D592 D(11,3,15,17) -62.7794 estimate D2E/DX2 ! ! D593 D(13,3,15,17) -0.0123 estimate D2E/DX2 ! ! D594 D(24,3,15,17) 134.0467 estimate D2E/DX2 ! ! D595 D(25,3,15,17) -134.1149 estimate D2E/DX2 ! ! D596 D(11,3,24,27) 62.7767 estimate D2E/DX2 ! ! D597 D(12,3,24,27) -62.7536 estimate D2E/DX2 ! ! D598 D(13,3,24,27) 0.0075 estimate D2E/DX2 ! ! D599 D(14,3,24,27) 134.1137 estimate D2E/DX2 ! ! D600 D(15,3,24,27) -134.0508 estimate D2E/DX2 ! ! D601 D(1,3,25,31) 62.8889 estimate D2E/DX2 ! ! D602 D(8,3,25,31) -62.6895 estimate D2E/DX2 ! ! D603 D(13,3,25,31) 0.0964 estimate D2E/DX2 ! ! D604 D(15,3,25,31) 134.1839 estimate D2E/DX2 ! ! D605 D(26,3,25,31) -133.9143 estimate D2E/DX2 ! ! D606 D(1,3,26,32) -62.7106 estimate D2E/DX2 ! ! D607 D(6,3,26,32) 62.7097 estimate D2E/DX2 ! ! D608 D(13,3,26,32) -0.002 estimate D2E/DX2 ! ! D609 D(14,3,26,32) -134.0649 estimate D2E/DX2 ! ! D610 D(25,3,26,32) 134.0711 estimate D2E/DX2 ! ! D611 D(2,4,6,3) -63.3142 estimate D2E/DX2 ! ! D612 D(2,4,6,11) 0.0834 estimate D2E/DX2 ! ! D613 D(2,4,6,24) -128.724 estimate D2E/DX2 ! ! D614 D(2,4,6,31) 65.4572 estimate D2E/DX2 ! ! D615 D(7,4,6,3) 0.0775 estimate D2E/DX2 ! ! D616 D(7,4,6,11) 63.475 estimate D2E/DX2 ! ! D617 D(7,4,6,24) -65.3323 estimate D2E/DX2 ! ! D618 D(7,4,6,31) 128.8489 estimate D2E/DX2 ! ! D619 D(22,4,6,3) -128.7233 estimate D2E/DX2 ! ! D620 D(22,4,6,11) -65.3257 estimate D2E/DX2 ! ! D621 D(22,4,6,24) 165.867 estimate D2E/DX2 ! ! D622 D(22,4,6,31) 0.0482 estimate D2E/DX2 ! ! D623 D(29,4,6,3) 65.4419 estimate D2E/DX2 ! ! D624 D(29,4,6,11) 128.8395 estimate D2E/DX2 ! ! D625 D(29,4,6,24) 0.0321 estimate D2E/DX2 ! ! D626 D(29,4,6,31) -165.7866 estimate D2E/DX2 ! ! D627 D(6,4,7,5) -63.4768 estimate D2E/DX2 ! ! D628 D(6,4,7,12) -0.0483 estimate D2E/DX2 ! ! D629 D(6,4,7,20) -128.9239 estimate D2E/DX2 ! ! D630 D(6,4,7,32) 65.4635 estimate D2E/DX2 ! ! D631 D(9,4,7,5) 0.0208 estimate D2E/DX2 ! ! D632 D(9,4,7,12) 63.4493 estimate D2E/DX2 ! ! D633 D(9,4,7,20) -65.4263 estimate D2E/DX2 ! ! D634 D(9,4,7,32) 128.9611 estimate D2E/DX2 ! ! D635 D(22,4,7,5) 65.4388 estimate D2E/DX2 ! ! D636 D(22,4,7,12) 128.8673 estimate D2E/DX2 ! ! D637 D(22,4,7,20) -0.0083 estimate D2E/DX2 ! ! D638 D(22,4,7,32) -165.6209 estimate D2E/DX2 ! ! D639 D(27,4,7,5) -128.8784 estimate D2E/DX2 ! ! D640 D(27,4,7,12) -65.4499 estimate D2E/DX2 ! ! D641 D(27,4,7,20) 165.6745 estimate D2E/DX2 ! ! D642 D(27,4,7,32) 0.0618 estimate D2E/DX2 ! ! D643 D(2,4,8,3) 63.5246 estimate D2E/DX2 ! ! D644 D(2,4,8,12) 0.0704 estimate D2E/DX2 ! ! D645 D(2,4,8,24) 128.8971 estimate D2E/DX2 ! ! D646 D(2,4,8,32) -65.4156 estimate D2E/DX2 ! ! D647 D(9,4,8,3) 0.1061 estimate D2E/DX2 ! ! D648 D(9,4,8,12) -63.3481 estimate D2E/DX2 ! ! D649 D(9,4,8,24) 65.4786 estimate D2E/DX2 ! ! D650 D(9,4,8,32) -128.8341 estimate D2E/DX2 ! ! D651 D(21,4,8,3) 128.7526 estimate D2E/DX2 ! ! D652 D(21,4,8,12) 65.2985 estimate D2E/DX2 ! ! D653 D(21,4,8,24) -165.8748 estimate D2E/DX2 ! ! D654 D(21,4,8,32) -0.1875 estimate D2E/DX2 ! ! D655 D(28,4,8,3) -65.3711 estimate D2E/DX2 ! ! D656 D(28,4,8,12) -128.8253 estimate D2E/DX2 ! ! D657 D(28,4,8,24) 0.0014 estimate D2E/DX2 ! ! D658 D(28,4,8,32) 165.6887 estimate D2E/DX2 ! ! D659 D(7,4,9,10) -0.014 estimate D2E/DX2 ! ! D660 D(7,4,9,11) -63.4678 estimate D2E/DX2 ! ! D661 D(7,4,9,23) 65.4191 estimate D2E/DX2 ! ! D662 D(7,4,9,31) -128.9017 estimate D2E/DX2 ! ! D663 D(8,4,9,10) 63.3564 estimate D2E/DX2 ! ! D664 D(8,4,9,11) -0.0975 estimate D2E/DX2 ! ! D665 D(8,4,9,23) 128.7894 estimate D2E/DX2 ! ! D666 D(8,4,9,31) -65.5313 estimate D2E/DX2 ! ! D667 D(21,4,9,10) -65.3187 estimate D2E/DX2 ! ! D668 D(21,4,9,11) -128.7725 estimate D2E/DX2 ! ! D669 D(21,4,9,23) 0.1143 estimate D2E/DX2 ! ! D670 D(21,4,9,31) 165.7936 estimate D2E/DX2 ! ! D671 D(27,4,9,10) 128.7816 estimate D2E/DX2 ! ! D672 D(27,4,9,11) 65.3278 estimate D2E/DX2 ! ! D673 D(27,4,9,23) -165.7854 estimate D2E/DX2 ! ! D674 D(27,4,9,31) -0.1061 estimate D2E/DX2 ! ! D675 D(21,4,13,3) -144.061 estimate D2E/DX2 ! ! D676 D(21,4,13,5) 0.0157 estimate D2E/DX2 ! ! D677 D(21,4,13,10) 72.0001 estimate D2E/DX2 ! ! D678 D(21,4,13,11) 143.9689 estimate D2E/DX2 ! ! D679 D(21,4,13,12) -72.0546 estimate D2E/DX2 ! ! D680 D(22,4,13,3) 144.073 estimate D2E/DX2 ! ! D681 D(22,4,13,5) -71.8503 estimate D2E/DX2 ! ! D682 D(22,4,13,10) 0.1341 estimate D2E/DX2 ! ! D683 D(22,4,13,11) 72.1029 estimate D2E/DX2 ! ! D684 D(22,4,13,12) -143.9205 estimate D2E/DX2 ! ! D685 D(27,4,13,3) -0.1298 estimate D2E/DX2 ! ! D686 D(27,4,13,5) 143.9469 estimate D2E/DX2 ! ! D687 D(27,4,13,10) -144.0688 estimate D2E/DX2 ! ! D688 D(27,4,13,11) -72.1 estimate D2E/DX2 ! ! D689 D(27,4,13,12) 71.8766 estimate D2E/DX2 ! ! D690 D(28,4,13,3) 72.0126 estimate D2E/DX2 ! ! D691 D(28,4,13,5) -143.9107 estimate D2E/DX2 ! ! D692 D(28,4,13,10) -71.9263 estimate D2E/DX2 ! ! D693 D(28,4,13,11) 0.0425 estimate D2E/DX2 ! ! D694 D(28,4,13,12) 144.019 estimate D2E/DX2 ! ! D695 D(29,4,13,3) -72.0153 estimate D2E/DX2 ! ! D696 D(29,4,13,5) 72.0614 estimate D2E/DX2 ! ! D697 D(29,4,13,10) 144.0458 estimate D2E/DX2 ! ! D698 D(29,4,13,11) -143.9854 estimate D2E/DX2 ! ! D699 D(29,4,13,12) -0.0089 estimate D2E/DX2 ! ! D700 D(8,4,21,20) -62.6731 estimate D2E/DX2 ! ! D701 D(9,4,21,20) 62.6833 estimate D2E/DX2 ! ! D702 D(13,4,21,20) -0.0108 estimate D2E/DX2 ! ! D703 D(27,4,21,20) -133.9086 estimate D2E/DX2 ! ! D704 D(28,4,21,20) 133.9375 estimate D2E/DX2 ! ! D705 D(6,4,22,23) 62.5953 estimate D2E/DX2 ! ! D706 D(7,4,22,23) -62.9102 estimate D2E/DX2 ! ! D707 D(13,4,22,23) -0.2173 estimate D2E/DX2 ! ! D708 D(27,4,22,23) 133.9879 estimate D2E/DX2 ! ! D709 D(29,4,22,23) -134.0911 estimate D2E/DX2 ! ! D710 D(7,4,27,24) 62.8214 estimate D2E/DX2 ! ! D711 D(9,4,27,24) -62.6591 estimate D2E/DX2 ! ! D712 D(13,4,27,24) 0.1182 estimate D2E/DX2 ! ! D713 D(21,4,27,24) 133.9629 estimate D2E/DX2 ! ! D714 D(22,4,27,24) -134.0786 estimate D2E/DX2 ! ! D715 D(2,4,28,31) -62.8192 estimate D2E/DX2 ! ! D716 D(8,4,28,31) 62.6994 estimate D2E/DX2 ! ! D717 D(13,4,28,31) -0.0579 estimate D2E/DX2 ! ! D718 D(21,4,28,31) -133.9329 estimate D2E/DX2 ! ! D719 D(29,4,28,31) 133.9636 estimate D2E/DX2 ! ! D720 D(2,4,29,32) 62.6014 estimate D2E/DX2 ! ! D721 D(6,4,29,32) -62.8613 estimate D2E/DX2 ! ! D722 D(13,4,29,32) -0.0994 estimate D2E/DX2 ! ! D723 D(22,4,29,32) 133.7967 estimate D2E/DX2 ! ! D724 D(28,4,29,32) -134.1717 estimate D2E/DX2 ! ! D725 D(1,5,7,4) 63.4791 estimate D2E/DX2 ! ! D726 D(1,5,7,8) 0.0445 estimate D2E/DX2 ! ! D727 D(1,5,7,21) 128.9319 estimate D2E/DX2 ! ! D728 D(1,5,7,32) -65.4658 estimate D2E/DX2 ! ! D729 D(10,5,7,4) -0.0197 estimate D2E/DX2 ! ! D730 D(10,5,7,8) -63.4543 estimate D2E/DX2 ! ! D731 D(10,5,7,21) 65.4331 estimate D2E/DX2 ! ! D732 D(10,5,7,32) -128.9645 estimate D2E/DX2 ! ! D733 D(17,5,7,4) 128.8755 estimate D2E/DX2 ! ! D734 D(17,5,7,8) 65.4409 estimate D2E/DX2 ! ! D735 D(17,5,7,21) -165.6717 estimate D2E/DX2 ! ! D736 D(17,5,7,32) -0.0693 estimate D2E/DX2 ! ! D737 D(19,5,7,4) -65.4344 estimate D2E/DX2 ! ! D738 D(19,5,7,8) -128.869 estimate D2E/DX2 ! ! D739 D(19,5,7,21) 0.0185 estimate D2E/DX2 ! ! D740 D(19,5,7,32) 165.6208 estimate D2E/DX2 ! ! D741 D(7,5,10,9) 0.0111 estimate D2E/DX2 ! ! D742 D(7,5,10,11) 63.4741 estimate D2E/DX2 ! ! D743 D(7,5,10,18) 128.9055 estimate D2E/DX2 ! ! D744 D(7,5,10,23) -65.4251 estimate D2E/DX2 ! ! D745 D(12,5,10,9) -63.3678 estimate D2E/DX2 ! ! D746 D(12,5,10,11) 0.0953 estimate D2E/DX2 ! ! D747 D(12,5,10,18) 65.5267 estimate D2E/DX2 ! ! D748 D(12,5,10,23) -128.8039 estimate D2E/DX2 ! ! D749 D(17,5,10,9) -128.7866 estimate D2E/DX2 ! ! D750 D(17,5,10,11) -65.3235 estimate D2E/DX2 ! ! D751 D(17,5,10,18) 0.1079 estimate D2E/DX2 ! ! D752 D(17,5,10,23) 165.7773 estimate D2E/DX2 ! ! D753 D(20,5,10,9) 65.3224 estimate D2E/DX2 ! ! D754 D(20,5,10,11) 128.7855 estimate D2E/DX2 ! ! D755 D(20,5,10,18) -165.7831 estimate D2E/DX2 ! ! D756 D(20,5,10,23) -0.1137 estimate D2E/DX2 ! ! D757 D(2,5,12,3) -63.5074 estimate D2E/DX2 ! ! D758 D(2,5,12,8) -0.0607 estimate D2E/DX2 ! ! D759 D(2,5,12,15) -128.8832 estimate D2E/DX2 ! ! D760 D(2,5,12,32) 65.4176 estimate D2E/DX2 ! ! D761 D(10,5,12,3) -0.0909 estimate D2E/DX2 ! ! D762 D(10,5,12,8) 63.3558 estimate D2E/DX2 ! ! D763 D(10,5,12,15) -65.4667 estimate D2E/DX2 ! ! D764 D(10,5,12,32) 128.8341 estimate D2E/DX2 ! ! D765 D(16,5,12,3) 65.3835 estimate D2E/DX2 ! ! D766 D(16,5,12,8) 128.8302 estimate D2E/DX2 ! ! D767 D(16,5,12,15) 0.0077 estimate D2E/DX2 ! ! D768 D(16,5,12,32) -165.6915 estimate D2E/DX2 ! ! D769 D(20,5,12,3) -128.7456 estimate D2E/DX2 ! ! D770 D(20,5,12,8) -65.2988 estimate D2E/DX2 ! ! D771 D(20,5,12,15) 165.8787 estimate D2E/DX2 ! ! D772 D(20,5,12,32) 0.1795 estimate D2E/DX2 ! ! D773 D(16,5,13,3) -72.0165 estimate D2E/DX2 ! ! D774 D(16,5,13,4) 143.9089 estimate D2E/DX2 ! ! D775 D(16,5,13,8) -144.0184 estimate D2E/DX2 ! ! D776 D(16,5,13,9) 71.933 estimate D2E/DX2 ! ! D777 D(16,5,13,11) -0.044 estimate D2E/DX2 ! ! D778 D(17,5,13,3) 0.1195 estimate D2E/DX2 ! ! D779 D(17,5,13,4) -143.9552 estimate D2E/DX2 ! ! D780 D(17,5,13,8) -71.8825 estimate D2E/DX2 ! ! D781 D(17,5,13,9) 144.069 estimate D2E/DX2 ! ! D782 D(17,5,13,11) 72.092 estimate D2E/DX2 ! ! D783 D(19,5,13,3) -144.0661 estimate D2E/DX2 ! ! D784 D(19,5,13,4) 71.8593 estimate D2E/DX2 ! ! D785 D(19,5,13,8) 143.932 estimate D2E/DX2 ! ! D786 D(19,5,13,9) -0.1166 estimate D2E/DX2 ! ! D787 D(19,5,13,11) -72.0936 estimate D2E/DX2 ! ! D788 D(20,5,13,3) 144.0616 estimate D2E/DX2 ! ! D789 D(20,5,13,4) -0.013 estimate D2E/DX2 ! ! D790 D(20,5,13,8) 72.0597 estimate D2E/DX2 ! ! D791 D(20,5,13,9) -71.9889 estimate D2E/DX2 ! ! D792 D(20,5,13,11) -143.9659 estimate D2E/DX2 ! ! D793 D(30,5,13,3) 72.0084 estimate D2E/DX2 ! ! D794 D(30,5,13,4) -72.0662 estimate D2E/DX2 ! ! D795 D(30,5,13,8) 0.0065 estimate D2E/DX2 ! ! D796 D(30,5,13,9) -144.0421 estimate D2E/DX2 ! ! D797 D(30,5,13,11) 143.981 estimate D2E/DX2 ! ! D798 D(2,5,16,18) 62.8197 estimate D2E/DX2 ! ! D799 D(12,5,16,18) -62.7034 estimate D2E/DX2 ! ! D800 D(13,5,16,18) 0.0568 estimate D2E/DX2 ! ! D801 D(20,5,16,18) 133.9323 estimate D2E/DX2 ! ! D802 D(30,5,16,18) -133.9661 estimate D2E/DX2 ! ! D803 D(7,5,17,15) -62.818 estimate D2E/DX2 ! ! D804 D(10,5,17,15) 62.6591 estimate D2E/DX2 ! ! D805 D(13,5,17,15) -0.112 estimate D2E/DX2 ! ! D806 D(19,5,17,15) 134.0694 estimate D2E/DX2 ! ! D807 D(20,5,17,15) -133.9737 estimate D2E/DX2 ! ! D808 D(1,5,19,23) -62.6109 estimate D2E/DX2 ! ! D809 D(7,5,19,23) 62.8989 estimate D2E/DX2 ! ! D810 D(13,5,19,23) 0.2033 estimate D2E/DX2 ! ! D811 D(17,5,19,23) -133.9867 estimate D2E/DX2 ! ! D812 D(30,5,19,23) 134.0958 estimate D2E/DX2 ! ! D813 D(10,5,20,21) -62.6867 estimate D2E/DX2 ! ! D814 D(12,5,20,21) 62.6776 estimate D2E/DX2 ! ! D815 D(13,5,20,21) 0.0047 estimate D2E/DX2 ! ! D816 D(16,5,20,21) -133.9392 estimate D2E/DX2 ! ! D817 D(17,5,20,21) 133.9165 estimate D2E/DX2 ! ! D818 D(1,5,30,32) 62.8686 estimate D2E/DX2 ! ! D819 D(2,5,30,32) -62.6078 estimate D2E/DX2 ! ! D820 D(13,5,30,32) 0.1013 estimate D2E/DX2 ! ! D821 D(16,5,30,32) 134.1704 estimate D2E/DX2 ! ! D822 D(19,5,30,32) -133.8107 estimate D2E/DX2 ! ! D823 D(9,6,8,7) -0.0953 estimate D2E/DX2 ! ! D824 D(9,6,8,12) 63.3678 estimate D2E/DX2 ! ! D825 D(9,6,8,26) 128.8039 estimate D2E/DX2 ! ! D826 D(9,6,8,29) -65.5267 estimate D2E/DX2 ! ! D827 D(11,6,8,7) -63.4741 estimate D2E/DX2 ! ! D828 D(11,6,8,12) -0.0111 estimate D2E/DX2 ! ! D829 D(11,6,8,26) 65.4251 estimate D2E/DX2 ! ! D830 D(11,6,8,29) -128.9055 estimate D2E/DX2 ! ! D831 D(25,6,8,7) -128.7855 estimate D2E/DX2 ! ! D832 D(25,6,8,12) -65.3224 estimate D2E/DX2 ! ! D833 D(25,6,8,26) 0.1137 estimate D2E/DX2 ! ! D834 D(25,6,8,29) 165.7831 estimate D2E/DX2 ! ! D835 D(28,6,8,7) 65.3235 estimate D2E/DX2 ! ! D836 D(28,6,8,12) 128.7866 estimate D2E/DX2 ! ! D837 D(28,6,8,26) -165.7773 estimate D2E/DX2 ! ! D838 D(28,6,8,29) -0.1079 estimate D2E/DX2 ! ! D839 D(3,6,9,2) 63.5074 estimate D2E/DX2 ! ! D840 D(3,6,9,10) 0.0607 estimate D2E/DX2 ! ! D841 D(3,6,9,22) 128.8832 estimate D2E/DX2 ! ! D842 D(3,6,9,33) -65.4176 estimate D2E/DX2 ! ! D843 D(8,6,9,2) 0.0909 estimate D2E/DX2 ! ! D844 D(8,6,9,10) -63.3558 estimate D2E/DX2 ! ! D845 D(8,6,9,22) 65.4667 estimate D2E/DX2 ! ! D846 D(8,6,9,33) -128.8341 estimate D2E/DX2 ! ! D847 D(25,6,9,2) 128.7456 estimate D2E/DX2 ! ! D848 D(25,6,9,10) 65.2988 estimate D2E/DX2 ! ! D849 D(25,6,9,22) -165.8787 estimate D2E/DX2 ! ! D850 D(25,6,9,33) -0.1795 estimate D2E/DX2 ! ! D851 D(27,6,9,2) -65.3835 estimate D2E/DX2 ! ! D852 D(27,6,9,10) -128.8302 estimate D2E/DX2 ! ! D853 D(27,6,9,22) -0.0077 estimate D2E/DX2 ! ! D854 D(27,6,9,33) 165.6915 estimate D2E/DX2 ! ! D855 D(4,6,11,1) -63.4791 estimate D2E/DX2 ! ! D856 D(4,6,11,10) -0.0445 estimate D2E/DX2 ! ! D857 D(4,6,11,14) -128.9319 estimate D2E/DX2 ! ! D858 D(4,6,11,33) 65.4658 estimate D2E/DX2 ! ! D859 D(8,6,11,1) 0.0197 estimate D2E/DX2 ! ! D860 D(8,6,11,10) 63.4543 estimate D2E/DX2 ! ! D861 D(8,6,11,14) -65.4331 estimate D2E/DX2 ! ! D862 D(8,6,11,33) 128.9645 estimate D2E/DX2 ! ! D863 D(24,6,11,1) 65.4344 estimate D2E/DX2 ! ! D864 D(24,6,11,10) 128.869 estimate D2E/DX2 ! ! D865 D(24,6,11,14) -0.0185 estimate D2E/DX2 ! ! D866 D(24,6,11,33) -165.6208 estimate D2E/DX2 ! ! D867 D(28,6,11,1) -128.8755 estimate D2E/DX2 ! ! D868 D(28,6,11,10) -65.4409 estimate D2E/DX2 ! ! D869 D(28,6,11,14) 165.6717 estimate D2E/DX2 ! ! D870 D(28,6,11,33) 0.0693 estimate D2E/DX2 ! ! D871 D(24,6,13,1) -71.8593 estimate D2E/DX2 ! ! D872 D(24,6,13,2) 144.0661 estimate D2E/DX2 ! ! D873 D(24,6,13,7) 72.0936 estimate D2E/DX2 ! ! D874 D(24,6,13,10) -143.932 estimate D2E/DX2 ! ! D875 D(24,6,13,12) 0.1166 estimate D2E/DX2 ! ! D876 D(25,6,13,1) 0.013 estimate D2E/DX2 ! ! D877 D(25,6,13,2) -144.0616 estimate D2E/DX2 ! ! D878 D(25,6,13,7) 143.9659 estimate D2E/DX2 ! ! D879 D(25,6,13,10) -72.0597 estimate D2E/DX2 ! ! D880 D(25,6,13,12) 71.9889 estimate D2E/DX2 ! ! D881 D(27,6,13,1) -143.9089 estimate D2E/DX2 ! ! D882 D(27,6,13,2) 72.0165 estimate D2E/DX2 ! ! D883 D(27,6,13,7) 0.044 estimate D2E/DX2 ! ! D884 D(27,6,13,10) 144.0184 estimate D2E/DX2 ! ! D885 D(27,6,13,12) -71.933 estimate D2E/DX2 ! ! D886 D(28,6,13,1) 143.9552 estimate D2E/DX2 ! ! D887 D(28,6,13,2) -0.1195 estimate D2E/DX2 ! ! D888 D(28,6,13,7) -72.092 estimate D2E/DX2 ! ! D889 D(28,6,13,10) 71.8825 estimate D2E/DX2 ! ! D890 D(28,6,13,12) -144.069 estimate D2E/DX2 ! ! D891 D(31,6,13,1) 72.0662 estimate D2E/DX2 ! ! D892 D(31,6,13,2) -72.0084 estimate D2E/DX2 ! ! D893 D(31,6,13,7) -143.981 estimate D2E/DX2 ! ! D894 D(31,6,13,10) -0.0065 estimate D2E/DX2 ! ! D895 D(31,6,13,12) 144.0421 estimate D2E/DX2 ! ! D896 D(4,6,24,26) 62.6109 estimate D2E/DX2 ! ! D897 D(11,6,24,26) -62.8989 estimate D2E/DX2 ! ! D898 D(13,6,24,26) -0.2033 estimate D2E/DX2 ! ! D899 D(28,6,24,26) 133.9867 estimate D2E/DX2 ! ! D900 D(31,6,24,26) -134.0958 estimate D2E/DX2 ! ! D901 D(8,6,25,14) 62.6867 estimate D2E/DX2 ! ! D902 D(9,6,25,14) -62.6776 estimate D2E/DX2 ! ! D903 D(13,6,25,14) -0.0047 estimate D2E/DX2 ! ! D904 D(27,6,25,14) 133.9392 estimate D2E/DX2 ! ! D905 D(28,6,25,14) -133.9165 estimate D2E/DX2 ! ! D906 D(3,6,27,29) -62.8197 estimate D2E/DX2 ! ! D907 D(9,6,27,29) 62.7034 estimate D2E/DX2 ! ! D908 D(13,6,27,29) -0.0568 estimate D2E/DX2 ! ! D909 D(25,6,27,29) -133.9323 estimate D2E/DX2 ! ! D910 D(31,6,27,29) 133.9661 estimate D2E/DX2 ! ! D911 D(8,6,28,22) -62.6591 estimate D2E/DX2 ! ! D912 D(11,6,28,22) 62.818 estimate D2E/DX2 ! ! D913 D(13,6,28,22) 0.112 estimate D2E/DX2 ! ! D914 D(24,6,28,22) -134.0694 estimate D2E/DX2 ! ! D915 D(25,6,28,22) 133.9737 estimate D2E/DX2 ! ! D916 D(3,6,31,33) 62.6078 estimate D2E/DX2 ! ! D917 D(4,6,31,33) -62.8686 estimate D2E/DX2 ! ! D918 D(13,6,31,33) -0.1013 estimate D2E/DX2 ! ! D919 D(24,6,31,33) 133.8107 estimate D2E/DX2 ! ! D920 D(27,6,31,33) -134.1704 estimate D2E/DX2 ! ! D921 D(2,7,8,3) -63.4196 estimate D2E/DX2 ! ! D922 D(2,7,8,6) 0.0633 estimate D2E/DX2 ! ! D923 D(2,7,8,26) -128.9354 estimate D2E/DX2 ! ! D924 D(2,7,8,27) 65.4763 estimate D2E/DX2 ! ! D925 D(5,7,8,3) 0.0114 estimate D2E/DX2 ! ! D926 D(5,7,8,6) 63.4943 estimate D2E/DX2 ! ! D927 D(5,7,8,26) -65.5044 estimate D2E/DX2 ! ! D928 D(5,7,8,27) 128.9073 estimate D2E/DX2 ! ! D929 D(21,7,8,3) -128.7649 estimate D2E/DX2 ! ! D930 D(21,7,8,6) -65.2821 estimate D2E/DX2 ! ! D931 D(21,7,8,26) 165.7193 estimate D2E/DX2 ! ! D932 D(21,7,8,27) 0.131 estimate D2E/DX2 ! ! D933 D(30,7,8,3) 65.3469 estimate D2E/DX2 ! ! D934 D(30,7,8,6) 128.8297 estimate D2E/DX2 ! ! D935 D(30,7,8,26) -0.1689 estimate D2E/DX2 ! ! D936 D(30,7,8,27) -165.7573 estimate D2E/DX2 ! ! D937 D(2,7,12,1) -0.0517 estimate D2E/DX2 ! ! D938 D(2,7,12,3) 63.4366 estimate D2E/DX2 ! ! D939 D(2,7,12,17) -65.4666 estimate D2E/DX2 ! ! D940 D(2,7,12,26) 128.9428 estimate D2E/DX2 ! ! D941 D(4,7,12,1) -63.4876 estimate D2E/DX2 ! ! D942 D(4,7,12,3) 0.0006 estimate D2E/DX2 ! ! D943 D(4,7,12,17) -128.9025 estimate D2E/DX2 ! ! D944 D(4,7,12,26) 65.5068 estimate D2E/DX2 ! ! D945 D(20,7,12,1) 65.2851 estimate D2E/DX2 ! ! D946 D(20,7,12,3) 128.7734 estimate D2E/DX2 ! ! D947 D(20,7,12,17) -0.1298 estimate D2E/DX2 ! ! D948 D(20,7,12,26) -165.7204 estimate D2E/DX2 ! ! D949 D(29,7,12,1) -128.8309 estimate D2E/DX2 ! ! D950 D(29,7,12,3) -65.3426 estimate D2E/DX2 ! ! D951 D(29,7,12,17) 165.7543 estimate D2E/DX2 ! ! D952 D(29,7,12,26) 0.1636 estimate D2E/DX2 ! ! D953 D(20,7,13,1) -72.1041 estimate D2E/DX2 ! ! D954 D(20,7,13,3) -144.1084 estimate D2E/DX2 ! ! D955 D(20,7,13,6) 143.8936 estimate D2E/DX2 ! ! D956 D(20,7,13,9) 71.888 estimate D2E/DX2 ! ! D957 D(20,7,13,10) -0.0913 estimate D2E/DX2 ! ! D958 D(21,7,13,1) -143.8884 estimate D2E/DX2 ! ! D959 D(21,7,13,3) 144.1073 estimate D2E/DX2 ! ! D960 D(21,7,13,6) 72.1093 estimate D2E/DX2 ! ! D961 D(21,7,13,9) 0.1037 estimate D2E/DX2 ! ! D962 D(21,7,13,10) -71.8756 estimate D2E/DX2 ! ! D963 D(29,7,13,1) 143.9961 estimate D2E/DX2 ! ! D964 D(29,7,13,3) 71.9918 estimate D2E/DX2 ! ! D965 D(29,7,13,6) -0.0062 estimate D2E/DX2 ! ! D966 D(29,7,13,9) -72.0118 estimate D2E/DX2 ! ! D967 D(29,7,13,10) -143.9911 estimate D2E/DX2 ! ! D968 D(30,7,13,1) 0.0025 estimate D2E/DX2 ! ! D969 D(30,7,13,3) -72.0019 estimate D2E/DX2 ! ! D970 D(30,7,13,6) -143.9999 estimate D2E/DX2 ! ! D971 D(30,7,13,9) 143.9945 estimate D2E/DX2 ! ! D972 D(30,7,13,10) 72.0153 estimate D2E/DX2 ! ! D973 D(32,7,13,1) 71.9963 estimate D2E/DX2 ! ! D974 D(32,7,13,3) -0.008 estimate D2E/DX2 ! ! D975 D(32,7,13,6) -72.006 estimate D2E/DX2 ! ! D976 D(32,7,13,9) -144.0116 estimate D2E/DX2 ! ! D977 D(32,7,13,10) 144.0091 estimate D2E/DX2 ! ! D978 D(4,7,20,19) 62.838 estimate D2E/DX2 ! ! D979 D(12,7,20,19) -62.6448 estimate D2E/DX2 ! ! D980 D(13,7,20,19) 0.1126 estimate D2E/DX2 ! ! D981 D(29,7,20,19) 133.9752 estimate D2E/DX2 ! ! D982 D(32,7,20,19) -134.0925 estimate D2E/DX2 ! ! D983 D(5,7,21,22) -62.8432 estimate D2E/DX2 ! ! D984 D(8,7,21,22) 62.6437 estimate D2E/DX2 ! ! D985 D(13,7,21,22) -0.1177 estimate D2E/DX2 ! ! D986 D(30,7,21,22) -133.9707 estimate D2E/DX2 ! ! D987 D(32,7,21,22) 134.1024 estimate D2E/DX2 ! ! D988 D(2,7,29,27) -62.7644 estimate D2E/DX2 ! ! D989 D(12,7,29,27) 62.6914 estimate D2E/DX2 ! ! D990 D(13,7,29,27) -0.0297 estimate D2E/DX2 ! ! D991 D(20,7,29,27) -133.911 estimate D2E/DX2 ! ! D992 D(30,7,29,27) 133.8762 estimate D2E/DX2 ! ! D993 D(2,7,30,17) 62.7654 estimate D2E/DX2 ! ! D994 D(8,7,30,17) -62.6859 estimate D2E/DX2 ! ! D995 D(13,7,30,17) 0.0337 estimate D2E/DX2 ! ! D996 D(21,7,30,17) 133.9085 estimate D2E/DX2 ! ! D997 D(29,7,30,17) -133.8738 estimate D2E/DX2 ! ! D998 D(4,7,32,26) -62.7853 estimate D2E/DX2 ! ! D999 D(5,7,32,26) 62.7948 estimate D2E/DX2 ! ! D1000 D(13,7,32,26) 0.0057 estimate D2E/DX2 ! ! D1001 D(20,7,32,26) 134.1661 estimate D2E/DX2 ! ! D1002 D(21,7,32,26) -134.1711 estimate D2E/DX2 ! ! D1003 D(4,8,12,1) 63.3854 estimate D2E/DX2 ! ! D1004 D(4,8,12,5) -0.006 estimate D2E/DX2 ! ! D1005 D(4,8,12,15) 128.8251 estimate D2E/DX2 ! ! D1006 D(4,8,12,30) -65.4231 estimate D2E/DX2 ! ! D1007 D(6,8,12,1) -0.0018 estimate D2E/DX2 ! ! D1008 D(6,8,12,5) -63.3933 estimate D2E/DX2 ! ! D1009 D(6,8,12,15) 65.4379 estimate D2E/DX2 ! ! D1010 D(6,8,12,30) -128.8103 estimate D2E/DX2 ! ! D1011 D(24,8,12,1) -65.4397 estimate D2E/DX2 ! ! D1012 D(24,8,12,5) -128.8312 estimate D2E/DX2 ! ! D1013 D(24,8,12,15) -0.0001 estimate D2E/DX2 ! ! D1014 D(24,8,12,30) 165.7517 estimate D2E/DX2 ! ! D1015 D(29,8,12,1) 128.8084 estimate D2E/DX2 ! ! D1016 D(29,8,12,5) 65.4169 estimate D2E/DX2 ! ! D1017 D(29,8,12,15) -165.7519 estimate D2E/DX2 ! ! D1018 D(29,8,12,30) -0.0001 estimate D2E/DX2 ! ! D1019 D(1,12,27,28) 30.7711 estimate D2E/DX2 ! ! D1020 D(5,12,27,28) -30.7209 estimate D2E/DX2 ! ! D1021 D(15,12,27,28) 94.0497 estimate D2E/DX2 ! ! D1022 D(30,12,27,28) -93.9652 estimate D2E/DX2 ! ! D1023 D(24,8,13,1) 72.0332 estimate D2E/DX2 ! ! D1024 D(24,8,13,2) -144.036 estimate D2E/DX2 ! ! D1025 D(24,8,13,5) 143.936 estimate D2E/DX2 ! ! D1026 D(24,8,13,9) -72.0295 estimate D2E/DX2 ! ! D1027 D(24,8,13,11) -0.019 estimate D2E/DX2 ! ! D1028 D(26,8,13,1) -0.0317 estimate D2E/DX2 ! ! D1029 D(26,8,13,2) 143.899 estimate D2E/DX2 ! ! D1030 D(26,8,13,5) 71.8711 estimate D2E/DX2 ! ! D1031 D(26,8,13,9) -144.0944 estimate D2E/DX2 ! ! D1032 D(26,8,13,11) -72.084 estimate D2E/DX2 ! ! D1033 D(27,8,13,1) 144.0548 estimate D2E/DX2 ! ! D1034 D(27,8,13,2) -72.0144 estimate D2E/DX2 ! ! D1035 D(27,8,13,5) -144.0424 estimate D2E/DX2 ! ! D1036 D(27,8,13,9) -0.0079 estimate D2E/DX2 ! ! D1037 D(27,8,13,11) 72.0026 estimate D2E/DX2 ! ! D1038 D(29,8,13,1) -144.0066 estimate D2E/DX2 ! ! D1039 D(29,8,13,2) -0.0759 estimate D2E/DX2 ! ! D1040 D(29,8,13,5) -72.1038 estimate D2E/DX2 ! ! D1041 D(29,8,13,9) 71.9307 estimate D2E/DX2 ! ! D1042 D(29,8,13,11) 143.9411 estimate D2E/DX2 ! ! D1043 D(32,8,13,1) -72.029 estimate D2E/DX2 ! ! D1044 D(32,8,13,2) 71.9017 estimate D2E/DX2 ! ! D1045 D(32,8,13,5) -0.1262 estimate D2E/DX2 ! ! D1046 D(32,8,13,9) 143.9083 estimate D2E/DX2 ! ! D1047 D(32,8,13,11) -144.0813 estimate D2E/DX2 ! ! D1048 D(4,8,24,25) -62.8131 estimate D2E/DX2 ! ! D1049 D(12,8,24,25) 62.7118 estimate D2E/DX2 ! ! D1050 D(13,8,24,25) -0.0529 estimate D2E/DX2 ! ! D1051 D(29,8,24,25) -134.0458 estimate D2E/DX2 ! ! D1052 D(32,8,24,25) 134.045 estimate D2E/DX2 ! ! D1053 D(6,8,26,15) -62.6693 estimate D2E/DX2 ! ! D1054 D(7,8,26,15) 62.9365 estimate D2E/DX2 ! ! D1055 D(13,8,26,15) 0.1621 estimate D2E/DX2 ! ! D1056 D(27,8,26,15) -134.0221 estimate D2E/DX2 ! ! D1057 D(29,8,26,15) 134.1997 estimate D2E/DX2 ! ! D1058 D(3,8,27,28) 62.8028 estimate D2E/DX2 ! ! D1059 D(7,8,27,28) -62.7672 estimate D2E/DX2 ! ! D1060 D(13,8,27,28) 0.0151 estimate D2E/DX2 ! ! D1061 D(26,8,27,28) 134.2006 estimate D2E/DX2 ! ! D1062 D(32,8,27,28) -133.9885 estimate D2E/DX2 ! ! D1063 D(6,8,29,21) 62.9038 estimate D2E/DX2 ! ! D1064 D(12,8,29,21) -62.6505 estimate D2E/DX2 ! ! D1065 D(13,8,29,21) 0.1238 estimate D2E/DX2 ! ! D1066 D(24,8,29,21) 134.1183 estimate D2E/DX2 ! ! D1067 D(26,8,29,21) -133.9343 estimate D2E/DX2 ! ! D1068 D(3,8,32,30) -62.6135 estimate D2E/DX2 ! ! D1069 D(4,8,32,30) 62.9395 estimate D2E/DX2 ! ! D1070 D(13,8,32,30) 0.1727 estimate D2E/DX2 ! ! D1071 D(24,8,32,30) -133.92 estimate D2E/DX2 ! ! D1072 D(27,8,32,30) 134.1887 estimate D2E/DX2 ! ! D1073 D(4,9,10,1) -63.3854 estimate D2E/DX2 ! ! D1074 D(4,9,10,5) 0.0018 estimate D2E/DX2 ! ! D1075 D(4,9,10,18) -128.8084 estimate D2E/DX2 ! ! D1076 D(4,9,10,19) 65.4397 estimate D2E/DX2 ! ! D1077 D(6,9,10,1) 0.006 estimate D2E/DX2 ! ! D1078 D(6,9,10,5) 63.3933 estimate D2E/DX2 ! ! D1079 D(6,9,10,18) -65.4169 estimate D2E/DX2 ! ! D1080 D(6,9,10,19) 128.8312 estimate D2E/DX2 ! ! D1081 D(22,9,10,1) -128.8251 estimate D2E/DX2 ! ! D1082 D(22,9,10,5) -65.4379 estimate D2E/DX2 ! ! D1083 D(22,9,10,18) 165.7519 estimate D2E/DX2 ! ! D1084 D(22,9,10,19) 0.0001 estimate D2E/DX2 ! ! D1085 D(31,9,10,1) 65.4231 estimate D2E/DX2 ! ! D1086 D(31,9,10,5) 128.8103 estimate D2E/DX2 ! ! D1087 D(31,9,10,18) 0.0001 estimate D2E/DX2 ! ! D1088 D(31,9,10,19) -165.7517 estimate D2E/DX2 ! ! D1089 D(2,9,11,1) -0.0006 estimate D2E/DX2 ! ! D1090 D(2,9,11,3) -63.4366 estimate D2E/DX2 ! ! D1091 D(2,9,11,18) 65.3426 estimate D2E/DX2 ! ! D1092 D(2,9,11,25) -128.7734 estimate D2E/DX2 ! ! D1093 D(4,9,11,1) 63.4876 estimate D2E/DX2 ! ! D1094 D(4,9,11,3) 0.0517 estimate D2E/DX2 ! ! D1095 D(4,9,11,18) 128.8309 estimate D2E/DX2 ! ! D1096 D(4,9,11,25) -65.2851 estimate D2E/DX2 ! ! D1097 D(23,9,11,1) -65.5068 estimate D2E/DX2 ! ! D1098 D(23,9,11,3) -128.9428 estimate D2E/DX2 ! ! D1099 D(23,9,11,18) -0.1636 estimate D2E/DX2 ! ! D1100 D(23,9,11,25) 165.7204 estimate D2E/DX2 ! ! D1101 D(28,9,11,1) 128.9025 estimate D2E/DX2 ! ! D1102 D(28,9,11,3) 65.4666 estimate D2E/DX2 ! ! D1103 D(28,9,11,18) -165.7543 estimate D2E/DX2 ! ! D1104 D(28,9,11,25) 0.1298 estimate D2E/DX2 ! ! D1105 D(22,9,13,1) 143.9255 estimate D2E/DX2 ! ! D1106 D(22,9,13,3) -144.0378 estimate D2E/DX2 ! ! D1107 D(22,9,13,5) 72.0178 estimate D2E/DX2 ! ! D1108 D(22,9,13,7) -0.0332 estimate D2E/DX2 ! ! D1109 D(22,9,13,8) -72.0357 estimate D2E/DX2 ! ! D1110 D(23,9,13,1) 71.8638 estimate D2E/DX2 ! ! D1111 D(23,9,13,3) 143.9005 estimate D2E/DX2 ! ! D1112 D(23,9,13,5) -0.044 estimate D2E/DX2 ! ! D1113 D(23,9,13,7) -72.095 estimate D2E/DX2 ! ! D1114 D(23,9,13,8) -144.0974 estimate D2E/DX2 ! ! D1115 D(28,9,13,1) -144.0433 estimate D2E/DX2 ! ! D1116 D(28,9,13,3) -72.0066 estimate D2E/DX2 ! ! D1117 D(28,9,13,5) 144.049 estimate D2E/DX2 ! ! D1118 D(28,9,13,7) 71.998 estimate D2E/DX2 ! ! D1119 D(28,9,13,8) -0.0045 estimate D2E/DX2 ! ! D1120 D(31,9,13,1) -72.1 estimate D2E/DX2 ! ! D1121 D(31,9,13,3) -0.0633 estimate D2E/DX2 ! ! D1122 D(31,9,13,5) -144.0078 estimate D2E/DX2 ! ! D1123 D(31,9,13,7) 143.9412 estimate D2E/DX2 ! ! D1124 D(31,9,13,8) 71.9387 estimate D2E/DX2 ! ! D1125 D(33,9,13,1) -0.1277 estimate D2E/DX2 ! ! D1126 D(33,9,13,3) 71.909 estimate D2E/DX2 ! ! D1127 D(33,9,13,5) -72.0355 estimate D2E/DX2 ! ! D1128 D(33,9,13,7) -144.0865 estimate D2E/DX2 ! ! D1129 D(33,9,13,8) 143.911 estimate D2E/DX2 ! ! D1130 D(6,9,22,21) -62.8043 estimate D2E/DX2 ! ! D1131 D(10,9,22,21) 62.7158 estimate D2E/DX2 ! ! D1132 D(13,9,22,21) -0.0436 estimate D2E/DX2 ! ! D1133 D(31,9,22,21) -134.0458 estimate D2E/DX2 ! ! D1134 D(33,9,22,21) 134.0405 estimate D2E/DX2 ! ! D1135 D(4,9,23,19) -62.6698 estimate D2E/DX2 ! ! D1136 D(11,9,23,19) 62.9299 estimate D2E/DX2 ! ! D1137 D(13,9,23,19) 0.1641 estimate D2E/DX2 ! ! D1138 D(28,9,23,19) -134.0263 estimate D2E/DX2 ! ! D1139 D(31,9,23,19) 134.1868 estimate D2E/DX2 ! ! D1140 D(2,9,28,27) 62.8002 estimate D2E/DX2 ! ! D1141 D(11,9,28,27) -62.7666 estimate D2E/DX2 ! ! D1142 D(13,9,28,27) 0.0133 estimate D2E/DX2 ! ! D1143 D(23,9,28,27) 134.2014 estimate D2E/DX2 ! ! D1144 D(33,9,28,27) -133.9873 estimate D2E/DX2 ! ! D1145 D(4,9,31,25) 62.8986 estimate D2E/DX2 ! ! D1146 D(10,9,31,25) -62.6537 estimate D2E/DX2 ! ! D1147 D(13,9,31,25) 0.1149 estimate D2E/DX2 ! ! D1148 D(22,9,31,25) 134.1189 estimate D2E/DX2 ! ! D1149 D(23,9,31,25) -133.9269 estimate D2E/DX2 ! ! D1150 D(2,9,33,18) -62.6066 estimate D2E/DX2 ! ! D1151 D(6,9,33,18) 62.9358 estimate D2E/DX2 ! ! D1152 D(13,9,33,18) 0.1728 estimate D2E/DX2 ! ! D1153 D(22,9,33,18) -133.9076 estimate D2E/DX2 ! ! D1154 D(28,9,33,18) 134.1893 estimate D2E/DX2 ! ! D1155 D(2,10,11,3) 63.4196 estimate D2E/DX2 ! ! D1156 D(2,10,11,6) -0.0114 estimate D2E/DX2 ! ! D1157 D(2,10,11,14) 128.7649 estimate D2E/DX2 ! ! D1158 D(2,10,11,31) -65.3469 estimate D2E/DX2 ! ! D1159 D(5,10,11,3) -0.0633 estimate D2E/DX2 ! ! D1160 D(5,10,11,6) -63.4943 estimate D2E/DX2 ! ! D1161 D(5,10,11,14) 65.2821 estimate D2E/DX2 ! ! D1162 D(5,10,11,31) -128.8297 estimate D2E/DX2 ! ! D1163 D(16,10,11,3) -65.4763 estimate D2E/DX2 ! ! D1164 D(16,10,11,6) -128.9073 estimate D2E/DX2 ! ! D1165 D(16,10,11,14) -0.131 estimate D2E/DX2 ! ! D1166 D(16,10,11,31) 165.7573 estimate D2E/DX2 ! ! D1167 D(23,10,11,3) 128.9354 estimate D2E/DX2 ! ! D1168 D(23,10,11,6) 65.5044 estimate D2E/DX2 ! ! D1169 D(23,10,11,14) -165.7193 estimate D2E/DX2 ! ! D1170 D(23,10,11,31) 0.1689 estimate D2E/DX2 ! ! D1171 D(16,10,13,3) 72.0144 estimate D2E/DX2 ! ! D1172 D(16,10,13,4) -144.0548 estimate D2E/DX2 ! ! D1173 D(16,10,13,6) 144.0424 estimate D2E/DX2 ! ! D1174 D(16,10,13,7) -72.0026 estimate D2E/DX2 ! ! D1175 D(16,10,13,12) 0.0079 estimate D2E/DX2 ! ! D1176 D(18,10,13,3) 0.0759 estimate D2E/DX2 ! ! D1177 D(18,10,13,4) 144.0066 estimate D2E/DX2 ! ! D1178 D(18,10,13,6) 72.1038 estimate D2E/DX2 ! ! D1179 D(18,10,13,7) -143.9411 estimate D2E/DX2 ! ! D1180 D(18,10,13,12) -71.9307 estimate D2E/DX2 ! ! D1181 D(19,10,13,3) 144.036 estimate D2E/DX2 ! ! D1182 D(19,10,13,4) -72.0332 estimate D2E/DX2 ! ! D1183 D(19,10,13,6) -143.936 estimate D2E/DX2 ! ! D1184 D(19,10,13,7) 0.019 estimate D2E/DX2 ! ! D1185 D(19,10,13,12) 72.0295 estimate D2E/DX2 ! ! D1186 D(23,10,13,3) -143.899 estimate D2E/DX2 ! ! D1187 D(23,10,13,4) 0.0317 estimate D2E/DX2 ! ! D1188 D(23,10,13,6) -71.8711 estimate D2E/DX2 ! ! D1189 D(23,10,13,7) 72.084 estimate D2E/DX2 ! ! D1190 D(23,10,13,12) 144.0944 estimate D2E/DX2 ! ! D1191 D(33,10,13,3) -71.9017 estimate D2E/DX2 ! ! D1192 D(33,10,13,4) 72.029 estimate D2E/DX2 ! ! D1193 D(33,10,13,6) 0.1262 estimate D2E/DX2 ! ! D1194 D(33,10,13,7) 144.0813 estimate D2E/DX2 ! ! D1195 D(33,10,13,12) -143.9083 estimate D2E/DX2 ! ! D1196 D(2,10,16,17) -62.8028 estimate D2E/DX2 ! ! D1197 D(11,10,16,17) 62.7672 estimate D2E/DX2 ! ! D1198 D(13,10,16,17) -0.0151 estimate D2E/DX2 ! ! D1199 D(23,10,16,17) -134.2006 estimate D2E/DX2 ! ! D1200 D(33,10,16,17) 133.9885 estimate D2E/DX2 ! ! D1201 D(5,10,18,14) -62.9038 estimate D2E/DX2 ! ! D1202 D(9,10,18,14) 62.6505 estimate D2E/DX2 ! ! D1203 D(13,10,18,14) -0.1238 estimate D2E/DX2 ! ! D1204 D(19,10,18,14) -134.1183 estimate D2E/DX2 ! ! D1205 D(23,10,18,14) 133.9343 estimate D2E/DX2 ! ! D1206 D(1,10,19,20) 62.8131 estimate D2E/DX2 ! ! D1207 D(9,10,19,20) -62.7118 estimate D2E/DX2 ! ! D1208 D(13,10,19,20) 0.0529 estimate D2E/DX2 ! ! D1209 D(18,10,19,20) 134.0458 estimate D2E/DX2 ! ! D1210 D(33,10,19,20) -134.045 estimate D2E/DX2 ! ! D1211 D(5,10,23,22) 62.6693 estimate D2E/DX2 ! ! D1212 D(11,10,23,22) -62.9365 estimate D2E/DX2 ! ! D1213 D(13,10,23,22) -0.1621 estimate D2E/DX2 ! ! D1214 D(16,10,23,22) 134.0221 estimate D2E/DX2 ! ! D1215 D(18,10,23,22) -134.1997 estimate D2E/DX2 ! ! D1216 D(1,10,33,31) -62.9395 estimate D2E/DX2 ! ! D1217 D(2,10,33,31) 62.6135 estimate D2E/DX2 ! ! D1218 D(13,10,33,31) -0.1727 estimate D2E/DX2 ! ! D1219 D(16,10,33,31) -134.1887 estimate D2E/DX2 ! ! D1220 D(19,10,33,31) 133.92 estimate D2E/DX2 ! ! D1221 D(14,11,13,2) -144.1073 estimate D2E/DX2 ! ! D1222 D(14,11,13,4) 143.8884 estimate D2E/DX2 ! ! D1223 D(14,11,13,5) -72.1093 estimate D2E/DX2 ! ! D1224 D(14,11,13,8) 71.8756 estimate D2E/DX2 ! ! D1225 D(14,11,13,12) -0.1037 estimate D2E/DX2 ! ! D1226 D(18,11,13,2) -71.9918 estimate D2E/DX2 ! ! D1227 D(18,11,13,4) -143.9961 estimate D2E/DX2 ! ! D1228 D(18,11,13,5) 0.0062 estimate D2E/DX2 ! ! D1229 D(18,11,13,8) 143.9911 estimate D2E/DX2 ! ! D1230 D(18,11,13,12) 72.0118 estimate D2E/DX2 ! ! D1231 D(25,11,13,2) 144.1084 estimate D2E/DX2 ! ! D1232 D(25,11,13,4) 72.1041 estimate D2E/DX2 ! ! D1233 D(25,11,13,5) -143.8936 estimate D2E/DX2 ! ! D1234 D(25,11,13,8) 0.0913 estimate D2E/DX2 ! ! D1235 D(25,11,13,12) -71.888 estimate D2E/DX2 ! ! D1236 D(31,11,13,2) 72.0019 estimate D2E/DX2 ! ! D1237 D(31,11,13,4) -0.0025 estimate D2E/DX2 ! ! D1238 D(31,11,13,5) 143.9999 estimate D2E/DX2 ! ! D1239 D(31,11,13,8) -72.0153 estimate D2E/DX2 ! ! D1240 D(31,11,13,12) -143.9945 estimate D2E/DX2 ! ! D1241 D(33,11,13,2) 0.008 estimate D2E/DX2 ! ! D1242 D(33,11,13,4) -71.9963 estimate D2E/DX2 ! ! D1243 D(33,11,13,5) 72.006 estimate D2E/DX2 ! ! D1244 D(33,11,13,8) -144.0091 estimate D2E/DX2 ! ! D1245 D(33,11,13,12) 144.0116 estimate D2E/DX2 ! ! D1246 D(6,11,14,15) 62.8432 estimate D2E/DX2 ! ! D1247 D(10,11,14,15) -62.6437 estimate D2E/DX2 ! ! D1248 D(13,11,14,15) 0.1177 estimate D2E/DX2 ! ! D1249 D(31,11,14,15) 133.9707 estimate D2E/DX2 ! ! D1250 D(33,11,14,15) -134.1024 estimate D2E/DX2 ! ! D1251 D(3,11,18,16) 62.7644 estimate D2E/DX2 ! ! D1252 D(9,11,18,16) -62.6914 estimate D2E/DX2 ! ! D1253 D(13,11,18,16) 0.0297 estimate D2E/DX2 ! ! D1254 D(25,11,18,16) 133.911 estimate D2E/DX2 ! ! D1255 D(31,11,18,16) -133.8762 estimate D2E/DX2 ! ! D1256 D(1,11,25,24) -62.838 estimate D2E/DX2 ! ! D1257 D(9,11,25,24) 62.6448 estimate D2E/DX2 ! ! D1258 D(13,11,25,24) -0.1126 estimate D2E/DX2 ! ! D1259 D(18,11,25,24) -133.9752 estimate D2E/DX2 ! ! D1260 D(33,11,25,24) 134.0925 estimate D2E/DX2 ! ! D1261 D(3,11,31,28) -62.7654 estimate D2E/DX2 ! ! D1262 D(10,11,31,28) 62.6859 estimate D2E/DX2 ! ! D1263 D(13,11,31,28) -0.0337 estimate D2E/DX2 ! ! D1264 D(14,11,31,28) -133.9085 estimate D2E/DX2 ! ! D1265 D(18,11,31,28) 133.8738 estimate D2E/DX2 ! ! D1266 D(1,11,33,23) 62.7853 estimate D2E/DX2 ! ! D1267 D(6,11,33,23) -62.7948 estimate D2E/DX2 ! ! D1268 D(13,11,33,23) -0.0057 estimate D2E/DX2 ! ! D1269 D(14,11,33,23) 134.1711 estimate D2E/DX2 ! ! D1270 D(25,11,33,23) -134.1661 estimate D2E/DX2 ! ! D1271 D(15,12,13,2) 144.0378 estimate D2E/DX2 ! ! D1272 D(15,12,13,4) -143.9255 estimate D2E/DX2 ! ! D1273 D(15,12,13,6) -72.0178 estimate D2E/DX2 ! ! D1274 D(15,12,13,10) 72.0357 estimate D2E/DX2 ! ! D1275 D(15,12,13,11) 0.0332 estimate D2E/DX2 ! ! D1276 D(17,12,13,2) 72.0066 estimate D2E/DX2 ! ! D1277 D(17,12,13,4) 144.0433 estimate D2E/DX2 ! ! D1278 D(17,12,13,6) -144.049 estimate D2E/DX2 ! ! D1279 D(17,12,13,10) 0.0045 estimate D2E/DX2 ! ! D1280 D(17,12,13,11) -71.998 estimate D2E/DX2 ! ! D1281 D(26,12,13,2) -143.9005 estimate D2E/DX2 ! ! D1282 D(26,12,13,4) -71.8638 estimate D2E/DX2 ! ! D1283 D(26,12,13,6) 0.044 estimate D2E/DX2 ! ! D1284 D(26,12,13,10) 144.0974 estimate D2E/DX2 ! ! D1285 D(26,12,13,11) 72.095 estimate D2E/DX2 ! ! D1286 D(30,12,13,2) 0.0633 estimate D2E/DX2 ! ! D1287 D(30,12,13,4) 72.1 estimate D2E/DX2 ! ! D1288 D(30,12,13,6) 144.0078 estimate D2E/DX2 ! ! D1289 D(30,12,13,10) -71.9387 estimate D2E/DX2 ! ! D1290 D(30,12,13,11) -143.9412 estimate D2E/DX2 ! ! D1291 D(32,12,13,2) -71.909 estimate D2E/DX2 ! ! D1292 D(32,12,13,4) 0.1277 estimate D2E/DX2 ! ! D1293 D(32,12,13,6) 72.0355 estimate D2E/DX2 ! ! D1294 D(32,12,13,10) -143.911 estimate D2E/DX2 ! ! D1295 D(32,12,13,11) 144.0865 estimate D2E/DX2 ! ! D1296 D(5,12,15,14) 62.8043 estimate D2E/DX2 ! ! D1297 D(8,12,15,14) -62.7158 estimate D2E/DX2 ! ! D1298 D(13,12,15,14) 0.0436 estimate D2E/DX2 ! ! D1299 D(30,12,15,14) 134.0458 estimate D2E/DX2 ! ! D1300 D(32,12,15,14) -134.0405 estimate D2E/DX2 ! ! D1301 D(3,12,17,16) -62.8002 estimate D2E/DX2 ! ! D1302 D(7,12,17,16) 62.7666 estimate D2E/DX2 ! ! D1303 D(13,12,17,16) -0.0133 estimate D2E/DX2 ! ! D1304 D(26,12,17,16) -134.2014 estimate D2E/DX2 ! ! D1305 D(32,12,17,16) 133.9873 estimate D2E/DX2 ! ! D1306 D(1,12,26,24) 62.6698 estimate D2E/DX2 ! ! D1307 D(7,12,26,24) -62.9299 estimate D2E/DX2 ! ! D1308 D(13,12,26,24) -0.1641 estimate D2E/DX2 ! ! D1309 D(17,12,26,24) 134.0263 estimate D2E/DX2 ! ! D1310 D(30,12,26,24) -134.1868 estimate D2E/DX2 ! ! D1311 D(1,12,30,20) -62.8986 estimate D2E/DX2 ! ! D1312 D(8,12,30,20) 62.6537 estimate D2E/DX2 ! ! D1313 D(13,12,30,20) -0.1149 estimate D2E/DX2 ! ! D1314 D(15,12,30,20) -134.1189 estimate D2E/DX2 ! ! D1315 D(26,12,30,20) 133.9269 estimate D2E/DX2 ! ! D1316 D(3,12,32,29) 62.6066 estimate D2E/DX2 ! ! D1317 D(5,12,32,29) -62.9358 estimate D2E/DX2 ! ! D1318 D(13,12,32,29) -0.1728 estimate D2E/DX2 ! ! D1319 D(15,12,32,29) 133.9076 estimate D2E/DX2 ! ! D1320 D(17,12,32,29) -134.1893 estimate D2E/DX2 ! ! D1321 D(11,14,15,12) -0.0973 estimate D2E/DX2 ! ! D1322 D(11,14,15,17) 58.1856 estimate D2E/DX2 ! ! D1323 D(11,14,15,26) -58.3043 estimate D2E/DX2 ! ! D1324 D(18,14,15,12) -58.3007 estimate D2E/DX2 ! ! D1325 D(18,14,15,17) -0.0177 estimate D2E/DX2 ! ! D1326 D(18,14,15,26) -116.5076 estimate D2E/DX2 ! ! D1327 D(25,14,15,12) 58.3008 estimate D2E/DX2 ! ! D1328 D(25,14,15,17) 116.5838 estimate D2E/DX2 ! ! D1329 D(25,14,15,26) 0.0939 estimate D2E/DX2 ! ! D1330 D(3,14,18,10) 0.131 estimate D2E/DX2 ! ! D1331 D(3,14,18,16) -58.2674 estimate D2E/DX2 ! ! D1332 D(3,14,18,33) 58.5238 estimate D2E/DX2 ! ! D1333 D(15,14,18,10) 58.4148 estimate D2E/DX2 ! ! D1334 D(15,14,18,16) 0.0165 estimate D2E/DX2 ! ! D1335 D(15,14,18,33) 116.8077 estimate D2E/DX2 ! ! D1336 D(25,14,18,10) -58.1844 estimate D2E/DX2 ! ! D1337 D(25,14,18,16) -116.5828 estimate D2E/DX2 ! ! D1338 D(25,14,18,33) 0.2084 estimate D2E/DX2 ! ! D1339 D(1,14,25,6) -0.0037 estimate D2E/DX2 ! ! D1340 D(1,14,25,24) 58.303 estimate D2E/DX2 ! ! D1341 D(1,14,25,31) -58.1865 estimate D2E/DX2 ! ! D1342 D(15,14,25,6) -58.3094 estimate D2E/DX2 ! ! D1343 D(15,14,25,24) -0.0027 estimate D2E/DX2 ! ! D1344 D(15,14,25,31) -116.4922 estimate D2E/DX2 ! ! D1345 D(18,14,25,6) 58.1817 estimate D2E/DX2 ! ! D1346 D(18,14,25,24) 116.4883 estimate D2E/DX2 ! ! D1347 D(18,14,25,31) -0.0012 estimate D2E/DX2 ! ! D1348 D(3,15,17,5) 0.075 estimate D2E/DX2 ! ! D1349 D(3,15,17,16) 58.2566 estimate D2E/DX2 ! ! D1350 D(3,15,17,30) -58.1896 estimate D2E/DX2 ! ! D1351 D(14,15,17,5) -58.1693 estimate D2E/DX2 ! ! D1352 D(14,15,17,16) 0.0122 estimate D2E/DX2 ! ! D1353 D(14,15,17,30) -116.4339 estimate D2E/DX2 ! ! D1354 D(26,15,17,5) 58.4034 estimate D2E/DX2 ! ! D1355 D(26,15,17,16) 116.585 estimate D2E/DX2 ! ! D1356 D(26,15,17,30) 0.1388 estimate D2E/DX2 ! ! D1357 D(1,15,26,8) -0.229 estimate D2E/DX2 ! ! D1358 D(1,15,26,24) -58.5272 estimate D2E/DX2 ! ! D1359 D(1,15,26,32) 58.1694 estimate D2E/DX2 ! ! D1360 D(14,15,26,8) 58.1493 estimate D2E/DX2 ! ! D1361 D(14,15,26,24) -0.1489 estimate D2E/DX2 ! ! D1362 D(14,15,26,32) 116.5477 estimate D2E/DX2 ! ! D1363 D(17,15,26,8) -58.4672 estimate D2E/DX2 ! ! D1364 D(17,15,26,24) -116.7654 estimate D2E/DX2 ! ! D1365 D(17,15,26,32) -0.0688 estimate D2E/DX2 ! ! D1366 D(10,16,17,12) 0.0171 estimate D2E/DX2 ! ! D1367 D(10,16,17,15) -58.2337 estimate D2E/DX2 ! ! D1368 D(10,16,17,30) 58.2499 estimate D2E/DX2 ! ! D1369 D(18,16,17,12) 58.2487 estimate D2E/DX2 ! ! D1370 D(18,16,17,15) -0.002 estimate D2E/DX2 ! ! D1371 D(18,16,17,30) 116.4815 estimate D2E/DX2 ! ! D1372 D(19,16,17,12) -58.2359 estimate D2E/DX2 ! ! D1373 D(19,16,17,15) -116.4866 estimate D2E/DX2 ! ! D1374 D(19,16,17,30) -0.0031 estimate D2E/DX2 ! ! D1375 D(5,16,18,11) -0.0522 estimate D2E/DX2 ! ! D1376 D(5,16,18,14) 58.2194 estimate D2E/DX2 ! ! D1377 D(5,16,18,33) -58.4005 estimate D2E/DX2 ! ! D1378 D(17,16,18,11) -58.2805 estimate D2E/DX2 ! ! D1379 D(17,16,18,14) -0.009 estimate D2E/DX2 ! ! D1380 D(17,16,18,33) -116.6289 estimate D2E/DX2 ! ! D1381 D(19,16,18,11) 58.1969 estimate D2E/DX2 ! ! D1382 D(19,16,18,14) 116.4684 estimate D2E/DX2 ! ! D1383 D(19,16,18,33) -0.1515 estimate D2E/DX2 ! ! D1384 D(1,16,19,2) 0.0759 estimate D2E/DX2 ! ! D1385 D(1,16,19,20) -58.166 estimate D2E/DX2 ! ! D1386 D(1,16,19,23) 58.4051 estimate D2E/DX2 ! ! D1387 D(17,16,19,2) 58.2546 estimate D2E/DX2 ! ! D1388 D(17,16,19,20) 0.0127 estimate D2E/DX2 ! ! D1389 D(17,16,19,23) 116.5837 estimate D2E/DX2 ! ! D1390 D(18,16,19,2) -58.1946 estimate D2E/DX2 ! ! D1391 D(18,16,19,20) -116.4365 estimate D2E/DX2 ! ! D1392 D(18,16,19,23) 0.1346 estimate D2E/DX2 ! ! D1393 D(1,17,30,7) -0.0553 estimate D2E/DX2 ! ! D1394 D(1,17,30,20) 58.2193 estimate D2E/DX2 ! ! D1395 D(1,17,30,32) -58.4028 estimate D2E/DX2 ! ! D1396 D(15,17,30,7) 58.1913 estimate D2E/DX2 ! ! D1397 D(15,17,30,20) 116.4659 estimate D2E/DX2 ! ! D1398 D(15,17,30,32) -0.1562 estimate D2E/DX2 ! ! D1399 D(16,17,30,7) -58.2822 estimate D2E/DX2 ! ! D1400 D(16,17,30,20) -0.0077 estimate D2E/DX2 ! ! D1401 D(16,17,30,32) -116.6297 estimate D2E/DX2 ! ! D1402 D(1,18,33,9) -0.1643 estimate D2E/DX2 ! ! D1403 D(1,18,33,23) -58.3188 estimate D2E/DX2 ! ! D1404 D(1,18,33,31) 58.0037 estimate D2E/DX2 ! ! D1405 D(14,18,33,9) -58.5042 estimate D2E/DX2 ! ! D1406 D(14,18,33,23) -116.6587 estimate D2E/DX2 ! ! D1407 D(14,18,33,31) -0.3362 estimate D2E/DX2 ! ! D1408 D(16,18,33,9) 58.2646 estimate D2E/DX2 ! ! D1409 D(16,18,33,23) 0.1101 estimate D2E/DX2 ! ! D1410 D(16,18,33,31) 116.4327 estimate D2E/DX2 ! ! D1411 D(10,19,20,7) -0.0999 estimate D2E/DX2 ! ! D1412 D(10,19,20,21) 58.2927 estimate D2E/DX2 ! ! D1413 D(10,19,20,30) -58.3068 estimate D2E/DX2 ! ! D1414 D(16,19,20,7) 58.1895 estimate D2E/DX2 ! ! D1415 D(16,19,20,21) 116.5821 estimate D2E/DX2 ! ! D1416 D(16,19,20,30) -0.0174 estimate D2E/DX2 ! ! D1417 D(23,19,20,7) -58.3031 estimate D2E/DX2 ! ! D1418 D(23,19,20,21) 0.0895 estimate D2E/DX2 ! ! D1419 D(23,19,20,30) -116.51 estimate D2E/DX2 ! ! D1420 D(5,19,23,9) -0.2217 estimate D2E/DX2 ! ! D1421 D(5,19,23,22) -58.5189 estimate D2E/DX2 ! ! D1422 D(5,19,23,33) 58.1784 estimate D2E/DX2 ! ! D1423 D(16,19,23,9) -58.4668 estimate D2E/DX2 ! ! D1424 D(16,19,23,22) -116.764 estimate D2E/DX2 ! ! D1425 D(16,19,23,33) -0.0667 estimate D2E/DX2 ! ! D1426 D(20,19,23,9) 58.15 estimate D2E/DX2 ! ! D1427 D(20,19,23,22) -0.1472 estimate D2E/DX2 ! ! D1428 D(20,19,23,33) 116.5501 estimate D2E/DX2 ! ! D1429 D(5,20,21,4) 0.0037 estimate D2E/DX2 ! ! D1430 D(5,20,21,22) 58.3094 estimate D2E/DX2 ! ! D1431 D(5,20,21,29) -58.1817 estimate D2E/DX2 ! ! D1432 D(19,20,21,4) -58.303 estimate D2E/DX2 ! ! D1433 D(19,20,21,22) 0.0027 estimate D2E/DX2 ! ! D1434 D(19,20,21,29) -116.4883 estimate D2E/DX2 ! ! D1435 D(30,20,21,4) 58.1865 estimate D2E/DX2 ! ! D1436 D(30,20,21,22) 116.4922 estimate D2E/DX2 ! ! D1437 D(30,20,21,29) 0.0012 estimate D2E/DX2 ! ! D1438 D(2,20,30,12) 0.1276 estimate D2E/DX2 ! ! D1439 D(2,20,30,17) -58.2657 estimate D2E/DX2 ! ! D1440 D(2,20,30,32) 58.5241 estimate D2E/DX2 ! ! D1441 D(19,20,30,12) 58.4088 estimate D2E/DX2 ! ! D1442 D(19,20,30,17) 0.0155 estimate D2E/DX2 ! ! D1443 D(19,20,30,32) 116.8053 estimate D2E/DX2 ! ! D1444 D(21,20,30,12) -58.19 estimate D2E/DX2 ! ! D1445 D(21,20,30,17) -116.5833 estimate D2E/DX2 ! ! D1446 D(21,20,30,32) 0.2065 estimate D2E/DX2 ! ! D1447 D(7,21,22,9) 0.0973 estimate D2E/DX2 ! ! D1448 D(7,21,22,23) 58.3043 estimate D2E/DX2 ! ! D1449 D(7,21,22,28) -58.1856 estimate D2E/DX2 ! ! D1450 D(20,21,22,9) -58.3008 estimate D2E/DX2 ! ! D1451 D(20,21,22,23) -0.0939 estimate D2E/DX2 ! ! D1452 D(20,21,22,28) -116.5838 estimate D2E/DX2 ! ! D1453 D(29,21,22,9) 58.3007 estimate D2E/DX2 ! ! D1454 D(29,21,22,23) 116.5076 estimate D2E/DX2 ! ! D1455 D(29,21,22,28) 0.0177 estimate D2E/DX2 ! ! D1456 D(2,21,29,8) -0.131 estimate D2E/DX2 ! ! D1457 D(2,21,29,27) 58.2674 estimate D2E/DX2 ! ! D1458 D(2,21,29,32) -58.5238 estimate D2E/DX2 ! ! D1459 D(20,21,29,8) 58.1844 estimate D2E/DX2 ! ! D1460 D(20,21,29,27) 116.5828 estimate D2E/DX2 ! ! D1461 D(20,21,29,32) -0.2084 estimate D2E/DX2 ! ! D1462 D(22,21,29,8) -58.4148 estimate D2E/DX2 ! ! D1463 D(22,21,29,27) -0.0165 estimate D2E/DX2 ! ! D1464 D(22,21,29,32) -116.8077 estimate D2E/DX2 ! ! D1465 D(4,22,23,10) 0.229 estimate D2E/DX2 ! ! D1466 D(4,22,23,19) 58.5272 estimate D2E/DX2 ! ! D1467 D(4,22,23,33) -58.1694 estimate D2E/DX2 ! ! D1468 D(21,22,23,10) -58.1493 estimate D2E/DX2 ! ! D1469 D(21,22,23,19) 0.1489 estimate D2E/DX2 ! ! D1470 D(21,22,23,33) -116.5477 estimate D2E/DX2 ! ! D1471 D(28,22,23,10) 58.4672 estimate D2E/DX2 ! ! D1472 D(28,22,23,19) 116.7654 estimate D2E/DX2 ! ! D1473 D(28,22,23,33) 0.0688 estimate D2E/DX2 ! ! D1474 D(2,22,28,6) -0.075 estimate D2E/DX2 ! ! D1475 D(2,22,28,27) -58.2566 estimate D2E/DX2 ! ! D1476 D(2,22,28,31) 58.1896 estimate D2E/DX2 ! ! D1477 D(21,22,28,6) 58.1693 estimate D2E/DX2 ! ! D1478 D(21,22,28,27) -0.0122 estimate D2E/DX2 ! ! D1479 D(21,22,28,31) 116.4339 estimate D2E/DX2 ! ! D1480 D(23,22,28,6) -58.4034 estimate D2E/DX2 ! ! D1481 D(23,22,28,27) -116.585 estimate D2E/DX2 ! ! D1482 D(23,22,28,31) -0.1388 estimate D2E/DX2 ! ! D1483 D(2,23,33,11) 0.0022 estimate D2E/DX2 ! ! D1484 D(2,23,33,18) 58.2357 estimate D2E/DX2 ! ! D1485 D(2,23,33,31) -58.237 estimate D2E/DX2 ! ! D1486 D(19,23,33,11) -58.2601 estimate D2E/DX2 ! ! D1487 D(19,23,33,18) -0.0267 estimate D2E/DX2 ! ! D1488 D(19,23,33,31) -116.4993 estimate D2E/DX2 ! ! D1489 D(22,23,33,11) 58.2666 estimate D2E/DX2 ! ! D1490 D(22,23,33,18) 116.5001 estimate D2E/DX2 ! ! D1491 D(22,23,33,31) 0.0274 estimate D2E/DX2 ! ! D1492 D(8,24,25,11) 0.0999 estimate D2E/DX2 ! ! D1493 D(8,24,25,14) -58.2927 estimate D2E/DX2 ! ! D1494 D(8,24,25,31) 58.3068 estimate D2E/DX2 ! ! D1495 D(26,24,25,11) 58.3031 estimate D2E/DX2 ! ! D1496 D(26,24,25,14) -0.0895 estimate D2E/DX2 ! ! D1497 D(26,24,25,31) 116.51 estimate D2E/DX2 ! ! D1498 D(27,24,25,11) -58.1895 estimate D2E/DX2 ! ! D1499 D(27,24,25,14) -116.5821 estimate D2E/DX2 ! ! D1500 D(27,24,25,31) 0.0174 estimate D2E/DX2 ! ! D1501 D(6,24,26,12) 0.2217 estimate D2E/DX2 ! ! D1502 D(6,24,26,15) 58.5189 estimate D2E/DX2 ! ! D1503 D(6,24,26,32) -58.1784 estimate D2E/DX2 ! ! D1504 D(25,24,26,12) -58.15 estimate D2E/DX2 ! ! D1505 D(25,24,26,15) 0.1472 estimate D2E/DX2 ! ! D1506 D(25,24,26,32) -116.5501 estimate D2E/DX2 ! ! D1507 D(27,24,26,12) 58.4668 estimate D2E/DX2 ! ! D1508 D(27,24,26,15) 116.764 estimate D2E/DX2 ! ! D1509 D(27,24,26,32) 0.0667 estimate D2E/DX2 ! ! D1510 D(3,24,27,4) -0.0759 estimate D2E/DX2 ! ! D1511 D(3,24,27,28) -58.2546 estimate D2E/DX2 ! ! D1512 D(3,24,27,29) 58.1946 estimate D2E/DX2 ! ! D1513 D(25,24,27,4) 58.166 estimate D2E/DX2 ! ! D1514 D(25,24,27,28) -0.0127 estimate D2E/DX2 ! ! D1515 D(25,24,27,29) 116.4365 estimate D2E/DX2 ! ! D1516 D(26,24,27,4) -58.4051 estimate D2E/DX2 ! ! D1517 D(26,24,27,28) -116.5837 estimate D2E/DX2 ! ! D1518 D(26,24,27,29) -0.1346 estimate D2E/DX2 ! ! D1519 D(3,25,31,9) -0.1276 estimate D2E/DX2 ! ! D1520 D(3,25,31,28) 58.2657 estimate D2E/DX2 ! ! D1521 D(3,25,31,33) -58.5241 estimate D2E/DX2 ! ! D1522 D(14,25,31,9) 58.19 estimate D2E/DX2 ! ! D1523 D(14,25,31,28) 116.5833 estimate D2E/DX2 ! ! D1524 D(14,25,31,33) -0.2065 estimate D2E/DX2 ! ! D1525 D(24,25,31,9) -58.4088 estimate D2E/DX2 ! ! D1526 D(24,25,31,28) -0.0155 estimate D2E/DX2 ! ! D1527 D(24,25,31,33) -116.8053 estimate D2E/DX2 ! ! D1528 D(3,26,32,7) -0.0022 estimate D2E/DX2 ! ! D1529 D(3,26,32,29) -58.2357 estimate D2E/DX2 ! ! D1530 D(3,26,32,30) 58.237 estimate D2E/DX2 ! ! D1531 D(15,26,32,7) -58.2666 estimate D2E/DX2 ! ! D1532 D(15,26,32,29) -116.5001 estimate D2E/DX2 ! ! D1533 D(15,26,32,30) -0.0274 estimate D2E/DX2 ! ! D1534 D(24,26,32,7) 58.2601 estimate D2E/DX2 ! ! D1535 D(24,26,32,29) 0.0267 estimate D2E/DX2 ! ! D1536 D(24,26,32,30) 116.4993 estimate D2E/DX2 ! ! D1537 D(8,27,28,9) -0.0171 estimate D2E/DX2 ! ! D1538 D(8,27,28,22) 58.2337 estimate D2E/DX2 ! ! D1539 D(8,27,28,31) -58.2499 estimate D2E/DX2 ! ! D1540 D(24,27,28,9) 58.2359 estimate D2E/DX2 ! ! D1541 D(24,27,28,22) 116.4866 estimate D2E/DX2 ! ! D1542 D(24,27,28,31) 0.0031 estimate D2E/DX2 ! ! D1543 D(29,27,28,9) -58.2487 estimate D2E/DX2 ! ! D1544 D(29,27,28,22) 0.002 estimate D2E/DX2 ! ! D1545 D(29,27,28,31) -116.4815 estimate D2E/DX2 ! ! D1546 D(6,27,29,7) 0.0522 estimate D2E/DX2 ! ! D1547 D(6,27,29,21) -58.2194 estimate D2E/DX2 ! ! D1548 D(6,27,29,32) 58.4005 estimate D2E/DX2 ! ! D1549 D(24,27,29,7) -58.1969 estimate D2E/DX2 ! ! D1550 D(24,27,29,21) -116.4684 estimate D2E/DX2 ! ! D1551 D(24,27,29,32) 0.1515 estimate D2E/DX2 ! ! D1552 D(28,27,29,7) 58.2805 estimate D2E/DX2 ! ! D1553 D(28,27,29,21) 0.009 estimate D2E/DX2 ! ! D1554 D(28,27,29,32) 116.6289 estimate D2E/DX2 ! ! D1555 D(4,28,31,11) 0.0553 estimate D2E/DX2 ! ! D1556 D(4,28,31,25) -58.2193 estimate D2E/DX2 ! ! D1557 D(4,28,31,33) 58.4028 estimate D2E/DX2 ! ! D1558 D(22,28,31,11) -58.1913 estimate D2E/DX2 ! ! D1559 D(22,28,31,25) -116.4659 estimate D2E/DX2 ! ! D1560 D(22,28,31,33) 0.1562 estimate D2E/DX2 ! ! D1561 D(27,28,31,11) 58.2822 estimate D2E/DX2 ! ! D1562 D(27,28,31,25) 0.0077 estimate D2E/DX2 ! ! D1563 D(27,28,31,33) 116.6297 estimate D2E/DX2 ! ! D1564 D(4,29,32,12) 0.1643 estimate D2E/DX2 ! ! D1565 D(4,29,32,26) 58.3188 estimate D2E/DX2 ! ! D1566 D(4,29,32,30) -58.0037 estimate D2E/DX2 ! ! D1567 D(21,29,32,12) 58.5042 estimate D2E/DX2 ! ! D1568 D(21,29,32,26) 116.6587 estimate D2E/DX2 ! ! D1569 D(21,29,32,30) 0.3362 estimate D2E/DX2 ! ! D1570 D(27,29,32,12) -58.2646 estimate D2E/DX2 ! ! D1571 D(27,29,32,26) -0.1101 estimate D2E/DX2 ! ! D1572 D(27,29,32,30) -116.4327 estimate D2E/DX2 ! ! D1573 D(5,30,32,8) -0.1654 estimate D2E/DX2 ! ! D1574 D(5,30,32,26) -58.3182 estimate D2E/DX2 ! ! D1575 D(5,30,32,29) 58.0019 estimate D2E/DX2 ! ! D1576 D(17,30,32,8) 58.2663 estimate D2E/DX2 ! ! D1577 D(17,30,32,26) 0.1135 estimate D2E/DX2 ! ! D1578 D(17,30,32,29) 116.4335 estimate D2E/DX2 ! ! D1579 D(20,30,32,8) -58.5027 estimate D2E/DX2 ! ! D1580 D(20,30,32,26) -116.6554 estimate D2E/DX2 ! ! D1581 D(20,30,32,29) -0.3354 estimate D2E/DX2 ! ! D1582 D(6,31,33,10) 0.1654 estimate D2E/DX2 ! ! D1583 D(6,31,33,18) -58.0019 estimate D2E/DX2 ! ! D1584 D(6,31,33,23) 58.3182 estimate D2E/DX2 ! ! D1585 D(25,31,33,10) 58.5027 estimate D2E/DX2 ! ! D1586 D(25,31,33,18) 0.3354 estimate D2E/DX2 ! ! D1587 D(25,31,33,23) 116.6554 estimate D2E/DX2 ! ! D1588 D(28,31,33,10) -58.2663 estimate D2E/DX2 ! ! D1589 D(28,31,33,18) -116.4335 estimate D2E/DX2 ! ! D1590 D(28,31,33,23) -0.1135 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= 198 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.238209 1.290310 -0.491901 2 29 0 0.000090 -2.582840 -0.492088 3 29 0 -0.000090 2.582840 0.492088 4 29 0 -2.238209 -1.290310 0.491901 5 29 0 2.238038 -1.290393 0.492083 6 29 0 -2.238038 1.290393 -0.492083 7 29 0 -0.000110 -1.595164 2.089743 8 29 0 -1.381599 0.798916 2.088885 9 29 0 -1.381840 -0.798946 -2.088844 10 29 0 1.381599 -0.798916 -2.088885 11 29 0 0.000110 1.595164 -2.089743 12 29 0 1.381840 0.798946 2.088844 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.575996 3.865321 -1.474526 15 50 0 2.554752 3.302301 1.474845 16 50 0 4.137506 -0.565624 -1.478009 17 50 0 4.137543 0.565601 1.478035 18 50 0 2.556913 1.471860 -3.297748 19 50 0 2.554847 -3.302175 -1.474941 20 50 0 1.576048 -3.865340 1.474506 21 50 0 -1.575996 -3.865321 1.474526 22 50 0 -2.554752 -3.302301 -1.474845 23 50 0 -0.000006 -2.948524 -3.301957 24 50 0 -2.554847 3.302175 1.474941 25 50 0 -1.576048 3.865340 -1.474506 26 50 0 0.000006 2.948524 3.301957 27 50 0 -4.137506 0.565624 1.478009 28 50 0 -4.137543 -0.565601 -1.478035 29 50 0 -2.556913 -1.471860 3.297748 30 50 0 2.556916 -1.471946 3.297753 31 50 0 -2.556916 1.471946 -3.297753 32 50 0 0.000068 -0.002579 4.430714 33 50 0 -0.000068 0.002579 -4.430714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.473306 0.000000 3 Cu 2.765656 5.258598 0.000000 4 Cu 5.259827 2.765656 4.473306 0.000000 5 Cu 2.761929 2.765397 4.473382 4.476247 0.000000 6 Cu 4.476247 4.473382 2.765397 2.761929 5.259686 7 Cu 4.472239 2.764300 4.473055 2.766789 2.766715 8 Cu 4.472688 4.472892 2.764184 2.765683 4.474009 9 Cu 4.474368 2.764351 4.472910 2.763160 4.472831 10 Cu 2.765683 2.764184 4.472892 4.472688 2.763410 11 Cu 2.766789 4.473055 2.764300 4.472239 4.472202 12 Cu 2.763160 4.472910 2.764351 4.474368 2.765512 13 Sn 2.629914 2.629299 2.629299 2.629914 2.629843 14 Sn 2.834565 6.710249 2.827786 6.707870 5.557629 15 Sn 2.831324 6.710440 2.830310 6.710494 4.707331 16 Sn 2.832707 4.707378 5.560019 6.712336 2.830995 17 Sn 2.830781 5.559909 4.707584 6.713202 2.832832 18 Sn 2.829719 5.554247 4.704827 6.707027 4.700483 19 Sn 4.707180 2.830234 6.710463 5.557828 2.831399 20 Sn 5.557512 2.827710 6.710319 4.705831 2.834385 21 Sn 6.707870 2.827786 6.710249 2.834565 4.705561 22 Sn 6.710494 2.830310 6.710440 2.831324 5.557645 23 Sn 5.556414 2.833565 6.707516 4.706653 4.706695 24 Sn 5.557828 6.710463 2.830234 4.707180 6.710398 25 Sn 4.705831 6.710319 2.827710 5.557512 6.707929 26 Sn 4.706653 6.707516 2.833565 5.556414 5.556311 27 Sn 6.712336 5.560019 4.707378 2.832707 6.713003 28 Sn 6.713202 4.707584 5.559909 2.830781 6.712281 29 Sn 6.707027 4.704827 5.554247 2.829719 5.558439 30 Sn 4.700331 4.704715 5.554397 5.558689 2.829563 31 Sn 5.558689 5.554397 4.704715 4.700331 6.707083 32 Sn 5.559944 5.558033 4.711387 4.709818 4.709542 33 Sn 4.709818 4.711387 5.558033 5.559944 5.560110 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.472202 0.000000 8 Cu 2.763410 2.764079 0.000000 9 Cu 2.765512 4.472553 4.472872 0.000000 10 Cu 4.474009 4.472590 5.257575 2.763439 0.000000 11 Cu 2.766715 5.257975 4.472590 2.764335 2.764079 12 Cu 4.472831 2.764335 2.763439 5.257781 4.472872 13 Sn 2.629843 2.628987 2.628787 2.628891 2.628787 14 Sn 4.705561 6.708578 5.554107 5.557119 4.708538 15 Sn 5.557645 5.557930 4.705193 6.709461 5.558457 16 Sn 6.713003 5.559557 6.711574 5.557944 2.832423 17 Sn 6.712281 4.707788 5.557743 6.711796 4.709570 18 Sn 5.558439 6.705972 6.706754 4.704443 2.828274 19 Sn 6.710398 4.706237 6.709352 4.705373 2.831915 20 Sn 6.707929 2.831341 5.557016 5.554218 4.705159 21 Sn 5.557629 2.831170 4.708538 4.705099 5.554107 22 Sn 4.707331 4.706039 5.558457 2.831873 4.705193 23 Sn 5.556311 5.558958 6.709194 2.828744 2.828638 24 Sn 2.831399 5.557751 2.831915 5.558390 6.709352 25 Sn 2.834385 6.708543 4.705159 4.708576 5.557016 26 Sn 4.706695 4.702612 2.828638 6.709230 6.709194 27 Sn 2.830995 4.707576 2.832423 4.709372 6.711574 28 Sn 2.832832 5.559442 4.709570 2.832214 5.557743 29 Sn 4.700483 2.830498 2.828274 5.554186 6.706754 30 Sn 6.707083 2.830698 4.704262 6.706874 5.554296 31 Sn 2.829563 6.705933 5.554296 2.828288 4.704262 32 Sn 5.560110 2.831338 2.834707 6.711818 6.711777 33 Sn 4.709542 6.713356 6.711777 2.834800 2.834707 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.472553 0.000000 13 Sn 2.628987 2.628891 0.000000 14 Sn 2.831170 4.705099 4.427042 0.000000 15 Sn 4.706039 2.831873 4.427992 3.158124 0.000000 16 Sn 4.707576 4.709372 4.429830 5.118068 5.117157 17 Sn 5.559442 2.832214 4.429871 5.115397 3.161450 18 Sn 2.830498 5.554186 4.424852 3.164647 5.111571 19 Sn 5.557751 5.558390 4.427985 7.234027 7.233280 20 Sn 6.708543 4.708576 4.427070 8.274050 7.234151 21 Sn 6.708578 5.557119 4.427042 8.854083 8.272719 22 Sn 5.557930 6.709461 4.427992 8.272719 8.855985 23 Sn 4.702612 6.709230 4.426818 7.228539 8.271483 24 Sn 4.706237 4.705373 4.427985 5.106893 5.109599 25 Sn 2.831341 5.554218 4.427070 3.152044 5.106779 26 Sn 5.558958 2.828744 4.426818 5.112636 3.160731 27 Sn 5.559557 5.557944 4.429830 7.228386 7.230196 28 Sn 4.707788 6.711796 4.429871 7.230326 8.274478 29 Sn 6.705972 4.704443 4.424852 8.266864 7.228050 30 Sn 6.705933 2.828288 4.424886 7.226567 5.110424 31 Sn 2.830698 6.706874 4.424886 5.112080 7.228903 32 Sn 6.713356 2.834800 4.430715 7.232984 5.117207 33 Sn 2.831338 6.711818 4.430715 5.113101 7.231245 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.165101 0.000000 18 Sn 3.156116 5.111536 0.000000 19 Sn 3.161255 5.117097 5.110190 0.000000 20 Sn 5.115324 5.118057 7.226493 3.158234 0.000000 21 Sn 7.228386 7.230326 8.266864 5.106893 3.152044 22 Sn 7.230196 8.274478 7.228050 5.109599 5.106779 23 Sn 5.111165 7.233029 5.106628 3.160748 5.112641 24 Sn 8.274501 7.230279 7.229018 8.855971 8.272700 25 Sn 7.230363 7.228478 5.112174 8.272700 8.854140 26 Sn 7.232995 5.111186 7.230105 8.271469 7.228570 27 Sn 8.859661 8.275049 8.273111 8.274501 7.230363 28 Sn 8.275049 8.859741 7.230376 7.230279 7.228478 29 Sn 8.273111 7.230376 8.849705 7.229018 5.112174 30 Sn 5.111515 3.156161 7.222647 5.111590 3.164596 31 Sn 7.230384 8.273173 5.113829 7.228070 8.266950 32 Sn 7.235221 5.114669 8.272880 7.231251 5.113101 33 Sn 5.114767 7.235339 3.159201 5.117185 7.233019 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.158124 0.000000 23 Sn 5.112636 3.160731 0.000000 24 Sn 7.234027 7.233280 8.271469 0.000000 25 Sn 8.274050 7.234151 7.228570 3.158234 0.000000 26 Sn 7.228539 8.271483 8.853635 3.160748 5.112641 27 Sn 5.118068 5.117157 7.232995 3.161255 5.115324 28 Sn 5.115397 3.161450 5.111186 5.117097 5.118057 29 Sn 3.164647 5.111571 7.230105 5.110190 7.226493 30 Sn 5.112080 7.228903 7.230097 7.228070 8.266950 31 Sn 7.226567 5.110424 5.106698 5.111590 3.164596 32 Sn 5.113101 7.231245 8.274829 5.117185 7.233019 33 Sn 7.232984 5.117207 3.159605 7.231251 5.113101 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.111165 0.000000 28 Sn 7.233029 3.165101 0.000000 29 Sn 5.106628 3.156116 5.111536 0.000000 30 Sn 5.106698 7.230384 8.273173 5.113829 0.000000 31 Sn 7.230097 5.111515 3.156161 7.222647 8.849773 32 Sn 3.159605 5.114767 7.235339 3.159201 3.159131 33 Sn 8.274829 7.235221 5.114669 8.272880 8.272943 31 32 33 31 Sn 0.000000 32 Sn 8.272943 0.000000 33 Sn 3.159131 8.861430 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.238209 1.290310 -0.491901 2 29 0 0.000090 -2.582840 -0.492088 3 29 0 -0.000090 2.582840 0.492088 4 29 0 -2.238209 -1.290310 0.491901 5 29 0 2.238038 -1.290393 0.492083 6 29 0 -2.238038 1.290393 -0.492083 7 29 0 -0.000110 -1.595164 2.089743 8 29 0 -1.381599 0.798916 2.088885 9 29 0 -1.381840 -0.798946 -2.088844 10 29 0 1.381599 -0.798916 -2.088885 11 29 0 0.000110 1.595164 -2.089743 12 29 0 1.381840 0.798946 2.088844 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.575996 3.865321 -1.474526 15 50 0 2.554752 3.302301 1.474845 16 50 0 4.137506 -0.565624 -1.478009 17 50 0 4.137543 0.565601 1.478035 18 50 0 2.556913 1.471860 -3.297748 19 50 0 2.554847 -3.302175 -1.474941 20 50 0 1.576048 -3.865340 1.474506 21 50 0 -1.575996 -3.865321 1.474526 22 50 0 -2.554752 -3.302301 -1.474845 23 50 0 -0.000006 -2.948524 -3.301957 24 50 0 -2.554847 3.302175 1.474941 25 50 0 -1.576048 3.865340 -1.474506 26 50 0 0.000006 2.948524 3.301957 27 50 0 -4.137506 0.565624 1.478009 28 50 0 -4.137543 -0.565601 -1.478035 29 50 0 -2.556913 -1.471860 3.297748 30 50 0 2.556916 -1.471946 3.297753 31 50 0 -2.556916 1.471946 -3.297753 32 50 0 0.000068 -0.002579 4.430714 33 50 0 -0.000068 0.002579 -4.430714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147382 0.0147337 0.0147314 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 29 No pseudopotential on this center. 2 29 No pseudopotential on this center. 3 29 No pseudopotential on this center. 4 29 No pseudopotential on this center. 5 29 No pseudopotential on this center. 6 29 No pseudopotential on this center. 7 29 No pseudopotential on this center. 8 29 No pseudopotential on this center. 9 29 No pseudopotential on this center. 10 29 No pseudopotential on this center. 11 29 No pseudopotential on this center. 12 29 No pseudopotential on this center. 13 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 14 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 15 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 16 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 17 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 18 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 19 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 20 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 21 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 22 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 23 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 24 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 25 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 26 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 27 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 28 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 29 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 30 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 31 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 32 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 33 50 22 F and up 2 12.2823480 -12.57633300 0.00000000 2 12.2721500 -16.59594400 0.00000000 S - F 2 17.4204140 279.98868200 0.00000000 2 7.6311550 62.37781000 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 P - F 2 16.1310240 66.16252300 0.00000000 2 15.6280770 132.17439600 0.00000000 2 7.3256080 16.33941700 0.00000000 2 6.9425190 32.48895900 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 D - F 2 15.5149760 36.38744100 0.00000000 2 15.1881600 54.50784100 0.00000000 2 5.4560240 8.69682300 0.00000000 2 5.3631050 12.84020800 0.00000000 2 12.2823480 12.57633300 0.00000000 2 12.2721500 16.59594400 0.00000000 ====================================================================================================== There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 37923.5759475007 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107959 LenP2D= 265909. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.19D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ExpMin= 3.88D-02 ExpMax= 3.78D+05 ExpMxC= 3.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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 50. 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 (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) Virtual (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 44282892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3289 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3119 742. EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.33395 SCF Done: E(RCAM-B3LYP) = -24190.2591234 A.U. after 27 cycles NFock= 27 Conv=0.46D-09 -V/T= 2.1311 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) 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0.05275 0.05282 Alpha virt. eigenvalues -- 0.05288 0.05295 0.05310 0.05608 0.05614 Alpha virt. eigenvalues -- 0.05620 0.05906 0.05910 0.05917 0.05924 Alpha virt. eigenvalues -- 0.07832 0.07835 0.07853 0.07854 0.07861 Alpha virt. eigenvalues -- 0.07874 0.07922 0.08466 0.09991 0.09993 Alpha virt. eigenvalues -- 0.09996 0.10004 0.10010 0.12028 0.12037 Alpha virt. eigenvalues -- 0.12039 0.12047 0.12049 0.12443 0.12449 Alpha virt. eigenvalues -- 0.12452 0.12551 0.12556 0.12564 0.13186 Alpha virt. eigenvalues -- 0.13190 0.13192 0.13206 0.14491 0.14509 Alpha virt. eigenvalues -- 0.14522 0.14524 0.14544 0.15888 0.16134 Alpha virt. eigenvalues -- 0.16139 0.16142 0.16144 0.16148 0.16852 Alpha virt. eigenvalues -- 0.16886 0.16893 0.18162 0.18164 0.18168 Alpha virt. eigenvalues -- 0.18174 0.18379 0.18393 0.18407 0.18771 Alpha virt. eigenvalues -- 0.18790 0.18794 0.19725 0.19733 0.19737 Alpha virt. eigenvalues -- 0.20979 0.20982 0.20984 0.21191 0.21195 Alpha virt. eigenvalues -- 0.21197 0.21202 0.21344 0.21354 0.21371 Alpha virt. eigenvalues -- 0.21371 0.21388 0.22737 0.22748 0.22748 Alpha virt. eigenvalues -- 0.22759 0.22771 0.23296 0.23300 0.23301 Alpha virt. eigenvalues -- 0.23306 0.23313 0.23423 0.23427 0.23449 Alpha virt. eigenvalues -- 0.25274 0.25278 0.25278 0.25616 0.26320 Alpha virt. eigenvalues -- 0.26325 0.26329 0.26341 0.28329 0.28339 Alpha virt. eigenvalues -- 0.28348 0.28350 0.28362 0.29064 0.29067 Alpha virt. eigenvalues -- 0.29074 0.29083 0.29086 0.29634 0.29637 Alpha virt. eigenvalues -- 0.29642 0.31295 0.31302 0.31312 0.31570 Alpha virt. eigenvalues -- 0.31593 0.31611 0.31630 0.32683 0.32892 Alpha virt. eigenvalues -- 0.32915 0.32916 0.32920 0.35238 0.35254 Alpha virt. eigenvalues -- 0.35259 0.35264 0.35271 0.35903 0.35918 Alpha virt. eigenvalues -- 0.35932 0.35955 0.35956 0.36515 0.36534 Alpha virt. eigenvalues -- 0.36540 0.37240 0.37247 0.37247 0.39544 Alpha virt. eigenvalues -- 0.39545 0.39561 0.39562 0.39570 0.39571 Alpha virt. eigenvalues -- 0.39571 0.39584 0.39590 0.41019 0.41036 Alpha virt. eigenvalues -- 0.41060 0.41074 0.41081 0.41369 0.41373 Alpha virt. eigenvalues -- 0.41381 0.43238 0.43241 0.43249 0.43404 Alpha virt. eigenvalues -- 0.43408 0.43434 0.44648 0.44661 0.44674 Alpha virt. eigenvalues -- 0.44675 0.45238 0.45250 0.45258 0.46884 Alpha virt. eigenvalues -- 0.46887 0.46893 0.46907 0.46910 0.48180 Alpha virt. eigenvalues -- 0.48182 0.48190 0.48197 0.48733 0.48752 Alpha virt. eigenvalues -- 0.48754 0.48988 0.48995 0.49006 0.49015 Alpha virt. eigenvalues -- 0.49468 0.50738 0.50752 0.50754 0.50764 Alpha virt. eigenvalues -- 0.50780 0.53082 0.53088 0.53109 0.53890 Alpha virt. eigenvalues -- 0.53902 0.53908 0.53909 0.53915 0.54149 Alpha virt. eigenvalues -- 0.54156 0.54162 0.54213 0.54214 0.54224 Alpha virt. eigenvalues -- 0.54238 0.55205 0.55218 0.55243 0.55800 Alpha virt. eigenvalues -- 0.55807 0.55807 0.55837 0.56351 0.56352 Alpha virt. eigenvalues -- 0.56367 0.56483 0.56492 0.56506 0.56511 Alpha virt. eigenvalues -- 0.56523 0.57479 0.57483 0.57500 0.57503 Alpha virt. eigenvalues -- 0.57518 0.58150 0.58163 0.58172 0.58545 Alpha virt. eigenvalues -- 0.58547 0.58552 0.58556 0.58562 0.58569 Alpha virt. eigenvalues -- 0.58569 0.58569 0.58577 0.59428 0.59442 Alpha virt. eigenvalues -- 0.59443 0.60174 0.60194 0.60195 0.60205 Alpha virt. eigenvalues -- 0.60224 0.61039 0.61898 0.61910 0.61919 Alpha virt. eigenvalues -- 0.61924 0.63297 0.63299 0.63305 0.63310 Alpha virt. eigenvalues -- 0.63316 0.63505 0.63708 0.63708 0.63719 Alpha virt. eigenvalues -- 0.64083 0.64095 0.64099 0.64680 0.64693 Alpha virt. eigenvalues -- 0.64705 0.64716 0.64746 0.66860 0.66880 Alpha virt. eigenvalues -- 0.66880 0.66889 0.66890 0.68023 0.68040 Alpha virt. eigenvalues -- 0.68043 0.68065 0.68765 0.68784 0.68787 Alpha virt. eigenvalues -- 0.68794 0.68800 0.70200 0.70212 0.70220 Alpha virt. eigenvalues -- 0.70416 0.70428 0.70432 0.71524 0.71529 Alpha virt. eigenvalues -- 0.71531 0.72234 0.72237 0.72245 0.72509 Alpha virt. eigenvalues -- 0.72537 0.72554 0.72576 0.73618 0.73636 Alpha virt. eigenvalues -- 0.73636 0.73639 0.73651 0.78062 0.78069 Alpha virt. eigenvalues -- 0.78092 0.78450 0.78450 0.78469 0.78471 Alpha virt. eigenvalues -- 0.78472 0.78482 0.78492 0.78671 0.78678 Alpha virt. eigenvalues -- 0.78689 0.78722 0.78728 0.79836 0.79847 Alpha virt. eigenvalues -- 0.79861 0.80292 0.80293 0.80329 0.80343 Alpha virt. eigenvalues -- 0.86098 0.86159 0.86162 0.86181 0.87109 Alpha virt. eigenvalues -- 0.88572 0.88609 0.88634 0.88662 0.89474 Alpha virt. eigenvalues -- 0.89513 0.89537 0.89826 0.89833 0.89853 Alpha virt. eigenvalues -- 0.90108 0.90111 0.90115 0.90143 0.90153 Alpha virt. eigenvalues -- 0.91640 0.91681 0.91712 0.91725 0.91766 Alpha virt. eigenvalues -- 0.96822 0.96836 0.96854 0.96881 0.96894 Alpha virt. eigenvalues -- 0.96911 0.96937 0.96958 0.96979 0.97848 Alpha virt. eigenvalues -- 0.97861 0.97926 0.97952 0.98427 0.99124 Alpha virt. eigenvalues -- 0.99128 0.99143 0.99282 0.99362 0.99394 Alpha virt. eigenvalues -- 0.99422 1.00637 1.00651 1.00673 1.00679 Alpha virt. eigenvalues -- 1.00681 1.03859 1.03869 1.03894 1.04677 Alpha virt. eigenvalues -- 1.04690 1.04697 1.05769 1.05772 1.05884 Alpha virt. eigenvalues -- 1.05886 1.05910 1.05911 1.05926 1.05957 Alpha virt. eigenvalues -- 1.05976 1.06008 1.06522 1.06537 1.06552 Alpha virt. eigenvalues -- 1.06572 1.06632 1.07022 1.07035 1.07075 Alpha virt. eigenvalues -- 1.07077 1.07092 1.07111 1.07137 1.07154 Alpha virt. eigenvalues -- 1.07289 1.07314 1.07318 1.07376 1.07853 Alpha virt. eigenvalues -- 1.07913 1.07915 1.07932 1.09951 1.09967 Alpha virt. eigenvalues -- 1.09981 1.10001 1.12169 1.12177 1.12201 Alpha virt. eigenvalues -- 1.12201 1.12219 1.12397 1.12408 1.12414 Alpha virt. eigenvalues -- 1.13969 1.14013 1.14047 1.14785 1.14820 Alpha virt. eigenvalues -- 1.14829 1.15598 1.15606 1.15630 1.15634 Alpha virt. eigenvalues -- 1.15653 1.15946 1.15973 1.16004 1.16554 Alpha virt. eigenvalues -- 1.16976 1.16991 1.17015 1.19514 1.19528 Alpha virt. eigenvalues -- 1.19555 1.20477 1.21399 1.21404 1.21417 Alpha virt. eigenvalues -- 1.21423 1.21442 1.21481 1.21487 1.21500 Alpha virt. eigenvalues -- 1.21554 1.24729 1.24766 1.24778 1.26099 Alpha virt. eigenvalues -- 1.26105 1.26150 1.27910 1.27918 1.27920 Alpha virt. eigenvalues -- 1.27944 1.27952 1.28180 1.28207 1.28246 Alpha virt. eigenvalues -- 1.28267 1.28287 1.29726 1.29747 1.29788 Alpha virt. eigenvalues -- 1.30475 1.30475 1.30482 1.30491 1.32899 Alpha virt. eigenvalues -- 1.32926 1.32981 1.33001 1.35149 1.35189 Alpha virt. eigenvalues -- 1.35195 1.35197 1.35237 1.35356 1.35428 Alpha virt. eigenvalues -- 1.35452 1.36098 1.36151 1.36167 1.36201 Alpha virt. eigenvalues -- 1.36591 1.36596 1.36647 1.36708 1.36727 Alpha virt. eigenvalues -- 1.37620 1.37652 1.37661 1.37754 1.38719 Alpha virt. eigenvalues -- 1.38726 1.38751 1.38772 1.38774 1.38795 Alpha virt. eigenvalues -- 1.38802 1.38808 1.38984 1.39049 1.39100 Alpha virt. eigenvalues -- 1.39284 1.39287 1.39290 1.39292 1.39302 Alpha virt. eigenvalues -- 1.39394 1.39453 1.39461 1.41740 1.41823 Alpha virt. eigenvalues -- 1.41833 1.41852 1.41870 1.41889 1.41900 Alpha virt. eigenvalues -- 1.42264 1.42268 1.42356 1.42374 1.42376 Alpha virt. eigenvalues -- 1.42448 1.42688 1.42705 1.42718 1.42729 Alpha virt. eigenvalues -- 1.42747 1.43052 1.43060 1.43093 1.43110 Alpha virt. eigenvalues -- 1.43457 1.43493 1.43501 1.43511 1.43533 Alpha virt. eigenvalues -- 1.43938 1.43977 1.43978 1.44407 1.44415 Alpha virt. eigenvalues -- 1.44432 1.44445 1.44631 1.44641 1.44653 Alpha virt. eigenvalues -- 1.44674 1.44686 1.45396 1.45412 1.45445 Alpha virt. eigenvalues -- 1.45491 1.45557 1.45573 1.45576 1.47205 Alpha virt. eigenvalues -- 1.47227 1.47245 1.47633 1.47662 1.47705 Alpha virt. eigenvalues -- 1.47724 1.48694 1.48697 1.48722 1.49051 Alpha virt. eigenvalues -- 1.50416 1.50445 1.50487 1.50505 1.50506 Alpha virt. eigenvalues -- 1.50522 1.50541 1.50543 1.50552 1.50568 Alpha virt. eigenvalues -- 1.51413 1.51422 1.51426 1.51428 1.51435 Alpha virt. eigenvalues -- 1.52097 1.52103 1.52119 1.52135 1.52812 Alpha virt. eigenvalues -- 1.52833 1.52842 1.52851 1.52855 1.54552 Alpha virt. eigenvalues -- 1.54575 1.54581 1.55851 1.55883 1.55896 Alpha virt. eigenvalues -- 1.56057 1.56077 1.56079 1.58284 1.58330 Alpha virt. eigenvalues -- 1.58358 1.58372 1.59820 1.59870 1.59888 Alpha virt. eigenvalues -- 1.60496 1.60554 1.60563 1.60584 1.60600 Alpha virt. eigenvalues -- 1.61593 1.61627 1.61633 1.61651 1.61703 Alpha virt. eigenvalues -- 1.61725 1.61743 1.63064 1.63065 1.63102 Alpha virt. eigenvalues -- 1.63126 1.63158 1.63609 1.63612 1.63625 Alpha virt. eigenvalues -- 1.64264 1.64290 1.64291 1.64327 1.64343 Alpha virt. eigenvalues -- 1.64753 1.68082 1.68117 1.68118 1.68123 Alpha virt. eigenvalues -- 1.68363 1.68368 1.68379 1.68392 1.68815 Alpha virt. eigenvalues -- 1.68845 1.68851 1.68859 1.68870 1.68890 Alpha virt. eigenvalues -- 1.69361 1.69396 1.69405 1.69425 1.69432 Alpha virt. eigenvalues -- 1.70579 1.70589 1.70609 1.70636 1.70654 Alpha virt. eigenvalues -- 1.71006 1.71037 1.71057 1.73305 1.73324 Alpha virt. eigenvalues -- 1.73368 1.85225 1.85270 1.85318 1.85347 Alpha virt. eigenvalues -- 1.89674 1.89718 1.89751 1.89788 1.89814 Alpha virt. eigenvalues -- 1.90269 1.90290 1.90294 1.92536 1.92579 Alpha virt. eigenvalues -- 1.92595 1.92640 1.92673 1.97778 1.97823 Alpha virt. eigenvalues -- 1.97863 1.97888 1.99754 1.99798 1.99892 Alpha virt. eigenvalues -- 2.09628 2.09675 2.09679 2.12048 2.12056 Alpha virt. eigenvalues -- 2.12086 2.12105 2.12157 2.14889 2.43990 Alpha virt. eigenvalues -- 2.44010 2.44010 2.44016 2.45531 2.45538 Alpha virt. eigenvalues -- 2.45541 2.48789 2.49013 2.49024 2.49035 Alpha virt. eigenvalues -- 2.49061 2.51695 2.51722 2.51738 2.53924 Alpha virt. eigenvalues -- 2.53935 2.53958 2.53966 2.54022 2.54404 Alpha virt. eigenvalues -- 2.54443 2.54445 2.54451 2.54464 2.54474 Alpha virt. eigenvalues -- 2.54492 2.55219 2.55225 2.55242 2.55268 Alpha virt. eigenvalues -- 2.57257 2.57259 2.57264 2.57295 2.57352 Alpha virt. eigenvalues -- 2.57493 2.60027 2.60057 2.60070 2.60103 Alpha virt. eigenvalues -- 2.60110 2.60556 2.60564 2.60610 2.60620 Alpha virt. eigenvalues -- 2.61960 2.61980 2.61997 2.63458 2.63479 Alpha virt. eigenvalues -- 2.63488 2.63564 2.63586 2.63593 2.63613 Alpha virt. eigenvalues -- 2.63618 2.63627 2.63639 2.63651 2.63689 Alpha virt. eigenvalues -- 2.63697 2.63718 2.63728 2.63749 2.65849 Alpha virt. eigenvalues -- 2.65870 2.65935 2.68265 2.68321 2.68347 Alpha virt. eigenvalues -- 2.68372 2.68383 2.68383 2.68412 2.68434 Alpha virt. eigenvalues -- 2.68889 2.68895 2.68913 2.68914 2.68946 Alpha virt. eigenvalues -- 2.69594 2.69650 2.69670 2.69673 2.69677 Alpha virt. eigenvalues -- 2.69686 2.69696 2.70625 2.70640 2.70681 Alpha virt. eigenvalues -- 2.70702 2.70715 2.72099 2.72113 2.72126 Alpha virt. eigenvalues -- 2.72149 2.72152 2.73072 2.73122 2.73128 Alpha virt. eigenvalues -- 2.73866 2.75170 2.75174 2.75203 2.75218 Alpha virt. eigenvalues -- 2.75235 2.75273 2.75325 2.75337 2.75383 Alpha virt. eigenvalues -- 2.77629 2.77663 2.77681 2.78281 2.78306 Alpha virt. eigenvalues -- 2.78320 2.79665 2.79697 2.79704 2.79741 Alpha virt. eigenvalues -- 2.79750 2.81656 2.81678 2.81695 2.81946 Alpha virt. eigenvalues -- 2.85025 2.85038 2.85056 2.85072 2.85128 Alpha virt. eigenvalues -- 2.88468 2.88504 2.88519 2.88566 2.89071 Alpha virt. eigenvalues -- 2.89084 2.89095 2.89923 2.89972 2.89977 Alpha virt. eigenvalues -- 2.91137 2.91143 2.91170 2.91204 2.92024 Alpha virt. eigenvalues -- 2.92070 2.92114 3.00976 3.00995 3.01034 Alpha virt. eigenvalues -- 3.06106 3.06120 3.06176 3.06181 3.06195 Alpha virt. eigenvalues -- 3.13578 3.13581 3.13620 3.13625 3.13676 Alpha virt. eigenvalues -- 3.15696 3.15740 3.15769 3.15794 3.21225 Alpha virt. eigenvalues -- 3.21234 3.21320 3.21326 3.25476 3.25534 Alpha virt. eigenvalues -- 3.25562 3.30303 3.30315 3.30361 3.30409 Alpha virt. eigenvalues -- 3.30445 3.46652 3.46668 3.46676 3.51314 Alpha virt. eigenvalues -- 3.51410 3.51436 3.52580 3.52593 3.52609 Alpha virt. eigenvalues -- 3.52613 3.52632 3.54580 3.54615 3.54655 Alpha virt. eigenvalues -- 3.54724 3.54745 3.54764 3.54803 3.59929 Alpha virt. eigenvalues -- 3.60875 3.60911 3.60939 3.61326 3.61349 Alpha virt. eigenvalues -- 3.61401 3.61412 3.77451 4.04053 4.04064 Alpha virt. eigenvalues -- 4.04092 4.04093 4.04137 4.09121 4.09127 Alpha virt. eigenvalues -- 4.09153 4.09160 4.10895 4.10903 4.10947 Alpha virt. eigenvalues -- 4.10951 4.10953 4.13664 4.13672 4.13745 Alpha virt. eigenvalues -- 4.13746 4.16030 4.16051 4.16107 4.16135 Alpha virt. eigenvalues -- 4.16165 4.17573 4.17620 4.17719 4.28745 Alpha virt. eigenvalues -- 4.28761 4.28805 4.30337 4.30352 4.30371 Alpha virt. eigenvalues -- 4.30398 4.30418 4.31160 4.31177 4.31241 Alpha virt. eigenvalues -- 4.35949 4.35955 4.35972 4.36000 4.36774 Alpha virt. eigenvalues -- 4.36804 4.36824 4.41140 4.41143 4.41181 Alpha virt. eigenvalues -- 4.41232 4.41267 4.45586 4.45615 4.45634 Alpha virt. eigenvalues -- 4.45639 4.46630 4.46652 4.46677 4.46704 Alpha virt. eigenvalues -- 4.46709 4.49922 4.49944 4.49954 4.52568 Alpha virt. eigenvalues -- 4.55297 4.55352 4.55423 4.63657 4.63669 Alpha virt. eigenvalues -- 4.63715 4.70984 5.19985 5.20036 5.20165 Alpha virt. eigenvalues -- 5.94201 5.94201 5.94204 5.94206 5.94206 Alpha virt. eigenvalues -- 5.94501 5.94504 5.94505 5.94507 5.94542 Alpha virt. eigenvalues -- 5.94545 5.94547 5.94751 5.94754 5.94756 Alpha virt. eigenvalues -- 5.95325 5.95334 5.95338 5.95343 5.95738 Alpha virt. eigenvalues -- 5.95739 5.95742 5.95744 5.95804 5.95805 Alpha virt. eigenvalues -- 5.95806 5.95808 5.95812 5.95972 5.95972 Alpha virt. eigenvalues -- 5.95974 5.96118 5.96123 5.96124 5.96125 Alpha virt. eigenvalues -- 5.96127 5.96409 5.96412 5.96414 5.96417 Alpha virt. eigenvalues -- 5.96422 5.96896 5.96899 5.96912 5.97219 Alpha virt. eigenvalues -- 5.97227 5.97240 5.97250 5.97437 5.97439 Alpha virt. eigenvalues -- 5.97449 5.97784 5.97792 5.97796 5.97797 Alpha virt. eigenvalues -- 5.98702 5.98706 5.98710 5.98711 5.98714 Alpha virt. eigenvalues -- 5.98860 5.98862 5.98864 5.98871 5.98873 Alpha virt. eigenvalues -- 5.98876 5.98880 5.98882 5.99093 5.99095 Alpha virt. eigenvalues -- 5.99102 5.99107 6.01534 6.01546 6.01551 Alpha virt. eigenvalues -- 6.01852 6.01855 6.01862 6.01863 6.01879 Alpha virt. eigenvalues -- 6.03470 6.03487 6.03488 6.09080 36.41414 Alpha virt. eigenvalues -- 36.41434 36.41436 36.41459 36.41468 36.47070 Alpha virt. eigenvalues -- 36.48812 36.48815 36.48824 36.49003 36.49024 Alpha virt. eigenvalues -- 36.49032 36.49074 36.50544 36.50595 36.50607 Alpha virt. eigenvalues -- 36.50675 36.55334 36.55347 36.55366 37.18034 Alpha virt. eigenvalues -- 37.18045 37.18101 37.18628 37.18687 37.18690 Alpha virt. eigenvalues -- 37.18715 37.18734 37.23977 37.23995 37.24051 Alpha virt. eigenvalues -- 37.24054 37.24134 37.25102 37.25118 37.25135 Alpha virt. eigenvalues -- 37.25152 37.25193 37.27936 37.28025 37.28028 Alpha virt. eigenvalues -- 37.28085 37.30505 37.30520 37.30532 37.30550 Alpha virt. eigenvalues -- 37.34748 37.34777 37.34798 37.37720 37.37721 Alpha virt. eigenvalues -- 37.37752 37.41397 37.41432 37.41451 37.41462 Alpha virt. eigenvalues -- 37.41475 37.43303 37.43327 37.43387 37.45883 Alpha virt. eigenvalues -- 37.45886 37.45935 37.47584 37.47585 37.47596 Alpha virt. eigenvalues -- 37.47615 37.47764 37.48353 37.48398 37.48466 Alpha virt. eigenvalues -- 37.48492 37.50066 37.50115 37.50160 37.50217 Alpha virt. eigenvalues -- 37.50225 37.50953 37.51018 37.51018 37.62669 Alpha virt. eigenvalues -- 37.70706 37.70718 37.70738 112.91645 112.91650 Alpha virt. eigenvalues -- 112.91655 112.91658 112.91658 112.92275 112.92281 Alpha virt. eigenvalues -- 112.92283 112.92296 112.92624 112.92630 112.92641 Alpha virt. eigenvalues -- 112.93654 112.93671 112.93674 112.93690 112.95185 Alpha virt. eigenvalues -- 112.96626 112.96632 112.96643 113.30561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 30.940424 -0.041870 0.290649 -0.024721 0.294160 -0.041720 2 Cu -0.041870 30.938749 -0.024300 0.290649 0.290831 -0.041866 3 Cu 0.290649 -0.024300 30.938749 -0.041870 -0.041866 0.290831 4 Cu -0.024721 0.290649 -0.041870 30.940424 -0.041720 0.294160 5 Cu 0.294160 0.290831 -0.041866 -0.041720 30.940708 -0.024729 6 Cu -0.041720 -0.041866 0.290831 0.294160 -0.024729 30.940708 7 Cu -0.041744 0.290316 -0.042002 0.292139 0.292186 -0.041758 8 Cu -0.042042 -0.041705 0.292002 0.290109 -0.041824 0.292488 9 Cu -0.041793 0.291927 -0.041702 0.292681 -0.042036 0.290250 10 Cu 0.290109 0.292002 -0.041705 -0.042042 0.292488 -0.041824 11 Cu 0.292139 -0.042002 0.290316 -0.041744 -0.041758 0.292186 12 Cu 0.292681 -0.041702 0.291927 -0.041793 0.290250 -0.042036 13 Sn -3.120023 -3.114193 -3.114193 -3.120023 -3.120445 -3.120445 14 Sn 0.261581 -0.001972 0.262419 -0.001998 -0.007459 -0.021416 15 Sn 0.261698 -0.001924 0.261746 -0.001976 -0.021196 -0.007345 16 Sn 0.261189 -0.021421 -0.007533 -0.001979 0.262230 -0.001947 17 Sn 0.262276 -0.007528 -0.021418 -0.001947 0.261166 -0.001978 18 Sn 0.262864 -0.007567 -0.021181 -0.002010 -0.021167 -0.007569 19 Sn -0.021184 0.261727 -0.001923 -0.007351 0.261706 -0.001976 20 Sn -0.007460 0.262443 -0.001971 -0.021399 0.261644 -0.001998 21 Sn -0.001998 0.262419 -0.001972 0.261581 -0.021416 -0.007459 22 Sn -0.001976 0.261746 -0.001924 0.261698 -0.007345 -0.021196 23 Sn -0.007435 0.259924 -0.001907 -0.021215 -0.021222 -0.007435 24 Sn -0.007351 -0.001923 0.261727 -0.021184 -0.001976 0.261706 25 Sn -0.021399 -0.001971 0.262443 -0.007460 -0.001998 0.261644 26 Sn -0.021215 -0.001907 0.259924 -0.007435 -0.007435 -0.021222 27 Sn -0.001979 -0.007533 -0.021421 0.261189 -0.001947 0.262230 28 Sn -0.001947 -0.021418 -0.007528 0.262276 -0.001978 0.261166 29 Sn -0.002010 -0.021181 -0.007567 0.262864 -0.007569 -0.021167 30 Sn -0.021181 -0.021192 -0.007565 -0.007559 0.262886 -0.002011 31 Sn -0.007559 -0.007565 -0.021192 -0.021181 -0.002011 0.262886 32 Sn -0.007495 -0.007391 -0.021098 -0.021047 -0.021049 -0.007499 33 Sn -0.021047 -0.021098 -0.007391 -0.007495 -0.007499 -0.021049 7 8 9 10 11 12 1 Cu -0.041744 -0.042042 -0.041793 0.290109 0.292139 0.292681 2 Cu 0.290316 -0.041705 0.291927 0.292002 -0.042002 -0.041702 3 Cu -0.042002 0.292002 -0.041702 -0.041705 0.290316 0.291927 4 Cu 0.292139 0.290109 0.292681 -0.042042 -0.041744 -0.041793 5 Cu 0.292186 -0.041824 -0.042036 0.292488 -0.041758 0.290250 6 Cu -0.041758 0.292488 0.290250 -0.041824 0.292186 -0.042036 7 Cu 30.926790 0.292354 -0.041799 -0.041790 -0.024184 0.292245 8 Cu 0.292354 30.940046 -0.041842 -0.024475 -0.041790 0.292100 9 Cu -0.041799 -0.041842 30.940000 0.292100 0.292245 -0.024470 10 Cu -0.041790 -0.024475 0.292100 30.940046 0.292354 -0.041842 11 Cu -0.024184 -0.041790 0.292245 0.292354 30.926790 -0.041799 12 Cu 0.292245 0.292100 -0.024470 -0.041842 -0.041799 30.940000 13 Sn -3.104678 -3.118955 -3.119038 -3.118955 -3.104678 -3.119038 14 Sn -0.001949 -0.007612 -0.007537 -0.020747 0.262226 -0.021180 15 Sn -0.007523 -0.021438 -0.001937 -0.007535 -0.021398 0.261403 16 Sn -0.007677 -0.001963 -0.007355 0.261322 -0.020764 -0.021156 17 Sn -0.020741 -0.007364 -0.001963 -0.021139 -0.007684 0.261380 18 Sn -0.001904 -0.001967 -0.021484 0.261738 0.260828 -0.007495 19 Sn -0.021392 -0.001937 -0.021431 0.261418 -0.007520 -0.007532 20 Sn 0.262163 -0.007537 -0.007615 -0.021185 -0.001948 -0.020728 21 Sn 0.262226 -0.020747 -0.021180 -0.007612 -0.001949 -0.007537 22 Sn -0.021398 -0.007535 0.261403 -0.021438 -0.007523 -0.001937 23 Sn -0.007382 -0.001947 0.262564 0.262578 -0.021586 -0.001947 24 Sn -0.007520 0.261418 -0.007532 -0.001937 -0.021392 -0.021431 25 Sn -0.001948 -0.021185 -0.020728 -0.007537 0.262163 -0.007615 26 Sn -0.021586 0.262578 -0.001947 -0.001947 -0.007382 0.262564 27 Sn -0.020764 0.261322 -0.021156 -0.001963 -0.007677 -0.007355 28 Sn -0.007684 -0.021139 0.261380 -0.007364 -0.020741 -0.001963 29 Sn 0.260828 0.261738 -0.007495 -0.001967 -0.001904 -0.021484 30 Sn 0.260759 -0.021496 -0.001967 -0.007495 -0.001902 0.261709 31 Sn -0.001902 -0.007495 0.261709 -0.021496 0.260759 -0.001967 32 Sn 0.262690 0.261478 -0.001936 -0.001936 -0.001953 0.261483 33 Sn -0.001953 -0.001936 0.261483 0.261478 0.262690 -0.001936 13 14 15 16 17 18 1 Cu -3.120023 0.261581 0.261698 0.261189 0.262276 0.262864 2 Cu -3.114193 -0.001972 -0.001924 -0.021421 -0.007528 -0.007567 3 Cu -3.114193 0.262419 0.261746 -0.007533 -0.021418 -0.021181 4 Cu -3.120023 -0.001998 -0.001976 -0.001979 -0.001947 -0.002010 5 Cu -3.120445 -0.007459 -0.021196 0.262230 0.261166 -0.021167 6 Cu -3.120445 -0.021416 -0.007345 -0.001947 -0.001978 -0.007569 7 Cu -3.104678 -0.001949 -0.007523 -0.007677 -0.020741 -0.001904 8 Cu -3.118955 -0.007612 -0.021438 -0.001963 -0.007364 -0.001967 9 Cu -3.119038 -0.007537 -0.001937 -0.007355 -0.001963 -0.021484 10 Cu -3.118955 -0.020747 -0.007535 0.261322 -0.021139 0.261738 11 Cu -3.104678 0.262226 -0.021398 -0.020764 -0.007684 0.260828 12 Cu -3.119038 -0.021180 0.261403 -0.021156 0.261380 -0.007495 13 Sn 57.517959 -0.536781 -0.535645 -0.534740 -0.534770 -0.536949 14 Sn -0.536781 22.148595 0.100264 -0.020014 -0.020214 0.099846 15 Sn -0.535645 0.100264 22.149607 -0.019964 0.100377 -0.020086 16 Sn -0.534740 -0.020014 -0.019964 22.147909 0.099894 0.099880 17 Sn -0.534770 -0.020214 0.100377 0.099894 22.147830 -0.020243 18 Sn -0.536949 0.099846 -0.020086 0.099880 -0.020243 22.151557 19 Sn -0.535676 0.004468 0.004464 0.100467 -0.019960 -0.020194 20 Sn -0.536799 -0.001098 0.004467 -0.020216 -0.020006 0.004543 21 Sn -0.536781 -0.001125 -0.001104 0.004499 0.004475 -0.001124 22 Sn -0.535645 -0.001104 -0.001117 0.004505 -0.001097 0.004498 23 Sn -0.536079 0.004502 -0.001103 -0.020108 0.004465 -0.020233 24 Sn -0.535676 -0.020216 -0.020223 -0.001097 0.004503 0.004499 25 Sn -0.536799 0.099677 -0.020218 0.004475 0.004497 -0.020019 26 Sn -0.536079 -0.020129 0.100289 0.004466 -0.020102 0.004501 27 Sn -0.534740 0.004499 0.004505 -0.001110 -0.001102 -0.001099 28 Sn -0.534770 0.004475 -0.001097 -0.001102 -0.001110 0.004487 29 Sn -0.536949 -0.001124 0.004498 -0.001099 0.004487 -0.001136 30 Sn -0.536879 0.004543 -0.020191 -0.020243 0.099838 0.004591 31 Sn -0.536879 -0.020024 0.004501 0.004488 -0.001098 -0.020108 32 Sn -0.533429 0.004462 -0.020138 0.004455 -0.020029 -0.001101 33 Sn -0.533429 -0.019865 0.004483 -0.020028 0.004453 0.099572 19 20 21 22 23 24 1 Cu -0.021184 -0.007460 -0.001998 -0.001976 -0.007435 -0.007351 2 Cu 0.261727 0.262443 0.262419 0.261746 0.259924 -0.001923 3 Cu -0.001923 -0.001971 -0.001972 -0.001924 -0.001907 0.261727 4 Cu -0.007351 -0.021399 0.261581 0.261698 -0.021215 -0.021184 5 Cu 0.261706 0.261644 -0.021416 -0.007345 -0.021222 -0.001976 6 Cu -0.001976 -0.001998 -0.007459 -0.021196 -0.007435 0.261706 7 Cu -0.021392 0.262163 0.262226 -0.021398 -0.007382 -0.007520 8 Cu -0.001937 -0.007537 -0.020747 -0.007535 -0.001947 0.261418 9 Cu -0.021431 -0.007615 -0.021180 0.261403 0.262564 -0.007532 10 Cu 0.261418 -0.021185 -0.007612 -0.021438 0.262578 -0.001937 11 Cu -0.007520 -0.001948 -0.001949 -0.007523 -0.021586 -0.021392 12 Cu -0.007532 -0.020728 -0.007537 -0.001937 -0.001947 -0.021431 13 Sn -0.535676 -0.536799 -0.536781 -0.535645 -0.536079 -0.535676 14 Sn 0.004468 -0.001098 -0.001125 -0.001104 0.004502 -0.020216 15 Sn 0.004464 0.004467 -0.001104 -0.001117 -0.001103 -0.020223 16 Sn 0.100467 -0.020216 0.004499 0.004505 -0.020108 -0.001097 17 Sn -0.019960 -0.020006 0.004475 -0.001097 0.004465 0.004503 18 Sn -0.020194 0.004543 -0.001124 0.004498 -0.020233 0.004499 19 Sn 22.149569 0.100217 -0.020216 -0.020223 0.100264 -0.001117 20 Sn 0.100217 22.148531 0.099677 -0.020218 -0.020124 -0.001104 21 Sn -0.020216 0.099677 22.148595 0.100264 -0.020129 0.004468 22 Sn -0.020223 -0.020218 0.100264 22.149607 0.100289 0.004464 23 Sn 0.100264 -0.020124 -0.020129 0.100289 22.150023 -0.001103 24 Sn -0.001117 -0.001104 0.004468 0.004464 -0.001103 22.149569 25 Sn -0.001104 -0.001124 -0.001098 0.004467 0.004502 0.100217 26 Sn -0.001103 0.004502 0.004502 -0.001103 -0.001119 0.100264 27 Sn -0.001097 0.004475 -0.020014 -0.019964 0.004466 0.100467 28 Sn 0.004503 0.004497 -0.020214 0.100377 -0.020102 -0.019960 29 Sn 0.004499 -0.020019 0.099846 -0.020086 0.004501 -0.020194 30 Sn -0.020084 0.099849 -0.020024 0.004501 0.004501 0.004499 31 Sn 0.004499 -0.001123 0.004543 -0.020191 -0.020238 -0.020084 32 Sn 0.004483 -0.019865 -0.019865 0.004483 -0.001096 -0.020134 33 Sn -0.020134 0.004461 0.004462 -0.020138 0.100226 0.004483 25 26 27 28 29 30 1 Cu -0.021399 -0.021215 -0.001979 -0.001947 -0.002010 -0.021181 2 Cu -0.001971 -0.001907 -0.007533 -0.021418 -0.021181 -0.021192 3 Cu 0.262443 0.259924 -0.021421 -0.007528 -0.007567 -0.007565 4 Cu -0.007460 -0.007435 0.261189 0.262276 0.262864 -0.007559 5 Cu -0.001998 -0.007435 -0.001947 -0.001978 -0.007569 0.262886 6 Cu 0.261644 -0.021222 0.262230 0.261166 -0.021167 -0.002011 7 Cu -0.001948 -0.021586 -0.020764 -0.007684 0.260828 0.260759 8 Cu -0.021185 0.262578 0.261322 -0.021139 0.261738 -0.021496 9 Cu -0.020728 -0.001947 -0.021156 0.261380 -0.007495 -0.001967 10 Cu -0.007537 -0.001947 -0.001963 -0.007364 -0.001967 -0.007495 11 Cu 0.262163 -0.007382 -0.007677 -0.020741 -0.001904 -0.001902 12 Cu -0.007615 0.262564 -0.007355 -0.001963 -0.021484 0.261709 13 Sn -0.536799 -0.536079 -0.534740 -0.534770 -0.536949 -0.536879 14 Sn 0.099677 -0.020129 0.004499 0.004475 -0.001124 0.004543 15 Sn -0.020218 0.100289 0.004505 -0.001097 0.004498 -0.020191 16 Sn 0.004475 0.004466 -0.001110 -0.001102 -0.001099 -0.020243 17 Sn 0.004497 -0.020102 -0.001102 -0.001110 0.004487 0.099838 18 Sn -0.020019 0.004501 -0.001099 0.004487 -0.001136 0.004591 19 Sn -0.001104 -0.001103 -0.001097 0.004503 0.004499 -0.020084 20 Sn -0.001124 0.004502 0.004475 0.004497 -0.020019 0.099849 21 Sn -0.001098 0.004502 -0.020014 -0.020214 0.099846 -0.020024 22 Sn 0.004467 -0.001103 -0.019964 0.100377 -0.020086 0.004501 23 Sn 0.004502 -0.001119 0.004466 -0.020102 0.004501 0.004501 24 Sn 0.100217 0.100264 0.100467 -0.019960 -0.020194 0.004499 25 Sn 22.148531 -0.020124 -0.020216 -0.020006 0.004543 -0.001123 26 Sn -0.020124 22.150023 -0.020108 0.004465 -0.020233 -0.020238 27 Sn -0.020216 -0.020108 22.147909 0.099894 0.099880 0.004488 28 Sn -0.020006 0.004465 0.099894 22.147830 -0.020243 -0.001098 29 Sn 0.004543 -0.020233 0.099880 -0.020243 22.151557 -0.020108 30 Sn -0.001123 -0.020238 0.004488 -0.001098 -0.020108 22.151596 31 Sn 0.099849 0.004501 -0.020243 0.099838 0.004591 -0.001136 32 Sn 0.004461 0.100226 -0.020028 0.004453 0.099572 0.099634 33 Sn -0.019865 -0.001096 0.004455 -0.020029 -0.001101 -0.001101 31 32 33 1 Cu -0.007559 -0.007495 -0.021047 2 Cu -0.007565 -0.007391 -0.021098 3 Cu -0.021192 -0.021098 -0.007391 4 Cu -0.021181 -0.021047 -0.007495 5 Cu -0.002011 -0.021049 -0.007499 6 Cu 0.262886 -0.007499 -0.021049 7 Cu -0.001902 0.262690 -0.001953 8 Cu -0.007495 0.261478 -0.001936 9 Cu 0.261709 -0.001936 0.261483 10 Cu -0.021496 -0.001936 0.261478 11 Cu 0.260759 -0.001953 0.262690 12 Cu -0.001967 0.261483 -0.001936 13 Sn -0.536879 -0.533429 -0.533429 14 Sn -0.020024 0.004462 -0.019865 15 Sn 0.004501 -0.020138 0.004483 16 Sn 0.004488 0.004455 -0.020028 17 Sn -0.001098 -0.020029 0.004453 18 Sn -0.020108 -0.001101 0.099572 19 Sn 0.004499 0.004483 -0.020134 20 Sn -0.001123 -0.019865 0.004461 21 Sn 0.004543 -0.019865 0.004462 22 Sn -0.020191 0.004483 -0.020138 23 Sn -0.020238 -0.001096 0.100226 24 Sn -0.020084 -0.020134 0.004483 25 Sn 0.099849 0.004461 -0.019865 26 Sn 0.004501 0.100226 -0.001096 27 Sn -0.020243 -0.020028 0.004455 28 Sn 0.099838 0.004453 -0.020029 29 Sn 0.004591 0.099572 -0.001101 30 Sn -0.001136 0.099634 -0.001101 31 Sn 22.151596 -0.001101 0.099634 32 Sn -0.001101 22.142406 -0.001103 33 Sn 0.099634 -0.001103 22.142406 Mulliken charges: 1 1 Cu -1.202621 2 Cu -1.201504 3 Cu -1.201504 4 Cu -1.202621 5 Cu -1.202612 6 Cu -1.202612 7 Cu -1.203418 8 Cu -1.201702 9 Cu -1.201794 10 Cu -1.201702 11 Cu -1.203418 12 Cu -1.201794 13 Sn 12.592205 14 Sn -0.507993 15 Sn -0.509144 16 Sn -0.508263 17 Sn -0.508143 18 Sn -0.508768 19 Sn -0.509129 20 Sn -0.507929 21 Sn -0.507993 22 Sn -0.509144 23 Sn -0.509293 24 Sn -0.509129 25 Sn -0.507929 26 Sn -0.509293 27 Sn -0.508263 28 Sn -0.508143 29 Sn -0.508768 30 Sn -0.508799 31 Sn -0.508799 32 Sn -0.504992 33 Sn -0.504992 Sum of Mulliken charges = -12.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cu -1.202621 2 Cu -1.201504 3 Cu -1.201504 4 Cu -1.202621 5 Cu -1.202612 6 Cu -1.202612 7 Cu -1.203418 8 Cu -1.201702 9 Cu -1.201794 10 Cu -1.201702 11 Cu -1.203418 12 Cu -1.201794 13 Sn 12.592205 14 Sn -0.507993 15 Sn -0.509144 16 Sn -0.508263 17 Sn -0.508143 18 Sn -0.508768 19 Sn -0.509129 20 Sn -0.507929 21 Sn -0.507993 22 Sn -0.509144 23 Sn -0.509293 24 Sn -0.509129 25 Sn -0.507929 26 Sn -0.509293 27 Sn -0.508263 28 Sn -0.508143 29 Sn -0.508768 30 Sn -0.508799 31 Sn -0.508799 32 Sn -0.504992 33 Sn -0.504992 Electronic spatial extent (au): = 42400.5351 Charge= -12.0000 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= -1347.6126 YY= -1347.3787 ZZ= -1347.2206 XY= -0.0014 XZ= -0.0019 YZ= -0.1703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2086 YY= 0.0253 ZZ= 0.1834 XY= -0.0014 XZ= -0.0019 YZ= -0.1703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38071.6372 YYYY= -38065.8949 ZZZZ= -38055.5638 XXXY= 0.0718 XXXZ= -0.0782 YYYX= -0.0139 YYYZ= -10.8461 ZZZX= -0.1322 ZZZY= -7.5076 XXYY= -12688.8272 XXZZ= -12690.3507 YYZZ= -12690.1324 XXYZ= -1.6939 YYXZ= -0.0428 ZZXY= 0.0498 N-N= 3.792357594750D+04 E-N=-1.334626439023D+05 KE= 2.138716465947D+04 Symmetry AG KE= 1.070794392517D+04 Symmetry AU KE= 1.067922073430D+04 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 107959 LenP2D= 265909. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003521356 0.001955352 -0.000816679 2 29 -0.000006171 -0.004029928 -0.000789017 3 29 0.000006171 0.004029928 0.000789017 4 29 -0.003521356 -0.001955352 0.000816679 5 29 0.003533392 -0.001952994 0.000806802 6 29 -0.003533392 0.001952994 -0.000806802 7 29 0.000006523 -0.002495836 0.003287436 8 29 -0.002140669 0.001260948 0.003234193 9 29 -0.002126103 -0.001258790 -0.003235872 10 29 0.002140669 -0.001260948 -0.003234193 11 29 -0.000006523 0.002495836 -0.003287436 12 29 0.002126103 0.001258790 0.003235872 13 50 -0.000000000 0.000000000 0.000000000 14 50 -0.002305937 -0.005468885 0.002155961 15 50 -0.003664390 -0.004679723 -0.002094671 16 50 -0.005877955 0.000807276 0.002093516 17 50 -0.005878373 -0.000807609 -0.002094814 18 50 -0.003662610 -0.002164727 0.004720589 19 50 -0.003667365 0.004677681 0.002098003 20 50 -0.002308685 0.005469736 -0.002155245 21 50 0.002305937 0.005468885 -0.002155961 22 50 0.003664390 0.004679723 0.002094671 23 50 -0.000001044 0.004145525 0.004707392 24 50 0.003667365 -0.004677681 -0.002098003 25 50 0.002308685 -0.005469736 0.002155245 26 50 0.000001044 -0.004145525 -0.004707392 27 50 0.005877955 -0.000807276 -0.002093516 28 50 0.005878373 0.000807609 0.002094814 29 50 0.003662610 0.002164727 -0.004720589 30 50 -0.003663061 0.002166591 -0.004717868 31 50 0.003663061 -0.002166591 0.004717868 32 50 -0.000000558 0.000000734 -0.006243508 33 50 0.000000558 -0.000000734 0.006243508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243508 RMS 0.003173197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551280 RMS 0.000318603 Search for a local minimum. Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02515 0.02517 0.02518 0.02519 0.02521 Eigenvalues --- 0.02541 0.02542 0.02542 0.03425 0.03427 Eigenvalues --- 0.03432 0.03433 0.03436 0.03459 0.03461 Eigenvalues --- 0.03462 0.03468 0.03473 0.03560 0.03565 Eigenvalues --- 0.03566 0.03568 0.03816 0.03817 0.03819 Eigenvalues --- 0.03822 0.03825 0.03826 0.03828 0.04252 Eigenvalues --- 0.04256 0.04259 0.04260 0.04266 0.04295 Eigenvalues --- 0.04298 0.04301 0.04433 0.04434 0.04442 Eigenvalues --- 0.04453 0.04456 0.04462 0.04654 0.04656 Eigenvalues --- 0.04659 0.04660 0.04661 0.04697 0.04704 Eigenvalues --- 0.04707 0.04708 0.04866 0.04871 0.04872 Eigenvalues --- 0.04881 0.04883 0.05036 0.05038 0.05038 Eigenvalues --- 0.05106 0.05113 0.05118 0.05119 0.05129 Eigenvalues --- 0.05324 0.05326 0.05330 0.05670 0.05672 Eigenvalues --- 0.05675 0.05679 0.05680 0.05823 0.05824 Eigenvalues --- 0.05827 0.05908 0.06236 0.06236 0.06238 Eigenvalues --- 0.06260 0.06261 0.06261 0.06264 0.06710 Eigenvalues --- 0.06711 0.06713 0.06717 0.06984 0.06987 Eigenvalues --- 0.06990 0.06990 0.06992 RFO step: Lambda=-4.19598502D-03 EMin= 2.51540868D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00334799 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 ClnCor: largest displacement from symmetrization is 3.59D-07 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22633 -0.00030 0.00000 -0.00624 -0.00627 5.22006 R2 5.21929 -0.00032 0.00000 -0.00648 -0.00652 5.21277 R3 5.22638 -0.00031 0.00000 -0.00635 -0.00639 5.21999 R4 5.22847 -0.00031 0.00000 -0.00636 -0.00639 5.22208 R5 5.22161 -0.00031 0.00000 -0.00634 -0.00638 5.21524 R6 4.96982 -0.00030 0.00000 -0.00606 -0.00610 4.96372 R7 5.35655 -0.00153 0.00000 -0.02741 -0.02739 5.32917 R8 5.35043 -0.00152 0.00000 -0.02729 -0.02726 5.32316 R9 5.35304 -0.00153 0.00000 -0.02758 -0.02755 5.32549 R10 5.34940 -0.00154 0.00000 -0.02756 -0.02754 5.32186 R11 5.34739 -0.00154 0.00000 -0.02765 -0.02762 5.31978 R12 5.22633 -0.00030 0.00000 -0.00624 -0.00627 5.22006 R13 5.22584 -0.00030 0.00000 -0.00621 -0.00625 5.21959 R14 5.22377 -0.00030 0.00000 -0.00621 -0.00624 5.21753 R15 5.22387 -0.00032 0.00000 -0.00650 -0.00654 5.21733 R16 5.22355 -0.00032 0.00000 -0.00648 -0.00652 5.21703 R17 4.96865 -0.00029 0.00000 -0.00598 -0.00601 4.96264 R18 5.34837 -0.00154 0.00000 -0.02765 -0.02763 5.32074 R19 5.34360 -0.00155 0.00000 -0.02777 -0.02774 5.31585 R20 5.34374 -0.00155 0.00000 -0.02777 -0.02775 5.31600 R21 5.34851 -0.00154 0.00000 -0.02765 -0.02763 5.32088 R22 5.35466 -0.00153 0.00000 -0.02756 -0.02754 5.32713 R23 5.22584 -0.00030 0.00000 -0.00621 -0.00625 5.21959 R24 5.22355 -0.00032 0.00000 -0.00648 -0.00652 5.21703 R25 5.22377 -0.00030 0.00000 -0.00621 -0.00624 5.21753 R26 5.22387 -0.00032 0.00000 -0.00650 -0.00654 5.21733 R27 4.96865 -0.00029 0.00000 -0.00598 -0.00601 4.96264 R28 5.34374 -0.00155 0.00000 -0.02777 -0.02775 5.31600 R29 5.34851 -0.00154 0.00000 -0.02765 -0.02763 5.32088 R30 5.34837 -0.00154 0.00000 -0.02765 -0.02763 5.32074 R31 5.34360 -0.00155 0.00000 -0.02777 -0.02774 5.31585 R32 5.35466 -0.00153 0.00000 -0.02756 -0.02754 5.32713 R33 5.21929 -0.00032 0.00000 -0.00648 -0.00652 5.21277 R34 5.22847 -0.00031 0.00000 -0.00636 -0.00639 5.22208 R35 5.22638 -0.00031 0.00000 -0.00635 -0.00639 5.21999 R36 5.22161 -0.00031 0.00000 -0.00634 -0.00638 5.21524 R37 4.96982 -0.00030 0.00000 -0.00606 -0.00610 4.96372 R38 5.35655 -0.00153 0.00000 -0.02741 -0.02739 5.32917 R39 5.35043 -0.00152 0.00000 -0.02729 -0.02726 5.32316 R40 5.35304 -0.00153 0.00000 -0.02758 -0.02755 5.32549 R41 5.34940 -0.00154 0.00000 -0.02756 -0.02754 5.32186 R42 5.34739 -0.00154 0.00000 -0.02765 -0.02762 5.31978 R43 5.22833 -0.00031 0.00000 -0.00634 -0.00638 5.22195 R44 5.22209 -0.00031 0.00000 -0.00636 -0.00640 5.21569 R45 5.22606 -0.00031 0.00000 -0.00633 -0.00637 5.21969 R46 4.96968 -0.00030 0.00000 -0.00605 -0.00609 4.96360 R47 5.34980 -0.00154 0.00000 -0.02758 -0.02756 5.32225 R48 5.35328 -0.00153 0.00000 -0.02759 -0.02757 5.32571 R49 5.35057 -0.00152 0.00000 -0.02730 -0.02728 5.32329 R50 5.35621 -0.00153 0.00000 -0.02739 -0.02737 5.32884 R51 5.34710 -0.00154 0.00000 -0.02762 -0.02760 5.31950 R52 5.22209 -0.00031 0.00000 -0.00636 -0.00640 5.21569 R53 5.22606 -0.00031 0.00000 -0.00633 -0.00637 5.21969 R54 5.22833 -0.00031 0.00000 -0.00634 -0.00638 5.22195 R55 4.96968 -0.00030 0.00000 -0.00605 -0.00609 4.96360 R56 5.35057 -0.00152 0.00000 -0.02730 -0.02728 5.32329 R57 5.35621 -0.00153 0.00000 -0.02739 -0.02737 5.32884 R58 5.34980 -0.00154 0.00000 -0.02758 -0.02756 5.32225 R59 5.35328 -0.00153 0.00000 -0.02759 -0.02757 5.32571 R60 5.34710 -0.00154 0.00000 -0.02762 -0.02760 5.31950 R61 5.22335 -0.00031 0.00000 -0.00632 -0.00636 5.21699 R62 5.22384 -0.00031 0.00000 -0.00635 -0.00638 5.21745 R63 4.96807 -0.00030 0.00000 -0.00608 -0.00611 4.96195 R64 5.35046 -0.00153 0.00000 -0.02745 -0.02742 5.32304 R65 5.35014 -0.00153 0.00000 -0.02743 -0.02740 5.32273 R66 5.34887 -0.00154 0.00000 -0.02761 -0.02758 5.32129 R67 5.34924 -0.00154 0.00000 -0.02762 -0.02760 5.32165 R68 5.35045 -0.00152 0.00000 -0.02739 -0.02737 5.32308 R69 5.22214 -0.00031 0.00000 -0.00644 -0.00647 5.21567 R70 4.96769 -0.00029 0.00000 -0.00604 -0.00607 4.96162 R71 5.35154 -0.00154 0.00000 -0.02755 -0.02753 5.32402 R72 5.34535 -0.00152 0.00000 -0.02736 -0.02733 5.31802 R73 5.35250 -0.00153 0.00000 -0.02753 -0.02751 5.32500 R74 5.34466 -0.00155 0.00000 -0.02770 -0.02767 5.31699 R75 5.35682 -0.00153 0.00000 -0.02743 -0.02740 5.32941 R76 5.22214 -0.00031 0.00000 -0.00644 -0.00647 5.21567 R77 5.22384 -0.00031 0.00000 -0.00635 -0.00638 5.21745 R78 4.96788 -0.00029 0.00000 -0.00605 -0.00609 4.96180 R79 5.35146 -0.00154 0.00000 -0.02755 -0.02752 5.32394 R80 5.34555 -0.00152 0.00000 -0.02737 -0.02734 5.31821 R81 5.35211 -0.00153 0.00000 -0.02751 -0.02748 5.32463 R82 5.34469 -0.00155 0.00000 -0.02770 -0.02767 5.31702 R83 5.35700 -0.00153 0.00000 -0.02743 -0.02741 5.32959 R84 5.22335 -0.00031 0.00000 -0.00632 -0.00636 5.21699 R85 4.96769 -0.00029 0.00000 -0.00604 -0.00607 4.96162 R86 5.35250 -0.00153 0.00000 -0.02753 -0.02751 5.32500 R87 5.34466 -0.00155 0.00000 -0.02770 -0.02767 5.31699 R88 5.35154 -0.00154 0.00000 -0.02755 -0.02753 5.32402 R89 5.34535 -0.00152 0.00000 -0.02736 -0.02733 5.31802 R90 5.35682 -0.00153 0.00000 -0.02743 -0.02740 5.32941 R91 4.96807 -0.00030 0.00000 -0.00608 -0.00611 4.96195 R92 5.35014 -0.00153 0.00000 -0.02743 -0.02740 5.32273 R93 5.34887 -0.00154 0.00000 -0.02761 -0.02758 5.32129 R94 5.35046 -0.00153 0.00000 -0.02745 -0.02742 5.32304 R95 5.34924 -0.00154 0.00000 -0.02762 -0.02760 5.32165 R96 5.35045 -0.00152 0.00000 -0.02739 -0.02737 5.32308 R97 4.96788 -0.00029 0.00000 -0.00605 -0.00609 4.96180 R98 5.35146 -0.00154 0.00000 -0.02755 -0.02752 5.32394 R99 5.35211 -0.00153 0.00000 -0.02751 -0.02748 5.32463 R100 5.34555 -0.00152 0.00000 -0.02737 -0.02734 5.31821 R101 5.34469 -0.00155 0.00000 -0.02770 -0.02767 5.31702 R102 5.35700 -0.00153 0.00000 -0.02743 -0.02741 5.32959 R103 5.96799 -0.00142 0.00000 -0.02563 -0.02563 5.94236 R104 5.98032 -0.00138 0.00000 -0.02497 -0.02498 5.95534 R105 5.95650 -0.00143 0.00000 -0.02584 -0.02584 5.93066 R106 5.97427 -0.00140 0.00000 -0.02528 -0.02529 5.94899 R107 5.97292 -0.00141 0.00000 -0.02560 -0.02561 5.94731 R108 5.98117 -0.00140 0.00000 -0.02540 -0.02540 5.95577 R109 5.96419 -0.00141 0.00000 -0.02555 -0.02556 5.93864 R110 5.97391 -0.00140 0.00000 -0.02526 -0.02527 5.94864 R111 5.96428 -0.00141 0.00000 -0.02555 -0.02555 5.93873 R112 5.97002 -0.00141 0.00000 -0.02549 -0.02550 5.94453 R113 5.96820 -0.00142 0.00000 -0.02564 -0.02564 5.94255 R114 5.97295 -0.00141 0.00000 -0.02560 -0.02560 5.94735 R115 5.95650 -0.00143 0.00000 -0.02584 -0.02584 5.93066 R116 5.98022 -0.00138 0.00000 -0.02496 -0.02497 5.95525 R117 5.96799 -0.00142 0.00000 -0.02563 -0.02563 5.94236 R118 5.98032 -0.00138 0.00000 -0.02497 -0.02498 5.95534 R119 5.97292 -0.00141 0.00000 -0.02560 -0.02561 5.94731 R120 5.97427 -0.00140 0.00000 -0.02528 -0.02529 5.94899 R121 5.97079 -0.00140 0.00000 -0.02519 -0.02520 5.94559 R122 5.96820 -0.00142 0.00000 -0.02564 -0.02564 5.94255 R123 5.97295 -0.00141 0.00000 -0.02560 -0.02560 5.94735 R124 5.97391 -0.00140 0.00000 -0.02526 -0.02527 5.94864 R125 5.98022 -0.00138 0.00000 -0.02496 -0.02497 5.95525 R126 5.97079 -0.00140 0.00000 -0.02519 -0.02520 5.94559 R127 5.98117 -0.00140 0.00000 -0.02540 -0.02540 5.95577 R128 5.96419 -0.00141 0.00000 -0.02555 -0.02556 5.93864 R129 5.96428 -0.00141 0.00000 -0.02555 -0.02555 5.93873 R130 5.97002 -0.00141 0.00000 -0.02549 -0.02550 5.94453 R131 5.96989 -0.00141 0.00000 -0.02549 -0.02549 5.94440 R132 5.96989 -0.00141 0.00000 -0.02549 -0.02549 5.94440 A1 1.88586 0.00000 0.00000 -0.00000 -0.00000 1.88586 A2 1.88369 0.00000 0.00000 0.00002 0.00002 1.88371 A3 1.99882 -0.00007 0.00000 -0.00127 -0.00128 1.99754 A4 1.99759 -0.00007 0.00000 -0.00121 -0.00121 1.99638 A5 1.88457 0.00000 0.00000 0.00001 0.00001 1.88459 A6 2.00041 -0.00007 0.00000 -0.00123 -0.00124 1.99917 A7 1.99678 -0.00007 0.00000 -0.00124 -0.00125 1.99553 A8 1.88492 0.00000 0.00000 0.00001 0.00001 1.88493 A9 1.99732 -0.00007 0.00000 -0.00117 -0.00118 1.99614 A10 2.00012 -0.00007 0.00000 -0.00120 -0.00121 1.99891 A11 1.88417 -0.00000 0.00000 -0.00002 -0.00002 1.88415 A12 1.99687 -0.00007 0.00000 -0.00128 -0.00128 1.99559 A13 1.99711 -0.00007 0.00000 -0.00122 -0.00122 1.99589 A14 1.99645 -0.00008 0.00000 -0.00136 -0.00136 1.99508 A15 2.00031 -0.00007 0.00000 -0.00119 -0.00120 1.99911 A16 1.88780 -0.00016 0.00000 -0.00274 -0.00274 1.88505 A17 1.89007 -0.00016 0.00000 -0.00272 -0.00273 1.88733 A18 1.89050 -0.00015 0.00000 -0.00266 -0.00267 1.88783 A19 1.89152 -0.00015 0.00000 -0.00267 -0.00268 1.88884 A20 1.88893 -0.00016 0.00000 -0.00271 -0.00272 1.88621 A21 2.25383 0.00022 0.00000 0.00380 0.00381 2.25764 A22 2.25307 0.00021 0.00000 0.00367 0.00367 2.25674 A23 2.25549 0.00022 0.00000 0.00378 0.00378 2.25927 A24 2.25311 0.00022 0.00000 0.00376 0.00376 2.25687 A25 2.25349 0.00022 0.00000 0.00375 0.00375 2.25724 A26 1.88590 -0.00000 0.00000 -0.00005 -0.00005 1.88585 A27 1.88431 -0.00000 0.00000 -0.00000 -0.00000 1.88431 A28 1.99938 -0.00007 0.00000 -0.00124 -0.00125 1.99813 A29 1.99665 -0.00007 0.00000 -0.00118 -0.00119 1.99547 A30 1.88445 -0.00000 0.00000 -0.00001 -0.00001 1.88444 A31 1.99930 -0.00007 0.00000 -0.00124 -0.00124 1.99806 A32 1.99682 -0.00007 0.00000 -0.00119 -0.00119 1.99563 A33 1.88482 -0.00000 0.00000 -0.00002 -0.00002 1.88480 A34 1.88493 -0.00000 0.00000 -0.00002 -0.00002 1.88490 A35 1.99898 -0.00007 0.00000 -0.00122 -0.00122 1.99776 A36 1.99881 -0.00007 0.00000 -0.00121 -0.00121 1.99760 A37 1.99838 -0.00007 0.00000 -0.00120 -0.00121 1.99718 A38 1.99957 -0.00007 0.00000 -0.00120 -0.00121 1.99836 A39 1.99975 -0.00007 0.00000 -0.00121 -0.00121 1.99853 A40 1.99832 -0.00007 0.00000 -0.00120 -0.00121 1.99711 A41 1.89093 -0.00015 0.00000 -0.00265 -0.00265 1.88828 A42 1.89166 -0.00015 0.00000 -0.00266 -0.00267 1.88899 A43 1.89161 -0.00015 0.00000 -0.00266 -0.00267 1.88894 A44 1.89090 -0.00015 0.00000 -0.00265 -0.00265 1.88824 A45 1.88848 -0.00015 0.00000 -0.00261 -0.00262 1.88586 A46 2.25151 0.00021 0.00000 0.00367 0.00368 2.25519 A47 2.25186 0.00021 0.00000 0.00369 0.00369 2.25556 A48 2.25142 0.00021 0.00000 0.00368 0.00368 2.25510 A49 2.25382 0.00021 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0.00000 0.00009 0.00009 0.00596 D1570 -1.01691 -0.00000 0.00000 -0.00001 -0.00001 -1.01692 D1571 -0.00192 -0.00000 0.00000 -0.00004 -0.00004 -0.00196 D1572 -2.03213 0.00000 0.00000 0.00005 0.00005 -2.03209 D1573 -0.00289 -0.00000 0.00000 -0.00005 -0.00005 -0.00293 D1574 -1.01784 -0.00000 0.00000 -0.00002 -0.00002 -1.01786 D1575 1.01232 -0.00001 0.00000 -0.00010 -0.00010 1.01222 D1576 1.01694 0.00000 0.00000 0.00000 0.00000 1.01694 D1577 0.00198 0.00000 0.00000 0.00003 0.00003 0.00201 D1578 2.03215 -0.00000 0.00000 -0.00005 -0.00005 2.03210 D1579 -1.02106 -0.00000 0.00000 -0.00004 -0.00004 -1.02110 D1580 -2.03602 -0.00000 0.00000 -0.00001 -0.00001 -2.03603 D1581 -0.00585 -0.00001 0.00000 -0.00009 -0.00009 -0.00595 D1582 0.00289 0.00000 0.00000 0.00005 0.00005 0.00293 D1583 -1.01232 0.00001 0.00000 0.00010 0.00010 -1.01222 D1584 1.01784 0.00000 0.00000 0.00002 0.00002 1.01786 D1585 1.02106 0.00000 0.00000 0.00004 0.00004 1.02110 D1586 0.00585 0.00001 0.00000 0.00009 0.00009 0.00595 D1587 2.03602 0.00000 0.00000 0.00001 0.00001 2.03603 D1588 -1.01694 -0.00000 0.00000 -0.00000 -0.00000 -1.01694 D1589 -2.03215 0.00000 0.00000 0.00005 0.00005 -2.03210 D1590 -0.00198 -0.00000 0.00000 -0.00003 -0.00003 -0.00201 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.035492 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-2.256573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.235480 1.288691 -0.491317 2 29 0 0.000087 -2.579702 -0.491553 3 29 0 -0.000087 2.579702 0.491553 4 29 0 -2.235480 -1.288691 0.491317 5 29 0 2.235320 -1.288770 0.491488 6 29 0 -2.235320 1.288770 -0.491488 7 29 0 -0.000105 -1.593185 2.087184 8 29 0 -1.379893 0.797990 2.086324 9 29 0 -1.380121 -0.798019 -2.086282 10 29 0 1.379893 -0.797990 -2.086324 11 29 0 0.000105 1.593185 -2.087184 12 29 0 1.380121 0.798019 2.086282 13 50 0 -0.000000 0.000000 -0.000000 14 50 0 1.569162 3.848927 -1.468059 15 50 0 2.543792 3.288318 1.468618 16 50 0 4.119883 -0.563244 -1.471726 17 50 0 4.119919 0.563222 1.471745 18 50 0 2.545975 1.465451 -3.283656 19 50 0 2.543881 -3.288199 -1.468707 20 50 0 1.569209 -3.848944 1.468041 21 50 0 -1.569162 -3.848927 1.468059 22 50 0 -2.543792 -3.288318 -1.468618 23 50 0 -0.000007 -2.936124 -3.287923 24 50 0 -2.543881 3.288199 1.468707 25 50 0 -1.569209 3.848944 -1.468041 26 50 0 0.000007 2.936124 3.287923 27 50 0 -4.119883 0.563244 1.471726 28 50 0 -4.119919 -0.563222 -1.471745 29 50 0 -2.545975 -1.465451 3.283656 30 50 0 2.545977 -1.465530 3.283664 31 50 0 -2.545977 1.465530 -3.283664 32 50 0 0.000064 -0.002520 4.411932 33 50 0 -0.000064 0.002520 -4.411932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.467824 0.000000 3 Cu 2.762337 5.252233 0.000000 4 Cu 5.253376 2.762337 4.467824 0.000000 5 Cu 2.758480 2.762090 4.467899 4.470800 0.000000 6 Cu 4.470800 4.467899 2.762090 2.758480 5.253245 7 Cu 4.466734 2.760996 4.467552 2.763406 2.763338 8 Cu 4.467208 4.467505 2.760735 2.762302 4.468539 9 Cu 4.468876 2.760893 4.467520 2.759785 4.467343 10 Cu 2.762302 2.760735 4.467505 4.467208 2.760024 11 Cu 2.763406 4.467552 2.760996 4.466734 4.466699 12 Cu 2.759785 4.467520 2.760893 4.468876 2.762141 13 Sn 2.626688 2.626117 2.626117 2.626688 2.626622 14 Sn 2.820073 6.689008 2.813104 6.686522 5.538910 15 Sn 2.816897 6.689272 2.815690 6.689213 4.690381 16 Sn 2.818127 4.690369 5.541365 6.691073 2.816412 17 Sn 2.816208 5.541257 4.690567 6.691929 2.818243 18 Sn 2.815104 5.535400 4.687877 6.685659 4.683370 19 Sn 4.690237 2.815615 6.689294 5.539136 2.816965 20 Sn 5.538799 2.813029 6.689074 4.688768 2.819902 21 Sn 6.686522 2.813104 6.689008 2.820073 4.688515 22 Sn 6.689213 2.815690 6.689272 2.816897 5.538963 23 Sn 5.537822 2.818993 6.686463 4.689780 4.689820 24 Sn 5.539136 6.689294 2.815615 4.690237 6.689123 25 Sn 4.688768 6.689074 2.813029 5.538799 6.686577 26 Sn 4.689780 6.686463 2.818993 5.537822 5.537726 27 Sn 6.691073 5.541365 4.690369 2.818127 6.691743 28 Sn 6.691929 4.690567 5.541257 2.816208 6.691021 29 Sn 6.685659 4.687877 5.535400 2.815104 5.539693 30 Sn 4.683228 4.687772 5.535542 5.539929 2.814960 31 Sn 5.539929 5.535542 4.687772 4.683228 6.685712 32 Sn 5.541314 5.539498 4.694384 4.692880 4.692621 33 Sn 4.692880 4.694384 5.539498 5.541314 5.541471 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.466699 0.000000 8 Cu 2.760024 2.760713 0.000000 9 Cu 2.762141 4.467052 4.467425 0.000000 10 Cu 4.468539 4.467090 5.251149 2.760015 0.000000 11 Cu 2.763338 5.251504 4.467090 2.760957 2.760713 12 Cu 4.467343 2.760957 2.760015 5.251340 4.467425 13 Sn 2.626622 2.625752 2.625574 2.625670 2.625574 14 Sn 4.688515 6.687221 5.535231 5.538464 4.691685 15 Sn 5.538963 5.539233 4.688134 6.688240 5.539872 16 Sn 6.691743 5.540841 6.690308 5.539210 2.817868 17 Sn 6.691021 4.690783 5.539021 6.690514 4.692600 18 Sn 5.539693 6.684587 6.685404 4.687348 2.813630 19 Sn 6.689123 4.689275 6.688138 4.688304 2.817350 20 Sn 6.686577 2.816830 5.538364 5.535333 4.688035 21 Sn 5.538910 2.816669 4.691685 4.687975 5.535231 22 Sn 4.690381 4.689088 5.539872 2.817307 4.688134 23 Sn 5.537726 5.540330 6.688066 2.814276 2.814175 24 Sn 2.816965 5.539063 2.817350 5.539808 6.688138 25 Sn 2.819902 6.687188 4.688035 4.691721 5.538364 26 Sn 4.689820 4.685767 2.814175 6.688099 6.688066 27 Sn 2.816412 4.690580 2.817868 4.692415 6.690308 28 Sn 2.818243 5.540728 4.692600 2.817672 5.539021 29 Sn 4.683370 2.815904 2.813630 5.535424 6.685404 30 Sn 6.685712 2.816096 4.687174 6.685517 5.535534 31 Sn 2.814960 6.684550 5.535534 2.813645 4.687174 32 Sn 5.541471 2.816855 2.820205 6.690629 6.690593 33 Sn 4.692621 6.692143 6.690593 2.820296 2.820205 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.467052 0.000000 13 Sn 2.625752 2.625670 0.000000 14 Sn 2.816669 4.687975 4.408140 0.000000 15 Sn 4.689088 2.817307 4.409166 3.144561 0.000000 16 Sn 4.690580 4.692415 4.410970 5.096415 5.095509 17 Sn 5.540728 2.817672 4.411007 5.093591 3.148068 18 Sn 2.815904 5.535424 4.405898 3.151430 5.089888 19 Sn 5.539063 5.539808 4.409159 7.203377 7.202670 20 Sn 6.687188 4.691721 4.408167 8.238805 7.203493 21 Sn 6.687221 5.538464 4.408140 8.816281 8.237514 22 Sn 5.539233 6.688240 4.409166 8.237514 8.818333 23 Sn 4.685767 6.688099 4.408091 7.197993 8.236460 24 Sn 4.689275 4.688304 4.409159 5.084893 5.087673 25 Sn 2.816830 5.535333 4.408167 3.138371 5.084786 26 Sn 5.540330 2.814276 4.408091 5.090661 3.147182 27 Sn 5.540841 5.539210 4.410970 7.197450 7.199347 28 Sn 4.690783 6.690514 4.411007 7.199493 8.239243 29 Sn 6.684587 4.687348 4.405898 8.231389 7.197111 30 Sn 6.684550 2.813645 4.405931 7.195588 5.088562 31 Sn 2.816096 6.685517 4.405931 5.090321 7.198089 32 Sn 6.692143 2.820296 4.411933 7.202084 5.095416 33 Sn 2.816855 6.690629 4.411933 5.091532 7.200593 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.151659 0.000000 18 Sn 3.142591 5.089711 0.000000 19 Sn 3.147883 5.095449 5.088343 0.000000 20 Sn 5.093525 5.096405 7.195519 3.144664 0.000000 21 Sn 7.197450 7.199493 8.231389 5.084893 3.138371 22 Sn 7.199347 8.239243 7.197111 5.087673 5.084786 23 Sn 5.089462 7.202337 5.084870 3.147200 5.090666 24 Sn 8.239267 7.199426 7.198195 8.818319 8.237495 25 Sn 7.199527 7.197534 5.090406 8.237495 8.816333 26 Sn 7.202307 5.089484 7.199340 8.236445 7.198022 27 Sn 8.821940 8.239802 8.237797 8.239267 7.199527 28 Sn 8.239802 8.822014 7.199491 7.199426 7.197534 29 Sn 8.237797 7.199491 8.811795 7.198195 5.090406 30 Sn 5.089699 3.142638 7.191686 5.089908 3.151385 31 Sn 7.199495 8.237854 5.091952 7.197129 8.231470 32 Sn 7.204496 5.092933 8.237638 7.200598 5.091531 33 Sn 5.093021 7.204603 3.145709 5.095396 7.202117 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.144561 0.000000 23 Sn 5.090661 3.147182 0.000000 24 Sn 7.203377 7.202670 8.236445 0.000000 25 Sn 8.238805 7.203493 7.198022 3.144664 0.000000 26 Sn 7.197993 8.236460 8.816182 3.147200 5.090666 27 Sn 5.096415 5.095509 7.202307 3.147883 5.093525 28 Sn 5.093591 3.148068 5.089484 5.095449 5.096405 29 Sn 3.151430 5.089888 7.199340 5.088343 7.195519 30 Sn 5.090321 7.198089 7.199336 7.197129 8.231470 31 Sn 7.195588 5.088562 5.084933 5.089908 3.151385 32 Sn 5.091532 7.200593 8.239770 5.095396 7.202117 33 Sn 7.202084 5.095416 3.146272 7.200598 5.091531 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.089462 0.000000 28 Sn 7.202337 3.151659 0.000000 29 Sn 5.084870 3.142591 5.089711 0.000000 30 Sn 5.084933 7.199495 8.237854 5.091952 0.000000 31 Sn 7.199336 5.089699 3.142638 7.191686 8.811862 32 Sn 3.146272 5.093021 7.204603 3.145709 3.145641 33 Sn 8.239770 7.204496 5.092933 8.237638 8.237700 31 32 33 31 Sn 0.000000 32 Sn 8.237700 0.000000 33 Sn 3.145641 8.823866 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.235480 1.288691 -0.491317 2 29 0 0.000087 -2.579702 -0.491553 3 29 0 -0.000087 2.579702 0.491553 4 29 0 -2.235480 -1.288691 0.491317 5 29 0 2.235320 -1.288770 0.491488 6 29 0 -2.235320 1.288770 -0.491488 7 29 0 -0.000105 -1.593185 2.087184 8 29 0 -1.379893 0.797990 2.086324 9 29 0 -1.380121 -0.798019 -2.086282 10 29 0 1.379893 -0.797990 -2.086324 11 29 0 0.000105 1.593185 -2.087184 12 29 0 1.380121 0.798019 2.086282 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.569162 3.848927 -1.468059 15 50 0 2.543792 3.288318 1.468618 16 50 0 4.119883 -0.563244 -1.471726 17 50 0 4.119919 0.563222 1.471745 18 50 0 2.545975 1.465451 -3.283656 19 50 0 2.543881 -3.288199 -1.468707 20 50 0 1.569209 -3.848944 1.468041 21 50 0 -1.569162 -3.848927 1.468059 22 50 0 -2.543792 -3.288318 -1.468618 23 50 0 -0.000007 -2.936124 -3.287923 24 50 0 -2.543881 3.288199 1.468707 25 50 0 -1.569209 3.848944 -1.468041 26 50 0 0.000007 2.936124 3.287923 27 50 0 -4.119883 0.563244 1.471726 28 50 0 -4.119919 -0.563222 -1.471745 29 50 0 -2.545975 -1.465451 3.283656 30 50 0 2.545977 -1.465530 3.283664 31 50 0 -2.545977 1.465530 -3.283664 32 50 0 0.000064 -0.002520 4.411932 33 50 0 -0.000064 0.002520 -4.411932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148559 0.0148506 0.0148482 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 38052.6425829468 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 108043 LenP2D= 266605. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.15D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 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 50. 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 50. 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/general/lustre/u6021378/737201/notchpeak.peaks/Gau-202479.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 (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) 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(AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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(AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) ExpMin= 3.88D-02 ExpMax= 3.78D+05 ExpMxC= 3.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 43914828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1738 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2379 303. Rare condition: small coef for last iteration: 0.000D+00 Error on total polarization charges = 0.33496 SCF Done: E(RCAM-B3LYP) = -24190.2626274 A.U. after 14 cycles NFock= 14 Conv=0.10D-08 -V/T= 2.1311 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 108043 LenP2D= 266605. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003386501 0.001881639 -0.000805477 2 29 -0.000006262 -0.003839141 -0.000769030 3 29 0.000006262 0.003839141 0.000769030 4 29 -0.003386501 -0.001881639 0.000805477 5 29 0.003398209 -0.001878907 0.000795501 6 29 -0.003398209 0.001878907 -0.000795501 7 29 0.000006827 -0.002347439 0.003075995 8 29 -0.002057084 0.001215470 0.003099565 9 29 -0.002042781 -0.001213347 -0.003101742 10 29 0.002057084 -0.001215470 -0.003099565 11 29 -0.000006827 0.002347439 -0.003075995 12 29 0.002042781 0.001213347 0.003101742 13 50 0.000000000 -0.000000000 0.000000000 14 50 -0.001569145 -0.003776245 0.001470585 15 50 -0.002530606 -0.003266943 -0.001389533 16 50 -0.004028767 0.000572682 0.001449767 17 50 -0.004028967 -0.000573073 -0.001450577 18 50 -0.002561695 -0.001482519 0.003226981 19 50 -0.002533379 0.003264870 0.001392521 20 50 -0.001571721 0.003777070 -0.001469719 21 50 0.001569145 0.003776245 -0.001470585 22 50 0.002530606 0.003266943 0.001389533 23 50 -0.000001030 0.002725954 0.003261916 24 50 0.002533379 -0.003264870 -0.001392521 25 50 0.001571721 -0.003777070 0.001469719 26 50 0.000001030 -0.002725954 -0.003261916 27 50 0.004028767 -0.000572682 -0.001449767 28 50 0.004028967 0.000573073 0.001450577 29 50 0.002561695 0.001482519 -0.003226981 30 50 -0.002562459 0.001484258 -0.003224677 31 50 0.002562459 -0.001484258 0.003224677 32 50 -0.000000460 -0.000027070 -0.004241769 33 50 0.000000460 0.000027070 0.004241769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241769 RMS 0.002377465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039368 RMS 0.000215873 Search for a local minimum. Step number 2 out of a maximum of 198 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 1 2 DE= -3.50D-03 DEPred=-2.26D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2334D-01 Trust test= 1.55D+00 RLast= 2.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.01786 0.02511 0.02513 0.02514 0.02515 Eigenvalues --- 0.02517 0.02535 0.02535 0.02536 0.03421 Eigenvalues --- 0.03423 0.03428 0.03429 0.03432 0.03456 Eigenvalues --- 0.03458 0.03459 0.03465 0.03470 0.03556 Eigenvalues --- 0.03561 0.03562 0.03565 0.03814 0.03815 Eigenvalues --- 0.03817 0.03824 0.03826 0.03827 0.03829 Eigenvalues --- 0.04252 0.04255 0.04259 0.04259 0.04266 Eigenvalues --- 0.04298 0.04302 0.04304 0.04431 0.04432 Eigenvalues --- 0.04440 0.04458 0.04461 0.04467 0.04653 Eigenvalues --- 0.04655 0.04657 0.04658 0.04660 0.04697 Eigenvalues --- 0.04704 0.04707 0.04708 0.04867 0.04873 Eigenvalues --- 0.04873 0.04882 0.04884 0.05033 0.05035 Eigenvalues --- 0.05035 0.05108 0.05115 0.05120 0.05121 Eigenvalues --- 0.05317 0.05319 0.05324 0.05671 0.05673 Eigenvalues --- 0.05676 0.05679 0.05680 0.05825 0.05827 Eigenvalues --- 0.05830 0.06094 0.06239 0.06240 0.06241 Eigenvalues --- 0.06264 0.06265 0.06265 0.06268 0.06717 Eigenvalues --- 0.06718 0.06719 0.06724 0.06990 0.06992 Eigenvalues --- 0.06995 0.06995 0.06997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.74254315D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.00619077 RMS(Int)= 0.00007790 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00007198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007198 ClnCor: largest displacement from symmetrization is 2.74D-07 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22006 -0.00000 -0.01183 0.00855 -0.00353 5.21653 R2 5.21277 -0.00003 -0.01229 0.00813 -0.00440 5.20837 R3 5.21999 -0.00001 -0.01205 0.00844 -0.00386 5.21613 R4 5.22208 -0.00001 -0.01206 0.00831 -0.00400 5.21808 R5 5.21524 -0.00001 -0.01203 0.00857 -0.00371 5.21153 R6 4.96372 -0.00001 -0.01150 0.00800 -0.00373 4.95999 R7 5.32917 -0.00103 -0.05166 -0.00209 -0.05356 5.27560 R8 5.32316 -0.00101 -0.05143 -0.00164 -0.05289 5.27028 R9 5.32549 -0.00103 -0.05198 -0.00218 -0.05397 5.27152 R10 5.32186 -0.00102 -0.05195 -0.00169 -0.05346 5.26840 R11 5.31978 -0.00103 -0.05210 -0.00163 -0.05355 5.26623 R12 5.22006 -0.00000 -0.01183 0.00855 -0.00353 5.21653 R13 5.21959 -0.00000 -0.01179 0.00857 -0.00347 5.21613 R14 5.21753 -0.00000 -0.01178 0.00846 -0.00357 5.21396 R15 5.21733 -0.00002 -0.01233 0.00814 -0.00444 5.21290 R16 5.21703 -0.00002 -0.01229 0.00815 -0.00439 5.21265 R17 4.96264 -0.00001 -0.01135 0.00784 -0.00373 4.95891 R18 5.32074 -0.00103 -0.05212 -0.00177 -0.05371 5.26703 R19 5.31585 -0.00104 -0.05234 -0.00180 -0.05396 5.26190 R20 5.31600 -0.00103 -0.05234 -0.00181 -0.05397 5.26203 R21 5.32088 -0.00103 -0.05212 -0.00177 -0.05371 5.26717 R22 5.32713 -0.00102 -0.05195 -0.00201 -0.05378 5.27335 R23 5.21959 -0.00000 -0.01179 0.00857 -0.00347 5.21613 R24 5.21703 -0.00002 -0.01229 0.00815 -0.00439 5.21265 R25 5.21753 -0.00000 -0.01178 0.00846 -0.00357 5.21396 R26 5.21733 -0.00002 -0.01233 0.00814 -0.00444 5.21290 R27 4.96264 -0.00001 -0.01135 0.00784 -0.00373 4.95891 R28 5.31600 -0.00103 -0.05234 -0.00181 -0.05397 5.26203 R29 5.32088 -0.00103 -0.05212 -0.00177 -0.05371 5.26717 R30 5.32074 -0.00103 -0.05212 -0.00177 -0.05371 5.26703 R31 5.31585 -0.00104 -0.05234 -0.00180 -0.05396 5.26190 R32 5.32713 -0.00102 -0.05195 -0.00201 -0.05378 5.27335 R33 5.21277 -0.00003 -0.01229 0.00813 -0.00440 5.20837 R34 5.22208 -0.00001 -0.01206 0.00831 -0.00400 5.21808 R35 5.21999 -0.00001 -0.01205 0.00844 -0.00386 5.21613 R36 5.21524 -0.00001 -0.01203 0.00857 -0.00371 5.21153 R37 4.96372 -0.00001 -0.01150 0.00800 -0.00373 4.95999 R38 5.32917 -0.00103 -0.05166 -0.00209 -0.05356 5.27560 R39 5.32316 -0.00101 -0.05143 -0.00164 -0.05289 5.27028 R40 5.32549 -0.00103 -0.05198 -0.00218 -0.05397 5.27152 R41 5.32186 -0.00102 -0.05195 -0.00169 -0.05346 5.26840 R42 5.31978 -0.00103 -0.05210 -0.00163 -0.05355 5.26623 R43 5.22195 -0.00001 -0.01204 0.00832 -0.00396 5.21799 R44 5.21569 -0.00001 -0.01207 0.00855 -0.00377 5.21192 R45 5.21969 -0.00001 -0.01202 0.00845 -0.00381 5.21588 R46 4.96360 -0.00001 -0.01148 0.00801 -0.00371 4.95989 R47 5.32225 -0.00102 -0.05199 -0.00171 -0.05351 5.26873 R48 5.32571 -0.00103 -0.05201 -0.00219 -0.05402 5.27169 R49 5.32329 -0.00101 -0.05146 -0.00165 -0.05292 5.27038 R50 5.32884 -0.00103 -0.05163 -0.00207 -0.05351 5.27533 R51 5.31950 -0.00103 -0.05206 -0.00162 -0.05349 5.26601 R52 5.21569 -0.00001 -0.01207 0.00855 -0.00377 5.21192 R53 5.21969 -0.00001 -0.01202 0.00845 -0.00381 5.21588 R54 5.22195 -0.00001 -0.01204 0.00832 -0.00396 5.21799 R55 4.96360 -0.00001 -0.01148 0.00801 -0.00371 4.95989 R56 5.32329 -0.00101 -0.05146 -0.00165 -0.05292 5.27038 R57 5.32884 -0.00103 -0.05163 -0.00207 -0.05351 5.27533 R58 5.32225 -0.00102 -0.05199 -0.00171 -0.05351 5.26873 R59 5.32571 -0.00103 -0.05201 -0.00219 -0.05402 5.27169 R60 5.31950 -0.00103 -0.05206 -0.00162 -0.05349 5.26601 R61 5.21699 -0.00002 -0.01200 0.00821 -0.00404 5.21296 R62 5.21745 -0.00002 -0.01204 0.00819 -0.00410 5.21335 R63 4.96195 -0.00002 -0.01153 0.00763 -0.00414 4.95781 R64 5.32304 -0.00102 -0.05173 -0.00188 -0.05342 5.26962 R65 5.32273 -0.00102 -0.05169 -0.00186 -0.05337 5.26936 R66 5.32129 -0.00103 -0.05203 -0.00213 -0.05398 5.26731 R67 5.32165 -0.00103 -0.05206 -0.00215 -0.05403 5.26762 R68 5.32308 -0.00100 -0.05163 -0.00137 -0.05282 5.27026 R69 5.21567 -0.00002 -0.01221 0.00834 -0.00411 5.21157 R70 4.96162 -0.00001 -0.01145 0.00811 -0.00358 4.95804 R71 5.32402 -0.00104 -0.05193 -0.00256 -0.05430 5.26972 R72 5.31802 -0.00100 -0.05156 -0.00100 -0.05238 5.26564 R73 5.32500 -0.00102 -0.05189 -0.00172 -0.05342 5.27157 R74 5.31699 -0.00104 -0.05221 -0.00187 -0.05388 5.26311 R75 5.32941 -0.00101 -0.05170 -0.00141 -0.05293 5.27648 R76 5.21567 -0.00002 -0.01221 0.00834 -0.00411 5.21157 R77 5.21745 -0.00002 -0.01204 0.00819 -0.00410 5.21335 R78 4.96180 -0.00001 -0.01148 0.00810 -0.00361 4.95818 R79 5.32394 -0.00104 -0.05193 -0.00256 -0.05430 5.26964 R80 5.31821 -0.00100 -0.05158 -0.00101 -0.05242 5.26580 R81 5.32463 -0.00102 -0.05184 -0.00170 -0.05336 5.27127 R82 5.31702 -0.00104 -0.05220 -0.00187 -0.05388 5.26314 R83 5.32959 -0.00101 -0.05171 -0.00141 -0.05294 5.27665 R84 5.21699 -0.00002 -0.01200 0.00821 -0.00404 5.21296 R85 4.96162 -0.00001 -0.01145 0.00811 -0.00358 4.95804 R86 5.32500 -0.00102 -0.05189 -0.00172 -0.05342 5.27157 R87 5.31699 -0.00104 -0.05221 -0.00187 -0.05388 5.26311 R88 5.32402 -0.00104 -0.05193 -0.00256 -0.05430 5.26972 R89 5.31802 -0.00100 -0.05156 -0.00100 -0.05238 5.26564 R90 5.32941 -0.00101 -0.05170 -0.00141 -0.05293 5.27648 R91 4.96195 -0.00002 -0.01153 0.00763 -0.00414 4.95781 R92 5.32273 -0.00102 -0.05169 -0.00186 -0.05337 5.26936 R93 5.32129 -0.00103 -0.05203 -0.00213 -0.05398 5.26731 R94 5.32304 -0.00102 -0.05173 -0.00188 -0.05342 5.26962 R95 5.32165 -0.00103 -0.05206 -0.00215 -0.05403 5.26762 R96 5.32308 -0.00100 -0.05163 -0.00137 -0.05282 5.27026 R97 4.96180 -0.00001 -0.01148 0.00810 -0.00361 4.95818 R98 5.32394 -0.00104 -0.05193 -0.00256 -0.05430 5.26964 R99 5.32463 -0.00102 -0.05184 -0.00170 -0.05336 5.27127 R100 5.31821 -0.00100 -0.05158 -0.00101 -0.05242 5.26580 R101 5.31702 -0.00104 -0.05220 -0.00187 -0.05388 5.26314 R102 5.32959 -0.00101 -0.05171 -0.00141 -0.05294 5.27665 R103 5.94236 -0.00089 -0.04835 0.00113 -0.04725 5.89511 R104 5.95534 -0.00088 -0.04712 0.00027 -0.04689 5.90845 R105 5.93066 -0.00090 -0.04874 0.00073 -0.04804 5.88262 R106 5.94899 -0.00089 -0.04771 0.00039 -0.04735 5.90164 R107 5.94731 -0.00090 -0.04830 -0.00014 -0.04847 5.89884 R108 5.95577 -0.00088 -0.04792 0.00050 -0.04745 5.90832 R109 5.93864 -0.00089 -0.04821 0.00080 -0.04744 5.89119 R110 5.94864 -0.00089 -0.04767 0.00041 -0.04729 5.90134 R111 5.93873 -0.00089 -0.04821 0.00080 -0.04744 5.89128 R112 5.94453 -0.00090 -0.04810 0.00021 -0.04792 5.89661 R113 5.94255 -0.00089 -0.04837 0.00112 -0.04728 5.89527 R114 5.94735 -0.00090 -0.04830 -0.00014 -0.04846 5.89889 R115 5.93066 -0.00090 -0.04874 0.00073 -0.04804 5.88262 R116 5.95525 -0.00088 -0.04710 0.00027 -0.04686 5.90839 R117 5.94236 -0.00089 -0.04835 0.00113 -0.04725 5.89511 R118 5.95534 -0.00088 -0.04712 0.00027 -0.04689 5.90845 R119 5.94731 -0.00090 -0.04830 -0.00014 -0.04847 5.89884 R120 5.94899 -0.00089 -0.04771 0.00039 -0.04735 5.90164 R121 5.94559 -0.00086 -0.04753 0.00216 -0.04541 5.90018 R122 5.94255 -0.00089 -0.04837 0.00112 -0.04728 5.89527 R123 5.94735 -0.00090 -0.04830 -0.00014 -0.04846 5.89889 R124 5.94864 -0.00089 -0.04767 0.00041 -0.04729 5.90134 R125 5.95525 -0.00088 -0.04710 0.00027 -0.04686 5.90839 R126 5.94559 -0.00086 -0.04753 0.00216 -0.04541 5.90018 R127 5.95577 -0.00088 -0.04792 0.00050 -0.04745 5.90832 R128 5.93864 -0.00089 -0.04821 0.00080 -0.04744 5.89119 R129 5.93873 -0.00089 -0.04821 0.00080 -0.04744 5.89128 R130 5.94453 -0.00090 -0.04810 0.00021 -0.04792 5.89661 R131 5.94440 -0.00090 -0.04809 0.00021 -0.04791 5.89649 R132 5.94440 -0.00090 -0.04809 0.00021 -0.04791 5.89649 A1 1.88586 -0.00000 -0.00001 -0.00005 -0.00006 1.88580 A2 1.88371 0.00000 0.00004 -0.00001 0.00003 1.88374 A3 1.99754 -0.00006 -0.00241 -0.00067 -0.00311 1.99443 A4 1.99638 -0.00006 -0.00229 -0.00070 -0.00302 1.99336 A5 1.88459 -0.00000 0.00003 -0.00002 0.00001 1.88459 A6 1.99917 -0.00006 -0.00233 -0.00081 -0.00318 1.99599 A7 1.99553 -0.00006 -0.00236 -0.00054 -0.00293 1.99261 A8 1.88493 0.00000 0.00002 0.00005 0.00007 1.88500 A9 1.99614 -0.00006 -0.00223 -0.00063 -0.00290 1.99325 A10 1.99891 -0.00006 -0.00228 -0.00062 -0.00293 1.99597 A11 1.88415 -0.00000 -0.00004 -0.00007 -0.00011 1.88404 A12 1.99559 -0.00006 -0.00242 -0.00055 -0.00301 1.99258 A13 1.99589 -0.00006 -0.00231 -0.00059 -0.00294 1.99295 A14 1.99508 -0.00007 -0.00257 -0.00069 -0.00330 1.99179 A15 1.99911 -0.00006 -0.00226 -0.00051 -0.00280 1.99631 A16 1.88505 -0.00013 -0.00518 -0.00138 -0.00662 1.87843 A17 1.88733 -0.00013 -0.00515 -0.00147 -0.00668 1.88066 A18 1.88783 -0.00013 -0.00504 -0.00123 -0.00633 1.88150 A19 1.88884 -0.00013 -0.00505 -0.00137 -0.00648 1.88237 A20 1.88621 -0.00013 -0.00513 -0.00143 -0.00661 1.87960 A21 2.25764 0.00018 0.00718 0.00180 0.00900 2.26664 A22 2.25674 0.00018 0.00692 0.00189 0.00882 2.26556 A23 2.25927 0.00018 0.00713 0.00181 0.00896 2.26823 A24 2.25687 0.00018 0.00709 0.00201 0.00911 2.26599 A25 2.25724 0.00018 0.00708 0.00201 0.00911 2.26635 A26 1.88585 -0.00000 -0.00010 -0.00002 -0.00012 1.88573 A27 1.88431 0.00000 -0.00001 0.00007 0.00006 1.88437 A28 1.99813 -0.00006 -0.00235 -0.00068 -0.00307 1.99506 A29 1.99547 -0.00005 -0.00224 -0.00043 -0.00270 1.99276 A30 1.88444 0.00000 -0.00002 0.00006 0.00005 1.88448 A31 1.99806 -0.00006 -0.00234 -0.00068 -0.00305 1.99500 A32 1.99563 -0.00006 -0.00225 -0.00044 -0.00272 1.99291 A33 1.88480 -0.00000 -0.00004 0.00000 -0.00003 1.88477 A34 1.88490 -0.00000 -0.00004 -0.00000 -0.00004 1.88486 A35 1.99776 -0.00006 -0.00230 -0.00056 -0.00290 1.99486 A36 1.99760 -0.00006 -0.00229 -0.00056 -0.00288 1.99471 A37 1.99718 -0.00006 -0.00228 -0.00072 -0.00304 1.99414 A38 1.99836 -0.00006 -0.00228 -0.00065 -0.00297 1.99540 A39 1.99853 -0.00006 -0.00229 -0.00066 -0.00298 1.99555 A40 1.99711 -0.00006 -0.00228 -0.00072 -0.00303 1.99408 A41 1.88828 -0.00013 -0.00501 -0.00139 -0.00645 1.88182 A42 1.88899 -0.00013 -0.00504 -0.00143 -0.00653 1.88246 A43 1.88894 -0.00013 -0.00504 -0.00143 -0.00652 1.88242 A44 1.88824 -0.00013 -0.00501 -0.00139 -0.00645 1.88179 A45 1.88586 -0.00012 -0.00494 -0.00099 -0.00598 1.87988 A46 2.25519 0.00018 0.00694 0.00201 0.00896 2.26415 A47 2.25556 0.00018 0.00697 0.00181 0.00879 2.26435 A48 2.25510 0.00018 0.00695 0.00201 0.00897 2.26408 A49 2.25750 0.00018 0.00694 0.00168 0.00864 2.26614 A50 2.25744 0.00018 0.00694 0.00168 0.00864 2.26608 A51 1.88585 -0.00000 -0.00010 -0.00002 -0.00012 1.88573 A52 1.88431 0.00000 -0.00001 0.00007 0.00006 1.88437 A53 1.99813 -0.00006 -0.00235 -0.00068 -0.00307 1.99506 A54 1.99547 -0.00005 -0.00224 -0.00043 -0.00270 1.99276 A55 1.88444 0.00000 -0.00002 0.00006 0.00005 1.88448 A56 1.99806 -0.00006 -0.00234 -0.00068 -0.00305 1.99500 A57 1.99563 -0.00006 -0.00225 -0.00044 -0.00272 1.99291 A58 1.88490 -0.00000 -0.00004 -0.00000 -0.00004 1.88486 A59 1.99711 -0.00006 -0.00228 -0.00072 -0.00303 1.99408 A60 1.99853 -0.00006 -0.00229 -0.00066 -0.00298 1.99555 A61 1.88480 -0.00000 -0.00004 0.00000 -0.00003 1.88477 A62 1.99760 -0.00006 -0.00229 -0.00056 -0.00288 1.99471 A63 1.99776 -0.00006 -0.00230 -0.00056 -0.00290 1.99486 A64 1.99836 -0.00006 -0.00228 -0.00065 -0.00297 1.99540 A65 1.99718 -0.00006 -0.00228 -0.00072 -0.00304 1.99414 A66 1.88894 -0.00013 -0.00504 -0.00143 -0.00652 1.88242 A67 1.88824 -0.00013 -0.00501 -0.00139 -0.00645 1.88179 A68 1.88828 -0.00013 -0.00501 -0.00139 -0.00645 1.88182 A69 1.88899 -0.00013 -0.00504 -0.00143 -0.00653 1.88246 A70 1.88586 -0.00012 -0.00494 -0.00099 -0.00598 1.87988 A71 2.25519 0.00018 0.00694 0.00201 0.00896 2.26415 A72 2.25744 0.00018 0.00694 0.00168 0.00864 2.26608 A73 2.25556 0.00018 0.00697 0.00181 0.00879 2.26435 A74 2.25510 0.00018 0.00695 0.00201 0.00897 2.26408 A75 2.25750 0.00018 0.00694 0.00168 0.00864 2.26614 A76 1.88586 -0.00000 -0.00001 -0.00005 -0.00006 1.88580 A77 1.88371 0.00000 0.00004 -0.00001 0.00003 1.88374 A78 1.99754 -0.00006 -0.00241 -0.00067 -0.00311 1.99443 A79 1.99638 -0.00006 -0.00229 -0.00070 -0.00302 1.99336 A80 1.88459 -0.00000 0.00003 -0.00002 0.00001 1.88459 A81 1.99917 -0.00006 -0.00233 -0.00081 -0.00318 1.99599 A82 1.99553 -0.00006 -0.00236 -0.00054 -0.00293 1.99261 A83 1.88415 -0.00000 -0.00004 -0.00007 -0.00011 1.88404 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0.00000 -0.00001 0.00001 -0.00000 -0.00023 D1515 2.03217 -0.00000 -0.00006 0.00007 0.00001 2.03218 D1516 -1.01938 -0.00000 -0.00004 0.00003 -0.00001 -1.01939 D1517 -2.03477 -0.00000 -0.00001 -0.00002 -0.00003 -2.03480 D1518 -0.00238 -0.00000 -0.00005 0.00004 -0.00002 -0.00240 D1519 -0.00226 0.00000 -0.00006 0.00017 0.00012 -0.00214 D1520 1.01695 0.00000 0.00004 0.00017 0.00020 1.01715 D1521 -1.02151 -0.00000 -0.00014 0.00003 -0.00012 -1.02163 D1522 1.01559 0.00000 -0.00003 0.00017 0.00015 1.01574 D1523 2.03480 0.00000 0.00007 0.00017 0.00023 2.03503 D1524 -0.00366 -0.00000 -0.00011 0.00002 -0.00009 -0.00375 D1525 -1.01946 0.00000 -0.00006 0.00020 0.00014 -1.01932 D1526 -0.00026 0.00000 0.00003 0.00020 0.00022 -0.00003 D1527 -2.03872 -0.00000 -0.00015 0.00005 -0.00010 -2.03882 D1528 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D1529 -1.01637 0.00000 0.00007 0.00011 0.00018 -1.01619 D1530 1.01639 -0.00000 -0.00007 -0.00011 -0.00017 1.01622 D1531 -1.01693 0.00000 0.00003 -0.00002 0.00001 -1.01692 D1532 -2.03326 0.00001 0.00010 0.00008 0.00018 -2.03308 D1533 -0.00050 -0.00000 -0.00004 -0.00013 -0.00017 -0.00067 D1534 1.01682 -0.00000 -0.00002 0.00003 0.00000 1.01682 D1535 0.00049 0.00000 0.00004 0.00013 0.00017 0.00066 D1536 2.03325 -0.00001 -0.00009 -0.00008 -0.00018 2.03307 D1537 -0.00029 0.00000 0.00002 0.00023 0.00025 -0.00004 D1538 1.01636 -0.00000 -0.00003 0.00009 0.00006 1.01642 D1539 -1.01661 0.00001 0.00007 0.00025 0.00033 -1.01628 D1540 1.01639 -0.00000 -0.00003 0.00009 0.00006 1.01645 D1541 2.03304 -0.00000 -0.00007 -0.00005 -0.00012 2.03291 D1542 0.00007 0.00000 0.00003 0.00011 0.00014 0.00021 D1543 -1.01660 0.00001 0.00007 0.00025 0.00033 -1.01627 D1544 0.00005 0.00000 0.00003 0.00011 0.00014 0.00019 D1545 -2.03292 0.00001 0.00012 0.00028 0.00040 -2.03252 D1546 0.00090 -0.00000 -0.00001 -0.00009 -0.00011 0.00080 D1547 -1.01611 -0.00000 0.00002 -0.00012 -0.00010 -1.01621 D1548 1.01935 0.00001 0.00012 0.00007 0.00019 1.01954 D1549 -1.01575 -0.00000 -0.00005 -0.00012 -0.00017 -1.01593 D1550 -2.03277 -0.00000 -0.00002 -0.00014 -0.00017 -2.03294 D1551 0.00269 0.00000 0.00008 0.00004 0.00012 0.00281 D1552 1.01715 -0.00000 -0.00006 -0.00017 -0.00023 1.01692 D1553 0.00014 -0.00000 -0.00003 -0.00019 -0.00023 -0.00009 D1554 2.03559 0.00000 0.00007 -0.00001 0.00006 2.03566 D1555 0.00095 -0.00000 -0.00002 -0.00010 -0.00012 0.00083 D1556 -1.01611 -0.00000 0.00001 -0.00012 -0.00011 -1.01622 D1557 1.01938 0.00001 0.00011 0.00007 0.00018 1.01956 D1558 -1.01567 -0.00000 -0.00007 -0.00013 -0.00020 -1.01586 D1559 -2.03273 -0.00000 -0.00003 -0.00015 -0.00018 -2.03291 D1560 0.00276 0.00000 0.00006 0.00004 0.00010 0.00286 D1561 1.01718 -0.00000 -0.00007 -0.00017 -0.00024 1.01694 D1562 0.00012 -0.00000 -0.00003 -0.00019 -0.00023 -0.00011 D1563 2.03561 0.00000 0.00006 -0.00001 0.00006 2.03566 D1564 0.00292 0.00000 0.00009 -0.00009 -0.00000 0.00291 D1565 1.01787 -0.00000 0.00003 -0.00017 -0.00015 1.01772 D1566 -1.01225 0.00001 0.00019 -0.00006 0.00014 -1.01211 D1567 1.02113 0.00000 0.00007 -0.00008 -0.00000 1.02113 D1568 2.03608 -0.00000 0.00001 -0.00016 -0.00015 2.03594 D1569 0.00596 0.00001 0.00018 -0.00004 0.00014 0.00610 D1570 -1.01692 -0.00000 -0.00001 -0.00003 -0.00004 -1.01695 D1571 -0.00196 -0.00000 -0.00008 -0.00011 -0.00018 -0.00215 D1572 -2.03209 0.00000 0.00009 0.00001 0.00010 -2.03198 D1573 -0.00293 -0.00000 -0.00009 0.00009 0.00000 -0.00293 D1574 -1.01786 0.00000 -0.00003 0.00017 0.00014 -1.01772 D1575 1.01222 -0.00001 -0.00019 0.00006 -0.00014 1.01208 D1576 1.01694 0.00000 0.00000 0.00003 0.00003 1.01697 D1577 0.00201 0.00000 0.00006 0.00010 0.00017 0.00218 D1578 2.03210 -0.00000 -0.00010 -0.00001 -0.00011 2.03199 D1579 -1.02110 -0.00000 -0.00008 0.00007 -0.00000 -1.02111 D1580 -2.03603 0.00000 -0.00002 0.00015 0.00014 -2.03589 D1581 -0.00595 -0.00001 -0.00018 0.00004 -0.00014 -0.00609 D1582 0.00293 0.00000 0.00009 -0.00009 -0.00000 0.00293 D1583 -1.01222 0.00001 0.00019 -0.00006 0.00014 -1.01208 D1584 1.01786 -0.00000 0.00003 -0.00017 -0.00014 1.01772 D1585 1.02110 0.00000 0.00008 -0.00007 0.00000 1.02111 D1586 0.00595 0.00001 0.00018 -0.00004 0.00014 0.00609 D1587 2.03603 -0.00000 0.00002 -0.00015 -0.00014 2.03589 D1588 -1.01694 -0.00000 -0.00000 -0.00003 -0.00003 -1.01697 D1589 -2.03210 0.00000 0.00010 0.00001 0.00011 -2.03199 D1590 -0.00201 -0.00000 -0.00006 -0.00010 -0.00017 -0.00218 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.065597 0.001800 NO RMS Displacement 0.006199 0.001200 NO Predicted change in Energy=-2.987100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.233872 1.287568 -0.491021 2 29 0 0.000078 -2.577717 -0.491416 3 29 0 -0.000078 2.577717 0.491416 4 29 0 -2.233872 -1.287568 0.491021 5 29 0 2.233740 -1.287637 0.491162 6 29 0 -2.233740 1.287637 -0.491162 7 29 0 -0.000090 -1.591764 2.085514 8 29 0 -1.378825 0.797553 2.084817 9 29 0 -1.379017 -0.797581 -2.084773 10 29 0 1.378825 -0.797553 -2.084817 11 29 0 0.000090 1.591764 -2.085514 12 29 0 1.379017 0.797581 2.084773 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.556456 3.818131 -1.455960 15 50 0 2.523351 3.261923 1.457350 16 50 0 4.087042 -0.558617 -1.460061 17 50 0 4.087074 0.558597 1.460063 18 50 0 2.525265 1.453505 -3.257540 19 50 0 2.523426 -3.261825 -1.457422 20 50 0 1.556491 -3.818144 1.455947 21 50 0 -1.556456 -3.818131 1.455960 22 50 0 -2.523351 -3.261923 -1.457350 23 50 0 -0.000009 -2.913735 -3.261646 24 50 0 -2.523426 3.261825 1.457422 25 50 0 -1.556491 3.818144 -1.455947 26 50 0 0.000009 2.913735 3.261646 27 50 0 -4.087042 0.558617 1.460061 28 50 0 -4.087074 -0.558597 -1.460063 29 50 0 -2.525265 -1.453505 3.257540 30 50 0 2.525264 -1.453565 3.257554 31 50 0 -2.525264 1.453565 -3.257554 32 50 0 0.000054 -0.002407 4.377220 33 50 0 -0.000054 0.002407 -4.377220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.464332 0.000000 3 Cu 2.760471 5.248281 0.000000 4 Cu 5.249425 2.760471 4.464332 0.000000 5 Cu 2.756150 2.760256 4.464404 4.467612 0.000000 6 Cu 4.467612 4.464404 2.760256 2.756150 5.249321 7 Cu 4.463146 2.759107 4.463823 2.761290 2.761241 8 Cu 4.463925 4.464392 2.758415 2.760257 4.465241 9 Cu 4.465519 2.758546 4.464400 2.757821 4.464035 10 Cu 2.760257 2.758415 4.464392 4.463925 2.758029 11 Cu 2.761290 4.463823 2.759107 4.463146 4.463115 12 Cu 2.757821 4.464400 2.758546 4.465519 2.760124 13 Sn 2.624713 2.624141 2.624141 2.624713 2.624661 14 Sn 2.791729 6.652783 2.784546 6.650224 5.506256 15 Sn 2.788911 6.653269 2.787267 6.653031 4.660030 16 Sn 2.789566 4.660290 5.509029 6.655226 2.788093 17 Sn 2.787918 5.508926 4.660465 6.655954 2.789658 18 Sn 2.786768 5.502614 4.657884 6.649404 4.653129 19 Sn 4.659908 2.787195 6.653292 5.506905 2.788963 20 Sn 5.506162 2.784475 6.652839 4.658514 2.791585 21 Sn 6.650224 2.784546 6.652783 2.791729 4.658307 22 Sn 6.653031 2.787267 6.653269 2.788911 5.506761 23 Sn 5.506136 2.790534 6.651430 4.660158 4.660193 24 Sn 5.506905 6.653292 2.787195 4.659908 6.652961 25 Sn 4.658514 6.652839 2.784475 5.506162 6.650269 26 Sn 4.660158 6.651430 2.790534 5.506136 5.506057 27 Sn 6.655226 5.509029 4.660290 2.789566 6.655802 28 Sn 6.655954 4.660465 5.508926 2.787918 6.655183 29 Sn 6.649404 4.657884 5.502614 2.786768 5.507131 30 Sn 4.653013 4.657796 5.502736 5.507326 2.786655 31 Sn 5.507326 5.502736 4.657796 4.653013 6.649449 32 Sn 5.509423 5.507798 4.664387 4.663111 4.662898 33 Sn 4.663111 4.664387 5.507798 5.509423 5.509554 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.463115 0.000000 8 Cu 2.758029 2.758577 0.000000 9 Cu 2.760124 4.463570 4.464295 0.000000 10 Cu 4.465241 4.463612 5.247365 2.757842 0.000000 11 Cu 2.761241 5.247125 4.463612 2.758788 2.758577 12 Cu 4.464035 2.758788 2.757842 5.247515 4.464295 13 Sn 2.624661 2.623563 2.623682 2.623758 2.623682 14 Sn 4.658307 6.650702 5.502441 5.506106 4.661711 15 Sn 5.506761 5.506416 4.657661 6.652420 5.507833 16 Sn 6.655802 5.508461 6.654401 5.506829 2.789596 17 Sn 6.655183 4.660488 5.506674 6.654565 4.662609 18 Sn 5.507131 6.648256 6.649283 4.656844 2.785116 19 Sn 6.652961 4.659359 6.652335 4.657803 2.788614 20 Sn 6.650269 2.788560 5.506017 5.502518 4.657525 21 Sn 5.506256 2.788426 4.661711 4.657466 5.502441 22 Sn 4.660030 4.659202 5.507833 2.788572 4.657661 23 Sn 5.506057 5.508150 6.652778 2.786539 2.786456 24 Sn 2.788963 5.506273 2.788614 5.507776 6.652335 25 Sn 2.791585 6.650672 4.657525 4.661742 5.506017 26 Sn 4.660193 4.656480 2.786456 6.652802 6.652778 27 Sn 2.788093 4.660312 2.789596 4.662459 6.654401 28 Sn 2.789658 5.508356 4.662609 2.789435 5.506674 29 Sn 4.653129 2.787341 2.785116 5.503129 6.649283 30 Sn 6.649449 2.787506 4.656689 6.649375 5.503235 31 Sn 2.786655 6.648226 5.503235 2.785131 4.656689 32 Sn 5.509554 2.788902 2.792196 6.655186 6.655162 33 Sn 4.662898 6.656448 6.655162 2.792281 2.792196 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.463570 0.000000 13 Sn 2.623563 2.623758 0.000000 14 Sn 2.788426 4.657466 4.372699 0.000000 15 Sn 4.659202 2.788572 4.373935 3.119556 0.000000 16 Sn 4.660312 4.662459 4.375813 5.055671 5.054992 17 Sn 5.508356 2.789435 4.375841 5.052898 3.123013 18 Sn 2.787341 5.503129 4.370493 3.126617 5.049809 19 Sn 5.506273 5.507776 4.373929 7.145684 7.145291 20 Sn 6.650672 4.661742 4.372719 8.172631 7.145780 21 Sn 6.650702 5.506106 4.372699 8.745398 8.171412 22 Sn 5.506416 6.652420 4.373935 8.171412 8.747870 23 Sn 4.656480 6.652802 4.373578 7.141506 8.171598 24 Sn 4.659359 4.657803 4.373929 5.044076 5.046776 25 Sn 2.788560 5.502518 4.372719 3.112947 5.043986 26 Sn 5.508150 2.786539 4.373578 5.049382 3.121533 27 Sn 5.508461 5.506829 4.375813 7.139795 7.141789 28 Sn 4.660488 6.654565 4.375841 7.141792 8.173456 29 Sn 6.648256 4.656844 4.370493 8.165027 7.138940 30 Sn 6.648226 2.785131 4.370523 7.137687 5.047431 31 Sn 2.787506 6.649375 4.370523 5.049491 7.140658 32 Sn 6.656448 2.792281 4.377220 7.144570 5.054553 33 Sn 2.788902 6.655186 4.377220 5.051360 7.143824 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.126546 0.000000 18 Sn 3.117485 5.049345 0.000000 19 Sn 3.122856 5.054932 5.047253 0.000000 20 Sn 5.052851 5.055663 7.137631 3.119643 0.000000 21 Sn 7.139795 7.141792 8.165027 5.044076 3.112947 22 Sn 7.141789 8.173456 7.138940 5.046776 5.043986 23 Sn 5.049383 7.145339 5.044781 3.121556 5.049389 24 Sn 8.173479 7.141859 7.140740 8.747859 8.171394 25 Sn 7.141815 7.139859 5.049553 8.171394 8.745438 26 Sn 7.145319 5.049403 7.142057 8.171583 7.141525 27 Sn 8.751626 8.174115 8.171853 8.173479 7.141815 28 Sn 8.174115 8.751682 7.141604 7.141859 7.139859 29 Sn 8.171853 7.141604 8.740986 7.140740 5.049553 30 Sn 5.049354 3.117534 7.134249 5.049833 3.126587 31 Sn 7.141600 8.171896 5.050529 7.138952 8.165092 32 Sn 7.147495 5.052550 8.172266 7.143826 5.051355 33 Sn 5.052615 7.147575 3.120354 5.054540 7.144598 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.119556 0.000000 23 Sn 5.049382 3.121533 0.000000 24 Sn 7.145684 7.145291 8.171583 0.000000 25 Sn 8.172631 7.145780 7.141525 3.119643 0.000000 26 Sn 7.141506 8.171598 8.747156 3.121556 5.049389 27 Sn 5.055671 5.054992 7.145319 3.122856 5.052851 28 Sn 5.052898 3.123013 5.049403 5.054932 5.055663 29 Sn 3.126617 5.049809 7.142057 5.047253 7.137631 30 Sn 5.049491 7.140658 7.142063 7.138952 8.165092 31 Sn 7.137687 5.047431 5.044823 5.049833 3.126587 32 Sn 5.051360 7.143824 8.174846 5.054540 7.144598 33 Sn 7.144570 5.054553 3.122241 7.143826 5.051355 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.049383 0.000000 28 Sn 7.145339 3.126546 0.000000 29 Sn 5.044781 3.117485 5.049345 0.000000 30 Sn 5.044823 7.141600 8.171896 5.050529 0.000000 31 Sn 7.142063 5.049354 3.117534 7.134249 8.741045 32 Sn 3.122241 5.052615 7.147575 3.120354 3.120288 33 Sn 8.174846 7.147495 5.052550 8.172266 8.172323 31 32 33 31 Sn 0.000000 32 Sn 8.172323 0.000000 33 Sn 3.120288 8.754441 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.233872 1.287568 -0.491021 2 29 0 0.000078 -2.577717 -0.491416 3 29 0 -0.000078 2.577717 0.491416 4 29 0 -2.233872 -1.287568 0.491021 5 29 0 2.233740 -1.287637 0.491162 6 29 0 -2.233740 1.287637 -0.491162 7 29 0 -0.000090 -1.591764 2.085514 8 29 0 -1.378825 0.797553 2.084817 9 29 0 -1.379017 -0.797581 -2.084773 10 29 0 1.378825 -0.797553 -2.084817 11 29 0 0.000090 1.591764 -2.085514 12 29 0 1.379017 0.797581 2.084773 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.556456 3.818131 -1.455960 15 50 0 2.523351 3.261923 1.457350 16 50 0 4.087042 -0.558617 -1.460061 17 50 0 4.087074 0.558597 1.460063 18 50 0 2.525265 1.453505 -3.257540 19 50 0 2.523426 -3.261825 -1.457422 20 50 0 1.556491 -3.818144 1.455947 21 50 0 -1.556456 -3.818131 1.455960 22 50 0 -2.523351 -3.261923 -1.457350 23 50 0 -0.000009 -2.913735 -3.261646 24 50 0 -2.523426 3.261825 1.457422 25 50 0 -1.556491 3.818144 -1.455947 26 50 0 0.000009 2.913735 3.261646 27 50 0 -4.087042 0.558617 1.460061 28 50 0 -4.087074 -0.558597 -1.460063 29 50 0 -2.525265 -1.453505 3.257540 30 50 0 2.525264 -1.453565 3.257554 31 50 0 -2.525264 1.453565 -3.257554 32 50 0 0.000054 -0.002407 4.377220 33 50 0 -0.000054 0.002407 -4.377220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0150748 0.0150673 0.0150646 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 38279.1773858421 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 108263 LenP2D= 267689. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.11D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 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 50. 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 50. 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/general/lustre/u6021378/737201/notchpeak.peaks/Gau-202479.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) Virtual (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) ExpMin= 3.88D-02 ExpMax= 3.78D+05 ExpMxC= 3.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 43001388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3096 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 477. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2890 1459. Rare condition: small coef for last iteration: 0.000D+00 Error on total polarization charges = 0.33703 SCF Done: E(RCAM-B3LYP) = -24190.2655742 A.U. after 16 cycles NFock= 16 Conv=0.70D-09 -V/T= 2.1310 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 108263 LenP2D= 267689. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002601666 0.001465147 -0.000655575 2 29 -0.000006102 -0.002828437 -0.000614693 3 29 0.000006102 0.002828437 0.000614693 4 29 -0.002601666 -0.001465147 0.000655575 5 29 0.002611944 -0.001461771 0.000646160 6 29 -0.002611944 0.001461771 -0.000646160 7 29 0.000006907 -0.001725750 0.002200308 8 29 -0.001578674 0.000959452 0.002388611 9 29 -0.001565792 -0.000957375 -0.002391712 10 29 0.001578674 -0.000959452 -0.002388611 11 29 -0.000006907 0.001725750 -0.002200308 12 29 0.001565792 0.000957375 0.002391712 13 50 0.000000000 0.000000000 -0.000000000 14 50 -0.000003694 -0.000267649 0.000079764 15 50 -0.000176711 -0.000314405 0.000010751 16 50 -0.000254939 0.000097029 0.000138417 17 50 -0.000254665 -0.000097597 -0.000138180 18 50 -0.000245510 -0.000050271 0.000106674 19 50 -0.000178951 0.000312552 -0.000008708 20 50 -0.000005776 0.000268213 -0.000078565 21 50 0.000003694 0.000267649 -0.000079764 22 50 0.000176711 0.000314405 -0.000010751 23 50 -0.000000923 -0.000049752 0.000254623 24 50 0.000178951 -0.000312552 0.000008708 25 50 0.000005776 -0.000268213 0.000078565 26 50 0.000000923 0.000049752 -0.000254623 27 50 0.000254939 -0.000097029 -0.000138417 28 50 0.000254665 0.000097597 0.000138180 29 50 0.000245510 0.000050271 -0.000106674 30 50 -0.000246617 0.000051581 -0.000105272 31 50 0.000246617 -0.000051581 0.000105272 32 50 -0.000000207 -0.000039825 -0.000242410 33 50 0.000000207 0.000039825 0.000242410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828437 RMS 0.001044520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512089 RMS 0.000083289 Search for a local minimum. Step number 3 out of a maximum of 198 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 DE= -2.95D-03 DEPred=-2.99D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 8.4853D-01 1.6188D+00 Trust test= 9.86D-01 RLast= 5.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.01749 0.02502 0.02504 0.02506 0.02506 Eigenvalues --- 0.02509 0.02520 0.02521 0.02523 0.03412 Eigenvalues --- 0.03415 0.03419 0.03420 0.03424 0.03450 Eigenvalues --- 0.03451 0.03452 0.03458 0.03463 0.03548 Eigenvalues --- 0.03553 0.03554 0.03557 0.03810 0.03811 Eigenvalues --- 0.03814 0.03827 0.03829 0.03830 0.03833 Eigenvalues --- 0.04249 0.04253 0.04256 0.04256 0.04263 Eigenvalues --- 0.04308 0.04311 0.04314 0.04424 0.04426 Eigenvalues --- 0.04434 0.04472 0.04476 0.04482 0.04651 Eigenvalues --- 0.04652 0.04655 0.04656 0.04657 0.04698 Eigenvalues --- 0.04704 0.04708 0.04709 0.04871 0.04877 Eigenvalues --- 0.04877 0.04886 0.04889 0.05026 0.05028 Eigenvalues --- 0.05029 0.05113 0.05120 0.05125 0.05126 Eigenvalues --- 0.05304 0.05305 0.05311 0.05671 0.05673 Eigenvalues --- 0.05676 0.05679 0.05681 0.05830 0.05832 Eigenvalues --- 0.05835 0.06246 0.06247 0.06249 0.06273 Eigenvalues --- 0.06273 0.06274 0.06277 0.06395 0.06730 Eigenvalues --- 0.06732 0.06733 0.06737 0.07000 0.07002 Eigenvalues --- 0.07005 0.07005 0.07007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.86870707D-04. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.05629 0.00000 -0.05629 Iteration 1 RMS(Cart)= 0.00057355 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000809 ClnCor: largest displacement from symmetrization is 1.09D-07 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21653 0.00051 -0.00055 0.00867 0.00810 5.22463 R2 5.20837 0.00049 -0.00061 0.00846 0.00782 5.21619 R3 5.21613 0.00050 -0.00058 0.00863 0.00803 5.22416 R4 5.21808 0.00050 -0.00058 0.00850 0.00789 5.22597 R5 5.21153 0.00051 -0.00057 0.00879 0.00820 5.21973 R6 4.95999 0.00048 -0.00055 0.00824 0.00766 4.96765 R7 5.27560 -0.00001 -0.00456 0.00046 -0.00408 5.27152 R8 5.27028 0.00001 -0.00451 0.00081 -0.00368 5.26660 R9 5.27152 -0.00001 -0.00459 0.00029 -0.00428 5.26724 R10 5.26840 0.00001 -0.00456 0.00084 -0.00370 5.26470 R11 5.26623 0.00002 -0.00457 0.00113 -0.00342 5.26281 R12 5.21653 0.00051 -0.00055 0.00867 0.00810 5.22463 R13 5.21613 0.00051 -0.00055 0.00869 0.00812 5.22425 R14 5.21396 0.00050 -0.00055 0.00852 0.00794 5.22190 R15 5.21290 0.00048 -0.00062 0.00831 0.00766 5.22056 R16 5.21265 0.00048 -0.00061 0.00832 0.00768 5.22033 R17 4.95891 0.00046 -0.00055 0.00791 0.00734 4.96624 R18 5.26703 0.00001 -0.00458 0.00091 -0.00364 5.26339 R19 5.26190 0.00002 -0.00460 0.00102 -0.00356 5.25834 R20 5.26203 0.00002 -0.00460 0.00102 -0.00356 5.25847 R21 5.26717 0.00001 -0.00458 0.00091 -0.00365 5.26352 R22 5.27335 0.00002 -0.00458 0.00052 -0.00404 5.26930 R23 5.21613 0.00051 -0.00055 0.00869 0.00812 5.22425 R24 5.21265 0.00048 -0.00061 0.00832 0.00768 5.22033 R25 5.21396 0.00050 -0.00055 0.00852 0.00794 5.22190 R26 5.21290 0.00048 -0.00062 0.00831 0.00766 5.22056 R27 4.95891 0.00046 -0.00055 0.00791 0.00734 4.96624 R28 5.26203 0.00002 -0.00460 0.00102 -0.00356 5.25847 R29 5.26717 0.00001 -0.00458 0.00091 -0.00365 5.26352 R30 5.26703 0.00001 -0.00458 0.00091 -0.00364 5.26339 R31 5.26190 0.00002 -0.00460 0.00102 -0.00356 5.25834 R32 5.27335 0.00002 -0.00458 0.00052 -0.00404 5.26930 R33 5.20837 0.00049 -0.00061 0.00846 0.00782 5.21619 R34 5.21808 0.00050 -0.00058 0.00850 0.00789 5.22597 R35 5.21613 0.00050 -0.00058 0.00863 0.00803 5.22416 R36 5.21153 0.00051 -0.00057 0.00879 0.00820 5.21973 R37 4.95999 0.00048 -0.00055 0.00824 0.00766 4.96765 R38 5.27560 -0.00001 -0.00456 0.00046 -0.00408 5.27152 R39 5.27028 0.00001 -0.00451 0.00081 -0.00368 5.26660 R40 5.27152 -0.00001 -0.00459 0.00029 -0.00428 5.26724 R41 5.26840 0.00001 -0.00456 0.00084 -0.00370 5.26470 R42 5.26623 0.00002 -0.00457 0.00113 -0.00342 5.26281 R43 5.21799 0.00050 -0.00058 0.00851 0.00790 5.22589 R44 5.21192 0.00051 -0.00057 0.00877 0.00818 5.22010 R45 5.21588 0.00050 -0.00057 0.00864 0.00805 5.22392 R46 4.95989 0.00048 -0.00055 0.00824 0.00767 4.96756 R47 5.26873 0.00001 -0.00456 0.00082 -0.00373 5.26501 R48 5.27169 -0.00001 -0.00459 0.00028 -0.00430 5.26739 R49 5.27038 0.00001 -0.00451 0.00081 -0.00369 5.26669 R50 5.27533 -0.00001 -0.00455 0.00048 -0.00406 5.27127 R51 5.26601 0.00003 -0.00456 0.00114 -0.00340 5.26261 R52 5.21192 0.00051 -0.00057 0.00877 0.00818 5.22010 R53 5.21588 0.00050 -0.00057 0.00864 0.00805 5.22392 R54 5.21799 0.00050 -0.00058 0.00851 0.00790 5.22589 R55 4.95989 0.00048 -0.00055 0.00824 0.00767 4.96756 R56 5.27038 0.00001 -0.00451 0.00081 -0.00369 5.26669 R57 5.27533 -0.00001 -0.00455 0.00048 -0.00406 5.27127 R58 5.26873 0.00001 -0.00456 0.00082 -0.00373 5.26501 R59 5.27169 -0.00001 -0.00459 0.00028 -0.00430 5.26739 R60 5.26601 0.00003 -0.00456 0.00114 -0.00340 5.26261 R61 5.21296 0.00049 -0.00059 0.00845 0.00783 5.22079 R62 5.21335 0.00049 -0.00059 0.00842 0.00781 5.22116 R63 4.95781 0.00046 -0.00058 0.00785 0.00725 4.96507 R64 5.26962 0.00001 -0.00455 0.00088 -0.00365 5.26596 R65 5.26936 0.00001 -0.00455 0.00090 -0.00363 5.26573 R66 5.26731 0.00001 -0.00459 0.00063 -0.00394 5.26337 R67 5.26762 0.00001 -0.00459 0.00061 -0.00397 5.26366 R68 5.27026 0.00002 -0.00451 0.00100 -0.00350 5.26677 R69 5.21157 0.00050 -0.00060 0.00855 0.00792 5.21949 R70 4.95804 0.00048 -0.00054 0.00828 0.00771 4.96575 R71 5.26972 -0.00002 -0.00461 0.00014 -0.00445 5.26527 R72 5.26564 0.00003 -0.00449 0.00126 -0.00321 5.26243 R73 5.27157 0.00001 -0.00456 0.00082 -0.00371 5.26786 R74 5.26311 0.00001 -0.00459 0.00095 -0.00362 5.25949 R75 5.27648 0.00002 -0.00452 0.00083 -0.00367 5.27281 R76 5.21157 0.00050 -0.00060 0.00855 0.00792 5.21949 R77 5.21335 0.00049 -0.00059 0.00842 0.00781 5.22116 R78 4.95818 0.00048 -0.00055 0.00827 0.00770 4.96588 R79 5.26964 -0.00002 -0.00461 0.00014 -0.00445 5.26519 R80 5.26580 0.00003 -0.00449 0.00125 -0.00322 5.26258 R81 5.27127 0.00001 -0.00455 0.00084 -0.00369 5.26758 R82 5.26314 0.00001 -0.00459 0.00095 -0.00362 5.25952 R83 5.27665 0.00002 -0.00452 0.00082 -0.00368 5.27297 R84 5.21296 0.00049 -0.00059 0.00845 0.00783 5.22079 R85 4.95804 0.00048 -0.00054 0.00828 0.00771 4.96575 R86 5.27157 0.00001 -0.00456 0.00082 -0.00371 5.26786 R87 5.26311 0.00001 -0.00459 0.00095 -0.00362 5.25949 R88 5.26972 -0.00002 -0.00461 0.00014 -0.00445 5.26527 R89 5.26564 0.00003 -0.00449 0.00126 -0.00321 5.26243 R90 5.27648 0.00002 -0.00452 0.00083 -0.00367 5.27281 R91 4.95781 0.00046 -0.00058 0.00785 0.00725 4.96507 R92 5.26936 0.00001 -0.00455 0.00090 -0.00363 5.26573 R93 5.26731 0.00001 -0.00459 0.00063 -0.00394 5.26337 R94 5.26962 0.00001 -0.00455 0.00088 -0.00365 5.26596 R95 5.26762 0.00001 -0.00459 0.00061 -0.00397 5.26366 R96 5.27026 0.00002 -0.00451 0.00100 -0.00350 5.26677 R97 4.95818 0.00048 -0.00055 0.00827 0.00770 4.96588 R98 5.26964 -0.00002 -0.00461 0.00014 -0.00445 5.26519 R99 5.27127 0.00001 -0.00455 0.00084 -0.00369 5.26758 R100 5.26580 0.00003 -0.00449 0.00125 -0.00322 5.26258 R101 5.26314 0.00001 -0.00459 0.00095 -0.00362 5.25952 R102 5.27665 0.00002 -0.00452 0.00082 -0.00368 5.27297 R103 5.89511 0.00015 -0.00410 0.00320 -0.00091 5.89420 R104 5.90845 0.00012 -0.00404 0.00251 -0.00154 5.90691 R105 5.88262 0.00016 -0.00416 0.00359 -0.00058 5.88204 R106 5.90164 0.00012 -0.00409 0.00262 -0.00147 5.90017 R107 5.89884 0.00012 -0.00417 0.00233 -0.00184 5.89700 R108 5.90832 0.00013 -0.00410 0.00253 -0.00158 5.90674 R109 5.89119 0.00014 -0.00411 0.00317 -0.00094 5.89025 R110 5.90134 0.00012 -0.00408 0.00264 -0.00145 5.89989 R111 5.89128 0.00014 -0.00411 0.00317 -0.00094 5.89034 R112 5.89661 0.00012 -0.00413 0.00247 -0.00167 5.89494 R113 5.89527 0.00015 -0.00410 0.00319 -0.00092 5.89435 R114 5.89889 0.00012 -0.00417 0.00234 -0.00184 5.89705 R115 5.88262 0.00016 -0.00416 0.00359 -0.00058 5.88204 R116 5.90839 0.00012 -0.00404 0.00252 -0.00153 5.90686 R117 5.89511 0.00015 -0.00410 0.00320 -0.00091 5.89420 R118 5.90845 0.00012 -0.00404 0.00251 -0.00154 5.90691 R119 5.89884 0.00012 -0.00417 0.00233 -0.00184 5.89700 R120 5.90164 0.00012 -0.00409 0.00262 -0.00147 5.90017 R121 5.90018 0.00017 -0.00397 0.00381 -0.00017 5.90001 R122 5.89527 0.00015 -0.00410 0.00319 -0.00092 5.89435 R123 5.89889 0.00012 -0.00417 0.00234 -0.00184 5.89705 R124 5.90134 0.00012 -0.00408 0.00264 -0.00145 5.89989 R125 5.90839 0.00012 -0.00404 0.00252 -0.00153 5.90686 R126 5.90018 0.00017 -0.00397 0.00381 -0.00017 5.90001 R127 5.90832 0.00013 -0.00410 0.00253 -0.00158 5.90674 R128 5.89119 0.00014 -0.00411 0.00317 -0.00094 5.89025 R129 5.89128 0.00014 -0.00411 0.00317 -0.00094 5.89034 R130 5.89661 0.00012 -0.00413 0.00247 -0.00167 5.89494 R131 5.89649 0.00012 -0.00413 0.00247 -0.00167 5.89482 R132 5.89649 0.00012 -0.00413 0.00247 -0.00167 5.89482 A1 1.88580 -0.00000 -0.00000 -0.00008 -0.00008 1.88571 A2 1.88374 -0.00000 0.00000 -0.00003 -0.00003 1.88371 A3 1.99443 -0.00003 -0.00025 -0.00052 -0.00077 1.99366 A4 1.99336 -0.00003 -0.00024 -0.00056 -0.00080 1.99256 A5 1.88459 -0.00000 0.00000 -0.00002 -0.00002 1.88458 A6 1.99599 -0.00004 -0.00025 -0.00067 -0.00093 1.99507 A7 1.99261 -0.00003 -0.00023 -0.00038 -0.00062 1.99198 A8 1.88500 0.00000 0.00000 0.00002 0.00003 1.88503 A9 1.99325 -0.00003 -0.00023 -0.00047 -0.00070 1.99255 A10 1.99597 -0.00003 -0.00023 -0.00052 -0.00076 1.99521 A11 1.88404 -0.00000 -0.00001 -0.00008 -0.00009 1.88395 A12 1.99258 -0.00003 -0.00024 -0.00041 -0.00066 1.99192 A13 1.99295 -0.00003 -0.00023 -0.00044 -0.00068 1.99227 A14 1.99179 -0.00003 -0.00026 -0.00052 -0.00079 1.99100 A15 1.99631 -0.00003 -0.00022 -0.00040 -0.00063 1.99568 A16 1.87843 -0.00007 -0.00053 -0.00103 -0.00156 1.87687 A17 1.88066 -0.00007 -0.00053 -0.00115 -0.00168 1.87897 A18 1.88150 -0.00006 -0.00051 -0.00096 -0.00147 1.88003 A19 1.88237 -0.00007 -0.00052 -0.00111 -0.00163 1.88074 A20 1.87960 -0.00007 -0.00053 -0.00111 -0.00164 1.87796 A21 2.26664 0.00009 0.00072 0.00136 0.00209 2.26873 A22 2.26556 0.00009 0.00070 0.00146 0.00216 2.26772 A23 2.26823 0.00009 0.00072 0.00136 0.00208 2.27030 A24 2.26599 0.00010 0.00072 0.00155 0.00227 2.26826 A25 2.26635 0.00010 0.00072 0.00158 0.00231 2.26866 A26 1.88573 0.00000 -0.00001 0.00003 0.00002 1.88575 A27 1.88437 0.00001 0.00000 0.00011 0.00011 1.88448 A28 1.99506 -0.00003 -0.00024 -0.00050 -0.00075 1.99431 A29 1.99276 -0.00002 -0.00022 -0.00033 -0.00055 1.99221 A30 1.88448 0.00001 0.00000 0.00010 0.00010 1.88459 A31 1.99500 -0.00003 -0.00024 -0.00049 -0.00074 1.99426 A32 1.99291 -0.00002 -0.00022 -0.00034 -0.00056 1.99235 A33 1.88477 0.00000 -0.00000 0.00004 0.00004 1.88481 A34 1.88486 0.00000 -0.00000 0.00004 0.00003 1.88489 A35 1.99486 -0.00003 -0.00023 -0.00046 -0.00069 1.99417 A36 1.99471 -0.00003 -0.00023 -0.00045 -0.00069 1.99403 A37 1.99414 -0.00003 -0.00024 -0.00056 -0.00080 1.99333 A38 1.99540 -0.00003 -0.00023 -0.00055 -0.00079 1.99461 A39 1.99555 -0.00003 -0.00024 -0.00055 -0.00079 1.99475 A40 1.99408 -0.00003 -0.00024 -0.00056 -0.00080 1.99327 A41 1.88182 -0.00007 -0.00051 -0.00109 -0.00161 1.88021 A42 1.88246 -0.00007 -0.00052 -0.00111 -0.00163 1.88084 A43 1.88242 -0.00007 -0.00052 -0.00110 -0.00163 1.88079 A44 1.88179 -0.00007 -0.00051 -0.00109 -0.00161 1.88018 A45 1.87988 -0.00005 -0.00048 -0.00076 -0.00125 1.87863 A46 2.26415 0.00009 0.00071 0.00157 0.00228 2.26643 A47 2.26435 0.00009 0.00070 0.00142 0.00212 2.26648 A48 2.26408 0.00009 0.00071 0.00157 0.00229 2.26636 A49 2.26614 0.00008 0.00069 0.00125 0.00194 2.26808 A50 2.26608 0.00008 0.00069 0.00125 0.00194 2.26802 A51 1.88573 0.00000 -0.00001 0.00003 0.00002 1.88575 A52 1.88437 0.00001 0.00000 0.00011 0.00011 1.88448 A53 1.99506 -0.00003 -0.00024 -0.00050 -0.00075 1.99431 A54 1.99276 -0.00002 -0.00022 -0.00033 -0.00055 1.99221 A55 1.88448 0.00001 0.00000 0.00010 0.00010 1.88459 A56 1.99500 -0.00003 -0.00024 -0.00049 -0.00074 1.99426 A57 1.99291 -0.00002 -0.00022 -0.00034 -0.00056 1.99235 A58 1.88486 0.00000 -0.00000 0.00004 0.00003 1.88489 A59 1.99408 -0.00003 -0.00024 -0.00056 -0.00080 1.99327 A60 1.99555 -0.00003 -0.00024 -0.00055 -0.00079 1.99475 A61 1.88477 0.00000 -0.00000 0.00004 0.00004 1.88481 A62 1.99471 -0.00003 -0.00023 -0.00045 -0.00069 1.99403 A63 1.99486 -0.00003 -0.00023 -0.00046 -0.00069 1.99417 A64 1.99540 -0.00003 -0.00023 -0.00055 -0.00079 1.99461 A65 1.99414 -0.00003 -0.00024 -0.00056 -0.00080 1.99333 A66 1.88242 -0.00007 -0.00052 -0.00110 -0.00163 1.88079 A67 1.88179 -0.00007 -0.00051 -0.00109 -0.00161 1.88018 A68 1.88182 -0.00007 -0.00051 -0.00109 -0.00161 1.88021 A69 1.88246 -0.00007 -0.00052 -0.00111 -0.00163 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-0.00240 0.00000 -0.00000 0.00012 0.00011 -0.00228 D1519 -0.00214 0.00001 0.00001 0.00026 0.00026 -0.00188 D1520 1.01715 0.00000 0.00001 0.00019 0.00020 1.01735 D1521 -1.02163 0.00001 -0.00001 0.00021 0.00019 -1.02144 D1522 1.01574 0.00001 0.00001 0.00020 0.00021 1.01595 D1523 2.03503 0.00000 0.00002 0.00014 0.00015 2.03518 D1524 -0.00375 0.00000 -0.00001 0.00015 0.00014 -0.00361 D1525 -1.01932 0.00001 0.00001 0.00026 0.00027 -1.01905 D1526 -0.00003 0.00001 0.00001 0.00020 0.00021 0.00018 D1527 -2.03882 0.00001 -0.00001 0.00021 0.00020 -2.03862 D1528 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D1529 -1.01619 0.00000 0.00001 0.00002 0.00004 -1.01615 D1530 1.01622 -0.00000 -0.00001 -0.00002 -0.00003 1.01619 D1531 -1.01692 0.00000 0.00000 -0.00003 -0.00003 -1.01695 D1532 -2.03308 0.00000 0.00001 -0.00001 -0.00000 -2.03308 D1533 -0.00067 0.00000 -0.00001 -0.00006 -0.00007 -0.00074 D1534 1.01682 -0.00000 -0.00000 0.00004 0.00004 1.01686 D1535 0.00066 -0.00000 0.00001 0.00006 0.00007 0.00073 D1536 2.03307 -0.00000 -0.00001 0.00002 0.00000 2.03307 D1537 -0.00004 0.00001 0.00001 0.00025 0.00026 0.00023 D1538 1.01642 0.00000 0.00000 0.00014 0.00014 1.01656 D1539 -1.01628 0.00001 0.00002 0.00023 0.00025 -1.01604 D1540 1.01645 0.00000 0.00000 0.00014 0.00014 1.01660 D1541 2.03291 -0.00000 -0.00001 0.00003 0.00002 2.03294 D1542 0.00021 0.00000 0.00001 0.00012 0.00013 0.00034 D1543 -1.01627 0.00001 0.00002 0.00022 0.00025 -1.01602 D1544 0.00019 0.00000 0.00001 0.00012 0.00013 0.00031 D1545 -2.03252 0.00001 0.00003 0.00020 0.00023 -2.03229 D1546 0.00080 -0.00000 -0.00001 -0.00013 -0.00013 0.00066 D1547 -1.01621 -0.00000 -0.00001 -0.00015 -0.00015 -1.01636 D1548 1.01954 -0.00000 0.00001 -0.00005 -0.00004 1.01950 D1549 -1.01593 -0.00001 -0.00001 -0.00015 -0.00016 -1.01609 D1550 -2.03294 -0.00000 -0.00001 -0.00017 -0.00018 -2.03312 D1551 0.00281 -0.00000 0.00001 -0.00008 -0.00007 0.00274 D1552 1.01692 -0.00001 -0.00001 -0.00017 -0.00019 1.01673 D1553 -0.00009 -0.00000 -0.00001 -0.00019 -0.00021 -0.00029 D1554 2.03566 -0.00000 0.00001 -0.00010 -0.00009 2.03557 D1555 0.00083 -0.00000 -0.00001 -0.00013 -0.00014 0.00069 D1556 -1.01622 -0.00000 -0.00001 -0.00015 -0.00015 -1.01637 D1557 1.01956 -0.00000 0.00001 -0.00006 -0.00004 1.01951 D1558 -1.01586 -0.00001 -0.00001 -0.00016 -0.00017 -1.01604 D1559 -2.03291 -0.00000 -0.00001 -0.00018 -0.00019 -2.03310 D1560 0.00286 -0.00000 0.00001 -0.00008 -0.00008 0.00279 D1561 1.01694 -0.00001 -0.00002 -0.00018 -0.00019 1.01674 D1562 -0.00011 -0.00000 -0.00001 -0.00019 -0.00021 -0.00032 D1563 2.03566 -0.00000 0.00001 -0.00010 -0.00009 2.03557 D1564 0.00291 -0.00000 0.00000 -0.00014 -0.00014 0.00278 D1565 1.01772 -0.00000 -0.00001 -0.00015 -0.00016 1.01757 D1566 -1.01211 -0.00000 0.00001 -0.00022 -0.00020 -1.01232 D1567 1.02113 -0.00001 0.00000 -0.00017 -0.00017 1.02096 D1568 2.03594 -0.00001 -0.00001 -0.00018 -0.00019 2.03575 D1569 0.00610 -0.00001 0.00001 -0.00025 -0.00024 0.00586 D1570 -1.01695 0.00000 -0.00000 0.00002 0.00002 -1.01694 D1571 -0.00215 0.00000 -0.00001 0.00001 -0.00000 -0.00215 D1572 -2.03198 0.00000 0.00001 -0.00006 -0.00005 -2.03203 D1573 -0.00293 0.00000 -0.00000 0.00014 0.00014 -0.00279 D1574 -1.01772 0.00000 0.00001 0.00015 0.00015 -1.01757 D1575 1.01208 0.00001 -0.00001 0.00022 0.00021 1.01229 D1576 1.01697 -0.00000 0.00000 -0.00002 -0.00002 1.01695 D1577 0.00218 -0.00000 0.00001 -0.00001 -0.00000 0.00218 D1578 2.03199 -0.00000 -0.00001 0.00006 0.00005 2.03203 D1579 -1.02111 0.00001 -0.00000 0.00017 0.00017 -1.02094 D1580 -2.03589 0.00001 0.00001 0.00018 0.00018 -2.03571 D1581 -0.00609 0.00001 -0.00001 0.00025 0.00024 -0.00586 D1582 0.00293 -0.00000 0.00000 -0.00014 -0.00014 0.00279 D1583 -1.01208 -0.00001 0.00001 -0.00022 -0.00021 -1.01229 D1584 1.01772 -0.00000 -0.00001 -0.00015 -0.00015 1.01757 D1585 1.02111 -0.00001 0.00000 -0.00017 -0.00017 1.02094 D1586 0.00609 -0.00001 0.00001 -0.00025 -0.00024 0.00586 D1587 2.03589 -0.00001 -0.00001 -0.00018 -0.00018 2.03571 D1588 -1.01697 0.00000 -0.00000 0.00002 0.00002 -1.01695 D1589 -2.03199 0.00000 0.00001 -0.00006 -0.00005 -2.03203 D1590 -0.00218 0.00000 -0.00001 0.00001 0.00000 -0.00218 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007166 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-1.443456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.237355 1.289477 -0.491834 2 29 0 0.000075 -2.581509 -0.492256 3 29 0 -0.000075 2.581509 0.492256 4 29 0 -2.237355 -1.289477 0.491834 5 29 0 2.237234 -1.289540 0.491963 6 29 0 -2.237234 1.289540 -0.491963 7 29 0 -0.000084 -1.594049 2.088596 8 29 0 -1.380928 0.798837 2.088068 9 29 0 -1.381108 -0.798865 -2.088025 10 29 0 1.380928 -0.798837 -2.088068 11 29 0 0.000084 1.594049 -2.088596 12 29 0 1.381108 0.798865 2.088025 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.556305 3.817132 -1.455594 15 50 0 2.522862 3.260898 1.457309 16 50 0 4.086153 -0.558259 -1.459754 17 50 0 4.086184 0.558238 1.459752 18 50 0 2.524444 1.453257 -3.257108 19 50 0 2.522931 -3.260808 -1.457374 20 50 0 1.556337 -3.817144 1.455584 21 50 0 -1.556305 -3.817132 1.455594 22 50 0 -2.522862 -3.260898 -1.457309 23 50 0 -0.000010 -2.913691 -3.260794 24 50 0 -2.522931 3.260808 1.457374 25 50 0 -1.556337 3.817144 -1.455584 26 50 0 0.000010 2.913691 3.260794 27 50 0 -4.086153 0.558259 1.459754 28 50 0 -4.086184 -0.558238 -1.459752 29 50 0 -2.524444 -1.453257 3.257108 30 50 0 2.524442 -1.453309 3.257123 31 50 0 -2.524442 1.453309 -3.257123 32 50 0 0.000051 -0.002335 4.376413 33 50 0 -0.000051 0.002335 -4.376413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 4.471012 0.000000 3 Cu 2.764755 5.256045 0.000000 4 Cu 5.257530 2.764755 4.471012 0.000000 5 Cu 2.760287 2.764553 4.471082 4.474589 0.000000 6 Cu 4.474589 4.471082 2.764553 2.760287 5.257436 7 Cu 4.469840 2.763308 4.470301 2.765465 2.765421 8 Cu 4.470860 4.471239 2.762480 2.764504 4.472133 9 Cu 4.472389 2.762601 4.471244 2.762160 4.470962 10 Cu 2.764504 2.762480 4.471239 4.470860 2.762356 11 Cu 2.765465 4.470301 2.763308 4.469840 4.469812 12 Cu 2.762160 4.471244 2.762601 4.472389 2.764381 13 Sn 2.628765 2.628023 2.628023 2.628765 2.628718 14 Sn 2.789571 6.655259 2.782661 6.652953 5.507699 15 Sn 2.786965 6.655747 2.785337 6.655652 4.660468 16 Sn 2.787301 4.661076 5.510511 6.658087 2.786122 17 Sn 2.785958 5.510411 4.661242 6.658682 2.787385 18 Sn 2.784957 5.504197 4.658741 6.652209 4.654134 19 Sn 4.660355 2.785266 6.655770 5.508709 2.787012 20 Sn 5.507612 2.782593 6.655311 4.659400 2.789438 21 Sn 6.652953 2.782661 6.655259 2.789571 4.659210 22 Sn 6.655652 2.785337 6.655747 2.786965 5.508577 23 Sn 5.508136 2.788396 6.654518 4.661116 4.661149 24 Sn 5.508709 6.655770 2.785266 4.660355 6.655589 25 Sn 4.659400 6.655311 2.782593 5.507612 6.652995 26 Sn 4.661116 6.654518 2.788396 5.508136 5.508063 27 Sn 6.658087 5.510511 4.661076 2.787301 6.658543 28 Sn 6.658682 4.661242 5.510411 2.785958 6.658048 29 Sn 6.652209 4.658741 5.504197 2.784957 5.508758 30 Sn 4.654027 4.658659 5.504310 5.508936 2.784855 31 Sn 5.508936 5.504310 4.658659 4.654027 6.652250 32 Sn 5.511273 5.509634 4.665075 4.663976 4.663780 33 Sn 4.663976 4.665075 5.509634 5.511273 5.511394 6 7 8 9 10 6 Cu 0.000000 7 Cu 4.469812 0.000000 8 Cu 2.762356 2.762723 0.000000 9 Cu 2.764381 4.470315 4.471287 0.000000 10 Cu 4.472133 4.470356 5.255524 2.762036 0.000000 11 Cu 2.765421 5.254799 4.470356 2.762920 2.762723 12 Cu 4.470962 2.762920 2.762036 5.255660 4.471287 13 Sn 2.628718 2.627400 2.627762 2.627830 2.627762 14 Sn 4.659210 6.653158 5.504088 5.507793 4.662397 15 Sn 5.508577 5.507657 4.658237 6.655226 5.509551 16 Sn 6.658543 5.510080 6.657156 5.508498 2.787633 17 Sn 6.658048 4.661048 5.508356 6.657306 4.663377 18 Sn 5.508758 6.651005 6.652150 4.657483 2.783202 19 Sn 6.655589 4.660214 6.655148 4.658369 2.786260 20 Sn 6.652995 2.786628 5.507707 5.504157 4.658156 21 Sn 5.507699 2.786505 4.662397 4.658097 5.504088 22 Sn 4.660468 4.660068 5.509551 2.786218 4.658237 23 Sn 5.508063 5.509758 6.655834 2.784835 2.784759 24 Sn 2.787012 5.507526 2.786260 5.509498 6.655148 25 Sn 2.789438 6.653131 4.658156 4.662426 5.507707 26 Sn 4.661149 4.657658 2.784759 6.655856 6.655834 27 Sn 2.786122 4.660883 2.787633 4.663238 6.657156 28 Sn 2.787385 5.509981 4.663377 2.787484 5.508356 29 Sn 4.654134 2.785254 2.783202 5.505079 6.652150 30 Sn 6.652250 2.785407 4.657335 6.652235 5.505182 31 Sn 2.784855 6.650977 5.505182 2.783216 4.657335 32 Sn 5.511394 2.787052 2.790251 6.658154 6.658135 33 Sn 4.663780 6.659188 6.658135 2.790333 2.790251 11 12 13 14 15 11 Cu 0.000000 12 Cu 4.470315 0.000000 13 Sn 2.627400 2.627830 0.000000 14 Sn 2.786505 4.658097 4.371651 0.000000 15 Sn 4.660068 2.786218 4.372875 3.119076 0.000000 16 Sn 4.660883 4.663238 4.374835 5.054126 5.053621 17 Sn 5.509981 2.787484 4.374860 5.051724 3.122235 18 Sn 2.785254 5.505079 4.369614 3.125803 5.049088 19 Sn 5.507526 5.509498 4.372870 7.143641 7.143390 20 Sn 6.653131 4.662426 4.371669 8.170503 7.143727 21 Sn 6.653158 5.507793 4.371651 8.743303 8.169339 22 Sn 5.507657 6.655226 4.372875 8.169339 8.745749 23 Sn 4.657658 6.655856 4.372914 7.140367 8.170124 24 Sn 4.660214 4.658369 4.372870 5.043317 5.045792 25 Sn 2.786628 5.504157 4.371669 3.112641 5.043234 26 Sn 5.509758 2.784835 4.372914 5.048027 3.120559 27 Sn 5.510080 5.508498 4.374835 7.138406 7.140261 28 Sn 4.661048 6.657306 4.374860 7.140137 8.171568 29 Sn 6.651005 4.657483 4.369614 8.163276 7.137074 30 Sn 6.650977 2.783216 4.369642 7.136143 5.046096 31 Sn 2.785407 6.652235 4.369642 5.048333 7.139224 32 Sn 6.659188 2.790333 4.376414 7.143008 5.053160 33 Sn 2.787052 6.658154 4.376414 5.050356 7.142522 16 17 18 19 20 16 Sn 0.000000 17 Sn 3.125713 0.000000 18 Sn 3.116987 5.048649 0.000000 19 Sn 3.122089 5.053563 5.045935 0.000000 20 Sn 5.051683 5.054118 7.136093 3.119157 0.000000 21 Sn 7.138406 7.140137 8.163276 5.043317 3.112641 22 Sn 7.140261 8.171568 7.137074 5.045792 5.043234 23 Sn 5.048617 7.143867 5.044118 3.120584 5.048035 24 Sn 8.171591 7.140328 7.139298 8.745740 8.169322 25 Sn 7.140157 7.138465 5.048388 8.169322 8.743339 26 Sn 7.143849 5.048636 7.140636 8.170109 7.140383 27 Sn 8.749669 8.172336 8.170055 8.171591 7.140157 28 Sn 8.172336 8.749720 7.139818 7.140328 7.138465 29 Sn 8.170055 7.139818 8.739228 7.139298 5.048388 30 Sn 5.048662 3.117034 7.133255 5.049113 3.125777 31 Sn 7.139811 8.170094 5.048887 7.137084 8.163335 32 Sn 7.146057 5.051498 8.170798 7.142524 5.050350 33 Sn 5.051556 7.146129 3.119470 5.053150 7.143035 21 22 23 24 25 21 Sn 0.000000 22 Sn 3.119076 0.000000 23 Sn 5.048027 3.120559 0.000000 24 Sn 7.143641 7.143390 8.170109 0.000000 25 Sn 8.170503 7.143727 7.140383 3.119157 0.000000 26 Sn 7.140367 8.170124 8.745828 3.120584 5.048035 27 Sn 5.054126 5.053621 7.143849 3.122089 5.051683 28 Sn 5.051724 3.122235 5.048636 5.053563 5.054118 29 Sn 3.125803 5.049088 7.140636 5.045935 7.136093 30 Sn 5.048333 7.139224 7.140646 7.137084 8.163335 31 Sn 7.136143 5.046096 5.044152 5.049113 3.125777 32 Sn 5.050356 7.142522 8.173306 5.053150 7.143035 33 Sn 7.143008 5.053160 3.122149 7.142524 5.050350 26 27 28 29 30 26 Sn 0.000000 27 Sn 5.048617 0.000000 28 Sn 7.143867 3.125713 0.000000 29 Sn 5.044118 3.116987 5.048649 0.000000 30 Sn 5.044152 7.139811 8.170094 5.048887 0.000000 31 Sn 7.140646 5.048662 3.117034 7.133255 8.739283 32 Sn 3.122149 5.051556 7.146129 3.119470 3.119406 33 Sn 8.173306 7.146057 5.051498 8.170798 8.170853 31 32 33 31 Sn 0.000000 32 Sn 8.170853 0.000000 33 Sn 3.119406 8.752827 0.000000 Stoichiometry Cu12Sn21(12-) Framework group CI[O(Sn),X(Cu12Sn20)] Deg. of freedom 45 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 2.237355 1.289477 -0.491834 2 29 0 0.000075 -2.581509 -0.492256 3 29 0 -0.000075 2.581509 0.492256 4 29 0 -2.237355 -1.289477 0.491834 5 29 0 2.237234 -1.289540 0.491963 6 29 0 -2.237234 1.289540 -0.491963 7 29 0 -0.000084 -1.594049 2.088596 8 29 0 -1.380928 0.798837 2.088068 9 29 0 -1.381108 -0.798865 -2.088025 10 29 0 1.380928 -0.798837 -2.088068 11 29 0 0.000084 1.594049 -2.088596 12 29 0 1.381108 0.798865 2.088025 13 50 0 0.000000 0.000000 0.000000 14 50 0 1.556305 3.817132 -1.455594 15 50 0 2.522862 3.260898 1.457309 16 50 0 4.086153 -0.558259 -1.459754 17 50 0 4.086184 0.558238 1.459752 18 50 0 2.524444 1.453257 -3.257108 19 50 0 2.522931 -3.260808 -1.457374 20 50 0 1.556337 -3.817144 1.455584 21 50 0 -1.556305 -3.817132 1.455594 22 50 0 -2.522862 -3.260898 -1.457309 23 50 0 -0.000010 -2.913691 -3.260794 24 50 0 -2.522931 3.260808 1.457374 25 50 0 -1.556337 3.817144 -1.455584 26 50 0 0.000010 2.913691 3.260794 27 50 0 -4.086153 0.558259 1.459754 28 50 0 -4.086184 -0.558238 -1.459752 29 50 0 -2.524444 -1.453257 3.257108 30 50 0 2.524442 -1.453309 3.257123 31 50 0 -2.524442 1.453309 -3.257123 32 50 0 0.000051 -0.002335 4.376413 33 50 0 -0.000051 0.002335 -4.376413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0150762 0.0150682 0.0150655 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 926 symmetry adapted cartesian basis functions of AG symmetry. There are 937 symmetry adapted cartesian basis functions of AU symmetry. There are 791 symmetry adapted basis functions of AG symmetry. There are 799 symmetry adapted basis functions of AU symmetry. 1590 basis functions, 3429 primitive gaussians, 1863 cartesian basis functions 411 alpha electrons 411 beta electrons nuclear repulsion energy 38268.4108841164 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 33. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 108199 LenP2D= 267681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1590 RedAO= T EigKep= 1.13D-05 NBF= 791 799 NBsUse= 1590 1.00D-06 EigRej= -1.00D+00 NBFU= 791 799 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 50. 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 50. 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/general/lustre/u6021378/737201/notchpeak.peaks/Gau-202479.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 (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) 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(AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) Virtual (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) 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(AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) 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(AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Inv3: Mode=1 IEnd= 43001388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2265 104. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3096 757. Error on total polarization charges = 0.33719 SCF Done: E(RCAM-B3LYP) = -24190.2658260 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.1310 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 543657 LenC2= 108199 LenP2D= 267681. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. 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 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002120092 0.001194784 -0.000549733 2 29 -0.000005763 -0.002288572 -0.000504510 3 29 0.000005763 0.002288572 0.000504510 4 29 -0.002120092 -0.001194784 0.000549733 5 29 0.002129471 -0.001191516 0.000541055 6 29 -0.002129471 0.001191516 -0.000541055 7 29 0.000006490 -0.001392507 0.001752093 8 29 -0.001278478 0.000786291 0.001951338 9 29 -0.001266576 -0.000784266 -0.001954466 10 29 0.001278478 -0.000786291 -0.001951338 11 29 -0.000006490 0.001392507 -0.001752093 12 29 0.001266576 0.000784266 0.001954466 13 50 0.000000000 -0.000000000 0.000000000 14 50 0.000054201 -0.000090034 0.000014319 15 50 -0.000048431 -0.000144172 0.000056192 16 50 -0.000064607 0.000080672 0.000055120 17 50 -0.000064368 -0.000081223 -0.000054756 18 50 -0.000115323 0.000018999 -0.000039555 19 50 -0.000050520 0.000142532 -0.000054443 20 50 0.000052326 0.000090525 -0.000013134 21 50 -0.000054201 0.000090034 -0.000014319 22 50 0.000048431 0.000144172 -0.000056192 23 50 -0.000000789 -0.000134477 0.000092469 24 50 0.000050520 -0.000142532 0.000054443 25 50 -0.000052326 -0.000090525 0.000013134 26 50 0.000000789 0.000134477 -0.000092469 27 50 0.000064607 -0.000080672 -0.000055120 28 50 0.000064368 0.000081223 0.000054756 29 50 0.000115323 -0.000018999 0.000039555 30 50 -0.000116293 -0.000017895 0.000040633 31 50 0.000116293 0.000017895 -0.000040633 32 50 -0.000000187 -0.000025194 -0.000060171 33 50 0.000000187 0.000025194 0.000060171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288572 RMS 0.000843704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444145 RMS 0.000071092 Search for a local minimum. Step number 4 out of a maximum of 198 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= -2.52D-04 DEPred=-1.44D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 1.4270D+00 2.4209D-01 Trust test= 1.74D+00 RLast= 8.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00891 0.02501 0.02503 0.02505 0.02505 Eigenvalues --- 0.02507 0.02518 0.02518 0.02523 0.02862 Eigenvalues --- 0.03411 0.03414 0.03419 0.03421 0.03424 Eigenvalues --- 0.03449 0.03450 0.03451 0.03457 0.03461 Eigenvalues --- 0.03547 0.03552 0.03553 0.03556 0.03810 Eigenvalues --- 0.03811 0.03814 0.03828 0.03830 0.03831 Eigenvalues --- 0.03835 0.04248 0.04252 0.04255 0.04255 Eigenvalues --- 0.04262 0.04311 0.04315 0.04318 0.04422 Eigenvalues --- 0.04424 0.04431 0.04476 0.04480 0.04487 Eigenvalues --- 0.04652 0.04653 0.04656 0.04657 0.04658 Eigenvalues --- 0.04699 0.04705 0.04709 0.04709 0.04872 Eigenvalues --- 0.04878 0.04879 0.04888 0.04890 0.05026 Eigenvalues --- 0.05027 0.05028 0.05115 0.05122 0.05127 Eigenvalues --- 0.05128 0.05303 0.05304 0.05310 0.05670 Eigenvalues --- 0.05672 0.05676 0.05679 0.05680 0.05830 Eigenvalues --- 0.05832 0.05835 0.06247 0.06248 0.06249 Eigenvalues --- 0.06274 0.06276 0.06276 0.06279 0.06732 Eigenvalues --- 0.06733 0.06734 0.06738 0.06999 0.07002 Eigenvalues --- 0.07005 0.07005 0.07007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.30168556D-04. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.88924 -2.00000 0.11076 0.00000 Iteration 1 RMS(Cart)= 0.00249751 RMS(Int)= 0.00002223 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002064 ClnCor: largest displacement from symmetrization is 2.23D-07 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22463 0.00044 0.01568 0.02049 0.03616 5.26079 R2 5.21619 0.00042 0.01526 0.01992 0.03515 5.25134 R3 5.22416 0.00043 0.01559 0.02029 0.03587 5.26002 R4 5.22597 0.00043 0.01535 0.01981 0.03514 5.26111 R5 5.21973 0.00044 0.01590 0.02091 0.03679 5.25652 R6 4.96765 0.00041 0.01488 0.01946 0.03433 5.00197 R7 5.27152 0.00003 -0.00177 -0.00593 -0.00767 5.26385 R8 5.26660 0.00005 -0.00109 -0.00491 -0.00595 5.26065 R9 5.26724 0.00003 -0.00211 -0.00646 -0.00854 5.25869 R10 5.26470 0.00005 -0.00107 -0.00446 -0.00549 5.25921 R11 5.26281 0.00006 -0.00053 -0.00411 -0.00460 5.25820 R12 5.22463 0.00044 0.01568 0.02049 0.03616 5.26079 R13 5.22425 0.00044 0.01572 0.02056 0.03626 5.26051 R14 5.22190 0.00043 0.01540 0.01985 0.03522 5.25712 R15 5.22056 0.00042 0.01497 0.01939 0.03433 5.25489 R16 5.22033 0.00042 0.01500 0.01944 0.03441 5.25474 R17 4.96624 0.00040 0.01427 0.01846 0.03271 4.99896 R18 5.26339 0.00005 -0.00094 -0.00453 -0.00542 5.25797 R19 5.25834 0.00006 -0.00074 -0.00449 -0.00519 5.25315 R20 5.25847 0.00006 -0.00075 -0.00450 -0.00522 5.25325 R21 5.26352 0.00005 -0.00094 -0.00453 -0.00543 5.25809 R22 5.26930 0.00005 -0.00168 -0.00568 -0.00734 5.26196 R23 5.22425 0.00044 0.01572 0.02056 0.03626 5.26051 R24 5.22033 0.00042 0.01500 0.01944 0.03441 5.25474 R25 5.22190 0.00043 0.01540 0.01985 0.03522 5.25712 R26 5.22056 0.00042 0.01497 0.01939 0.03433 5.25489 R27 4.96624 0.00040 0.01427 0.01846 0.03271 4.99896 R28 5.25847 0.00006 -0.00075 -0.00450 -0.00522 5.25325 R29 5.26352 0.00005 -0.00094 -0.00453 -0.00543 5.25809 R30 5.26339 0.00005 -0.00094 -0.00453 -0.00542 5.25797 R31 5.25834 0.00006 -0.00074 -0.00449 -0.00519 5.25315 R32 5.26930 0.00005 -0.00168 -0.00568 -0.00734 5.26196 R33 5.21619 0.00042 0.01526 0.01992 0.03515 5.25134 R34 5.22597 0.00043 0.01535 0.01981 0.03514 5.26111 R35 5.22416 0.00043 0.01559 0.02029 0.03587 5.26002 R36 5.21973 0.00044 0.01590 0.02091 0.03679 5.25652 R37 4.96765 0.00041 0.01488 0.01946 0.03433 5.00197 R38 5.27152 0.00003 -0.00177 -0.00593 -0.00767 5.26385 R39 5.26660 0.00005 -0.00109 -0.00491 -0.00595 5.26065 R40 5.26724 0.00003 -0.00211 -0.00646 -0.00854 5.25869 R41 5.26470 0.00005 -0.00107 -0.00446 -0.00549 5.25921 R42 5.26281 0.00006 -0.00053 -0.00411 -0.00460 5.25820 R43 5.22589 0.00043 0.01536 0.01984 0.03518 5.26107 R44 5.22010 0.00044 0.01586 0.02084 0.03669 5.25679 R45 5.22392 0.00043 0.01562 0.02034 0.03595 5.25987 R46 4.96756 0.00041 0.01490 0.01948 0.03436 5.00192 R47 5.26501 0.00005 -0.00111 -0.00453 -0.00560 5.25941 R48 5.26739 0.00003 -0.00213 -0.00651 -0.00861 5.25878 R49 5.26669 0.00005 -0.00110 -0.00493 -0.00598 5.26070 R50 5.27127 0.00003 -0.00174 -0.00587 -0.00758 5.26369 R51 5.26261 0.00006 -0.00050 -0.00406 -0.00452 5.25810 R52 5.22010 0.00044 0.01586 0.02084 0.03669 5.25679 R53 5.22392 0.00043 0.01562 0.02034 0.03595 5.25987 R54 5.22589 0.00043 0.01536 0.01984 0.03518 5.26107 R55 4.96756 0.00041 0.01490 0.01948 0.03436 5.00192 R56 5.26669 0.00005 -0.00110 -0.00493 -0.00598 5.26070 R57 5.27127 0.00003 -0.00174 -0.00587 -0.00758 5.26369 R58 5.26501 0.00005 -0.00111 -0.00453 -0.00560 5.25941 R59 5.26739 0.00003 -0.00213 -0.00651 -0.00861 5.25878 R60 5.26261 0.00006 -0.00050 -0.00406 -0.00452 5.25810 R61 5.22079 0.00042 0.01525 0.01972 0.03495 5.25574 R62 5.22116 0.00042 0.01521 0.01965 0.03484 5.25600 R63 4.96507 0.00039 0.01416 0.01812 0.03225 4.99732 R64 5.26596 0.00005 -0.00098 -0.00481 -0.00576 5.26021 R65 5.26573 0.00005 -0.00095 -0.00475 -0.00567 5.26007 R66 5.26337 0.00005 -0.00147 -0.00534 -0.00680 5.25657 R67 5.26366 0.00005 -0.00151 -0.00541 -0.00690 5.25676 R68 5.26677 0.00005 -0.00075 -0.00433 -0.00505 5.26171 R69 5.21949 0.00043 0.01543 0.02004 0.03545 5.25494 R70 4.96575 0.00042 0.01496 0.01952 0.03447 5.00022 R71 5.26527 0.00002 -0.00239 -0.00655 -0.00891 5.25636 R72 5.26243 0.00007 -0.00025 -0.00390 -0.00412 5.25832 R73 5.26786 0.00005 -0.00109 -0.00476 -0.00581 5.26205 R74 5.25949 0.00005 -0.00087 -0.00451 -0.00534 5.25415 R75 5.27281 0.00005 -0.00108 -0.00516 -0.00620 5.26661 R76 5.21949 0.00043 0.01543 0.02004 0.03545 5.25494 R77 5.22116 0.00042 0.01521 0.01965 0.03484 5.25600 R78 4.96588 0.00042 0.01494 0.01949 0.03441 5.00029 R79 5.26519 0.00002 -0.00239 -0.00654 -0.00891 5.25628 R80 5.26258 0.00007 -0.00028 -0.00394 -0.00417 5.25840 R81 5.26758 0.00005 -0.00106 -0.00470 -0.00571 5.26187 R82 5.25952 0.00005 -0.00087 -0.00452 -0.00535 5.25417 R83 5.27297 0.00005 -0.00109 -0.00518 -0.00623 5.26673 R84 5.22079 0.00042 0.01525 0.01972 0.03495 5.25574 R85 4.96575 0.00042 0.01496 0.01952 0.03447 5.00022 R86 5.26786 0.00005 -0.00109 -0.00476 -0.00581 5.26205 R87 5.25949 0.00005 -0.00087 -0.00451 -0.00534 5.25415 R88 5.26527 0.00002 -0.00239 -0.00655 -0.00891 5.25636 R89 5.26243 0.00007 -0.00025 -0.00390 -0.00412 5.25832 R90 5.27281 0.00005 -0.00108 -0.00516 -0.00620 5.26661 R91 4.96507 0.00039 0.01416 0.01812 0.03225 4.99732 R92 5.26573 0.00005 -0.00095 -0.00475 -0.00567 5.26007 R93 5.26337 0.00005 -0.00147 -0.00534 -0.00680 5.25657 R94 5.26596 0.00005 -0.00098 -0.00481 -0.00576 5.26021 R95 5.26366 0.00005 -0.00151 -0.00541 -0.00690 5.25676 R96 5.26677 0.00005 -0.00075 -0.00433 -0.00505 5.26171 R97 4.96588 0.00042 0.01494 0.01949 0.03441 5.00029 R98 5.26519 0.00002 -0.00239 -0.00654 -0.00891 5.25628 R99 5.26758 0.00005 -0.00106 -0.00470 -0.00571 5.26187 R100 5.26258 0.00007 -0.00028 -0.00394 -0.00417 5.25840 R101 5.25952 0.00005 -0.00087 -0.00452 -0.00535 5.25417 R102 5.27297 0.00005 -0.00109 -0.00518 -0.00623 5.26673 R103 5.89420 0.00016 0.00352 0.00150 0.00497 5.89917 R104 5.90691 0.00014 0.00229 -0.00011 0.00214 5.90906 R105 5.88204 0.00017 0.00423 0.00241 0.00660 5.88864 R106 5.90017 0.00014 0.00247 0.00047 0.00289 5.90306 R107 5.89700 0.00014 0.00189 -0.00031 0.00155 5.89855 R108 5.90674 0.00014 0.00228 0.00008 0.00232 5.90906 R109 5.89025 0.00016 0.00348 0.00138 0.00481 5.89506 R110 5.89989 0.00014 0.00250 0.00052 0.00298 5.90287 R111 5.89034 0.00016 0.00347 0.00137 0.00480 5.89514 R112 5.89494 0.00014 0.00215 -0.00031 0.00181 5.89676 R113 5.89435 0.00016 0.00350 0.00147 0.00493 5.89928 R114 5.89705 0.00014 0.00190 -0.00031 0.00156 5.89861 R115 5.88204 0.00017 0.00423 0.00241 0.00660 5.88864 R116 5.90686 0.00014 0.00230 -0.00009 0.00218 5.90904 R117 5.89420 0.00016 0.00352 0.00150 0.00497 5.89917 R118 5.90691 0.00014 0.00229 -0.00011 0.00214 5.90906 R119 5.89700 0.00014 0.00189 -0.00031 0.00155 5.89855 R120 5.90017 0.00014 0.00247 0.00047 0.00289 5.90306 R121 5.90001 0.00018 0.00470 0.00271 0.00737 5.90737 R122 5.89435 0.00016 0.00350 0.00147 0.00493 5.89928 R123 5.89705 0.00014 0.00190 -0.00031 0.00156 5.89861 R124 5.89989 0.00014 0.00250 0.00052 0.00298 5.90287 R125 5.90686 0.00014 0.00230 -0.00009 0.00218 5.90904 R126 5.90001 0.00018 0.00470 0.00271 0.00737 5.90737 R127 5.90674 0.00014 0.00228 0.00008 0.00232 5.90906 R128 5.89025 0.00016 0.00348 0.00138 0.00481 5.89506 R129 5.89034 0.00016 0.00347 0.00137 0.00480 5.89514 R130 5.89494 0.00014 0.00215 -0.00031 0.00181 5.89676 R131 5.89482 0.00014 0.00216 -0.00030 0.00182 5.89664 R132 5.89482 0.00014 0.00216 -0.00030 0.00182 5.89664 A1 1.88571 -0.00000 -0.00015 -0.00026 -0.00041 1.88530 A2 1.88371 -0.00000 -0.00006 -0.00011 -0.00017 1.88354 A3 1.99366 -0.00003 -0.00112 -0.00170 -0.00282 1.99083 A4 1.99256 -0.00002 -0.00118 -0.00176 -0.00295 1.98960 A5 1.88458 -0.00000 -0.00003 -0.00006 -0.00009 1.88448 A6 1.99507 -0.00003 -0.00140 -0.00209 -0.00349 1.99158 A7 1.99198 -0.00002 -0.00085 -0.00125 -0.00211 1.98987 A8 1.88503 0.00000 0.00004 0.00005 0.00009 1.88512 A9 1.99255 -0.00002 -0.00100 -0.00151 -0.00251 1.99003 A10 1.99521 -0.00002 -0.00111 -0.00171 -0.00283 1.99238 A11 1.88395 -0.00000 -0.00015 -0.00028 -0.00043 1.88352 A12 1.99192 -0.00002 -0.00091 -0.00138 -0.00230 1.98962 A13 1.99227 -0.00002 -0.00095 -0.00141 -0.00238 1.98990 A14 1.99100 -0.00003 -0.00112 -0.00172 -0.00285 1.98815 A15 1.99568 -0.00002 -0.00089 -0.00128 -0.00217 1.99350 A16 1.87687 -0.00005 -0.00222 -0.00337 -0.00559 1.87128 A17 1.87897 -0.00006 -0.00244 -0.00363 -0.00607 1.87290 A18 1.88003 -0.00005 -0.00207 -0.00306 -0.00514 1.87489 A19 1.88074 -0.00005 -0.00236 -0.00361 -0.00597 1.87476 A20 1.87796 -0.00005 -0.00236 -0.00353 -0.00590 1.87207 A21 2.26873 0.00007 0.00294 0.00441 0.00733 2.27606 A22 2.26772 0.00007 0.00311 0.00474 0.00782 2.27554 A23 2.27030 0.00007 0.00293 0.00438 0.00728 2.27758 A24 2.26826 0.00007 0.00329 0.00489 0.00814 2.27640 A25 2.26866 0.00008 0.00335 0.00506 0.00837 2.27703 A26 1.88575 0.00000 0.00005 0.00008 0.00013 1.88588 A27 1.88448 0.00001 0.00020 0.00032 0.00052 1.88501 A28 1.99431 -0.00003 -0.00107 -0.00164 -0.00271 1.99160 A29 1.99221 -0.00002 -0.00074 -0.00114 -0.00189 1.99032 A30 1.88459 0.00001 0.00019 0.00030 0.00049 1.88508 A31 1.99426 -0.00003 -0.00106 -0.00162 -0.00268 1.99158 A32 1.99235 -0.00002 -0.00076 -0.00117 -0.00192 1.99042 A33 1.88481 0.00000 0.00008 0.00011 0.00018 1.88499 A34 1.88489 0.00000 0.00007 0.00009 0.00016 1.88506 A35 1.99417 -0.00002 -0.00099 -0.00153 -0.00253 1.99164 A36 1.99403 -0.00002 -0.00098 -0.00151 -0.00249 1.99154 A37 1.99333 -0.00003 -0.00118 -0.00172 -0.00291 1.99043 A38 1.99461 -0.00003 -0.00116 -0.00171 -0.00287 1.99174 A39 1.99475 -0.00003 -0.00117 -0.00173 -0.00290 1.99185 A40 1.99327 -0.00003 -0.00118 -0.00171 -0.00290 1.99038 A41 1.88021 -0.00005 -0.00232 -0.00348 -0.00580 1.87441 A42 1.88084 -0.00006 -0.00235 -0.00353 -0.00588 1.87495 A43 1.88079 -0.00006 -0.00235 -0.00352 -0.00587 1.87492 A44 1.88018 -0.00005 -0.00232 -0.00348 -0.00580 1.87438 A45 1.87863 -0.00004 -0.00170 -0.00264 -0.00434 1.87430 A46 2.26643 0.00007 0.00332 0.00491 0.00819 2.27463 A47 2.26648 0.00007 0.00304 0.00464 0.00764 2.27412 A48 2.26636 0.00007 0.00332 0.00492 0.00821 2.27457 A49 2.26808 0.00007 0.00271 0.00414 0.00682 2.27491 A50 2.26802 0.00007 0.00271 0.00414 0.00683 2.27485 A51 1.88575 0.00000 0.00005 0.00008 0.00013 1.88588 A52 1.88448 0.00001 0.00020 0.00032 0.00052 1.88501 A53 1.99431 -0.00003 -0.00107 -0.00164 -0.00271 1.99160 A54 1.99221 -0.00002 -0.00074 -0.00114 -0.00189 1.99032 A55 1.88459 0.00001 0.00019 0.00030 0.00049 1.88508 A56 1.99426 -0.00003 -0.00106 -0.00162 -0.00268 1.99158 A57 1.99235 -0.00002 -0.00076 -0.00117 -0.00192 1.99042 A58 1.88489 0.00000 0.00007 0.00009 0.00016 1.88506 A59 1.99327 -0.00003 -0.00118 -0.00171 -0.00290 1.99038 A60 1.99475 -0.00003 -0.00117 -0.00173 -0.00290 1.99185 A61 1.88481 0.00000 0.00008 0.00011 0.00018 1.88499 A62 1.99403 -0.00002 -0.00098 -0.00151 -0.00249 1.99154 A63 1.99417 -0.00002 -0.00099 -0.00153 -0.00253 1.99164 A64 1.99461 -0.00003 -0.00116 -0.00171 -0.00287 1.99174 A65 1.99333 -0.00003 -0.00118 -0.00172 -0.00291 1.99043 A66 1.88079 -0.00006 -0.00235 -0.00352 -0.00587 1.87492 A67 1.88018 -0.00005 -0.00232 -0.00348 -0.00580 1.87438 A68 1.88021 -0.00005 -0.00232 -0.00348 -0.00580 1.87441 A69 1.88084 -0.00006 -0.00235 -0.00353 -0.00588 1.87495 A70 1.87863 -0.00004 -0.00170 -0.00264 -0.00434 1.87430 A71 2.26643 0.00007 0.00332 0.00491 0.00819 2.27463 A72 2.26802 0.00007 0.00271 0.00414 0.00683 2.27485 A73 2.26648 0.00007 0.00304 0.00464 0.00764 2.27412 A74 2.26636 0.00007 0.00332 0.00492 0.00821 2.27457 A75 2.26808 0.00007 0.00271 0.00414 0.00682 2.27491 A76 1.88571 -0.00000 -0.00015 -0.00026 -0.00041 1.88530 A77 1.88371 -0.00000 -0.00006 -0.00011 -0.00017 1.88354 A78 1.99366 -0.00003 -0.00112 -0.00170 -0.00282 1.99083 A79 1.99256 -0.00002 -0.00118 -0.00176 -0.00295 1.98960 A80 1.88458 -0.00000 -0.00003 -0.00006 -0.00009 1.88448 A81 1.99507 -0.00003 -0.00140 -0.00209 -0.00349 1.99158 A82 1.99198 -0.00002 -0.00085 -0.00125 -0.00211 1.98987 A83 1.88395 -0.00000 -0.00015 -0.00028 -0.00043 1.88352 A84 1.99192 -0.00002 -0.00091 -0.00138 -0.00230 1.98962 A85 1.99227 -0.00002 -0.00095 -0.00141 -0.00238 1.98990 A86 1.88503 0.00000 0.00004 0.00005 0.00009 1.88512 A87 1.99255 -0.00002 -0.00100 -0.00151 -0.00251 1.99003 A88 1.99521 -0.00002 -0.00111 -0.00171 -0.00283 1.99238 A89 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