Entering Gaussian System, Link 0=g16 Initial command: /home/gauss16//g16/l1.exe "/tmp/Gau-37250.inp" -scrdir="/tmp/" Entering Link 1 = /home/gauss16//g16/l1.exe PID= 37251. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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-G16RevA.03 25-Dec-2016 5-May-2022 ****************************************** %nprocshared=48 Will use up to 48 processors via shared memory. %mem=40GB ---------------------------------------------------------- # opt freq b3lyp/genecp empiricaldispersion=gd3bj int=fine ---------------------------------------------------------- 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=1,71=1,74=-5,75=-4,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-4,82=7,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 1.4109 0.48901 1.04859 C 0.70142 0.97658 2.6957 H 0.59543 0.0447 3.25636 H 1.44271 1.57426 3.24029 C -0.64606 1.7224 2.64145 H -0.78104 2.23028 3.6022 H -0.61283 2.51896 1.88954 C -1.89025 0.84652 2.40975 H -2.78257 1.42219 2.69562 H -1.85414 -0.04456 3.05016 P -2.08963 0.24571 0.66012 Pd -0.12212 -0.80692 -0.2155 C 2.99166 -0.28888 1.56296 C 4.20598 0.41225 1.62852 C 2.96862 -1.65604 1.88844 C 5.37495 -0.24616 2.01906 H 4.23739 1.45958 1.35672 C 4.1347 -2.30263 2.29683 H 2.0418 -2.21388 1.79722 C 5.34147 -1.59556 2.35729 H 6.30723 0.30595 2.06398 H 4.10507 -3.36009 2.54241 H 6.25301 -2.10585 2.65967 C 1.91386 2.06692 0.27576 C 2.03473 3.27935 0.97445 C 2.11179 2.06127 -1.11604 C 2.33881 4.46039 0.29205 H 1.88453 3.31339 2.04317 C 2.42875 3.23778 -1.78832 H 2.00402 1.13632 -1.66959 C 2.53066 4.44298 -1.08985 H 2.41907 5.39393 0.84131 H 2.58069 3.21173 -2.8641 H 2.76485 5.36322 -1.61934 C -3.64176 -0.72286 0.70835 C -4.70536 -0.45607 1.58691 C -3.73866 -1.80448 -0.17843 C -5.85415 -1.24704 1.5579 H -4.63854 0.35762 2.29532 C -4.89607 -2.58489 -0.21164 H -2.9013 -2.05186 -0.82019 C -5.95343 -2.30917 0.65776 H -6.67185 -1.0294 2.24181 H -4.96041 -3.42518 -0.89709 H -6.85361 -2.91928 0.64072 C -2.53418 1.82159 -0.19487 C -3.82546 2.36703 -0.17478 C -1.50671 2.53199 -0.83445 C -4.07718 3.60286 -0.77111 H -4.63828 1.82195 0.29367 C -1.76144 3.76945 -1.4207 H -0.51195 2.10477 -0.87862 C -3.04286 4.30737 -1.39074 H -5.0834 4.00616 -0.75715 H -0.94761 4.30736 -1.89788 H -3.24322 5.27122 -1.84953 C 1.17311 -1.51955 -1.60664 C 2.56481 -1.68178 -1.53207 C 0.57097 -1.0717 -2.79519 C 3.35126 -1.17847 -2.5695 H 3.0134 -2.1139 -0.64233 C 1.37876 -0.54401 -3.8206 H -0.5121 -1.09951 -2.89792 C 2.76919 -0.5742 -3.69595 H 4.43759 -1.22765 -2.48604 H 0.91724 -0.13797 -4.71374 H 3.3966 -0.17115 -4.48868 Br -0.05812 -3.3787 -0.74736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8585 estimate D2E/DX2 ! ! R2 R(1,12) 2.3722 estimate D2E/DX2 ! ! R3 R(1,13) 1.8353 estimate D2E/DX2 ! ! R4 R(1,24) 1.8276 estimate D2E/DX2 ! ! R5 R(2,3) 1.0927 estimate D2E/DX2 ! ! R6 R(2,4) 1.097 estimate D2E/DX2 ! ! R7 R(2,5) 1.5411 estimate D2E/DX2 ! ! R8 R(5,6) 1.0951 estimate D2E/DX2 ! ! R9 R(5,7) 1.0959 estimate D2E/DX2 ! ! R10 R(5,8) 1.5391 estimate D2E/DX2 ! ! R11 R(8,9) 1.0997 estimate D2E/DX2 ! ! R12 R(8,10) 1.0979 estimate D2E/DX2 ! ! R13 R(8,11) 1.8606 estimate D2E/DX2 ! ! R14 R(11,12) 2.397 estimate D2E/DX2 ! ! R15 R(11,35) 1.8302 estimate D2E/DX2 ! ! R16 R(11,46) 1.8472 estimate D2E/DX2 ! ! R17 R(12,57) 2.03 estimate D2E/DX2 ! ! R18 R(12,68) 2.627 estimate D2E/DX2 ! ! R19 R(13,14) 1.4037 estimate D2E/DX2 ! ! R20 R(13,15) 1.4056 estimate D2E/DX2 ! ! R21 R(14,16) 1.3973 estimate D2E/DX2 ! ! R22 R(14,17) 1.0825 estimate D2E/DX2 ! ! R23 R(15,18) 1.3945 estimate D2E/DX2 ! ! R24 R(15,19) 1.0856 estimate D2E/DX2 ! ! R25 R(16,20) 1.3915 estimate D2E/DX2 ! ! R26 R(16,21) 1.0844 estimate D2E/DX2 ! ! R27 R(18,20) 1.4 estimate D2E/DX2 ! ! R28 R(18,22) 1.086 estimate D2E/DX2 ! ! R29 R(20,23) 1.0875 estimate D2E/DX2 ! ! R30 R(24,25) 1.4046 estimate D2E/DX2 ! ! R31 R(24,26) 1.4058 estimate D2E/DX2 ! ! R32 R(25,27) 1.3975 estimate D2E/DX2 ! ! R33 R(25,28) 1.0798 estimate D2E/DX2 ! ! R34 R(26,29) 1.3916 estimate D2E/DX2 ! ! R35 R(26,30) 1.0833 estimate D2E/DX2 ! ! R36 R(27,31) 1.3953 estimate D2E/DX2 ! ! R37 R(27,32) 1.0861 estimate D2E/DX2 ! ! R38 R(29,31) 1.3967 estimate D2E/DX2 ! ! R39 R(29,33) 1.0868 estimate D2E/DX2 ! ! R40 R(31,34) 1.0872 estimate D2E/DX2 ! ! R41 R(35,36) 1.4051 estimate D2E/DX2 ! ! R42 R(35,37) 1.402 estimate D2E/DX2 ! ! R43 R(36,38) 1.3951 estimate D2E/DX2 ! ! R44 R(36,39) 1.0809 estimate D2E/DX2 ! ! R45 R(37,40) 1.3963 estimate D2E/DX2 ! ! R46 R(37,41) 1.0836 estimate D2E/DX2 ! ! R47 R(38,42) 1.3958 estimate D2E/DX2 ! ! R48 R(38,43) 1.088 estimate D2E/DX2 ! ! R49 R(40,42) 1.3964 estimate D2E/DX2 ! ! R50 R(40,44) 1.0863 estimate D2E/DX2 ! ! R51 R(42,45) 1.0876 estimate D2E/DX2 ! ! R52 R(46,47) 1.4019 estimate D2E/DX2 ! ! R53 R(46,48) 1.4034 estimate D2E/DX2 ! ! R54 R(47,49) 1.3951 estimate D2E/DX2 ! ! R55 R(47,50) 1.085 estimate D2E/DX2 ! ! R56 R(48,51) 1.3928 estimate D2E/DX2 ! ! R57 R(48,52) 1.0835 estimate D2E/DX2 ! ! R58 R(49,53) 1.3965 estimate D2E/DX2 ! ! R59 R(49,54) 1.0841 estimate D2E/DX2 ! ! R60 R(51,53) 1.3901 estimate D2E/DX2 ! ! R61 R(51,55) 1.086 estimate D2E/DX2 ! ! R62 R(53,56) 1.0861 estimate D2E/DX2 ! ! R63 R(57,58) 1.4031 estimate D2E/DX2 ! ! R64 R(57,59) 1.4056 estimate D2E/DX2 ! ! R65 R(58,60) 1.3957 estimate D2E/DX2 ! ! R66 R(58,61) 1.0861 estimate D2E/DX2 ! ! R67 R(59,62) 1.408 estimate D2E/DX2 ! ! R68 R(59,63) 1.0883 estimate D2E/DX2 ! ! R69 R(60,64) 1.4046 estimate D2E/DX2 ! ! R70 R(60,65) 1.0906 estimate D2E/DX2 ! ! R71 R(62,64) 1.3963 estimate D2E/DX2 ! ! R72 R(62,66) 1.0842 estimate D2E/DX2 ! ! R73 R(64,67) 1.0884 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.6461 estimate D2E/DX2 ! ! A2 A(2,1,13) 101.0469 estimate D2E/DX2 ! ! A3 A(2,1,24) 104.6743 estimate D2E/DX2 ! ! A4 A(12,1,13) 118.32 estimate D2E/DX2 ! ! A5 A(12,1,24) 115.0984 estimate D2E/DX2 ! ! A6 A(13,1,24) 104.3246 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.5472 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.9623 estimate D2E/DX2 ! ! A9 A(1,2,5) 115.4397 estimate D2E/DX2 ! ! A10 A(3,2,4) 105.9902 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.2428 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.1616 estimate D2E/DX2 ! ! A13 A(2,5,6) 107.5383 estimate D2E/DX2 ! ! A14 A(2,5,7) 110.4517 estimate D2E/DX2 ! ! A15 A(2,5,8) 115.8942 estimate D2E/DX2 ! ! A16 A(6,5,7) 105.5806 estimate D2E/DX2 ! ! A17 A(6,5,8) 107.239 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.5645 estimate D2E/DX2 ! ! A19 A(5,8,9) 108.5964 estimate D2E/DX2 ! ! A20 A(5,8,10) 110.3332 estimate D2E/DX2 ! ! A21 A(5,8,11) 114.3268 estimate D2E/DX2 ! ! A22 A(9,8,10) 107.4528 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.0581 estimate D2E/DX2 ! ! A24 A(10,8,11) 106.8544 estimate D2E/DX2 ! ! A25 A(8,11,12) 113.4122 estimate D2E/DX2 ! ! A26 A(8,11,35) 103.7087 estimate D2E/DX2 ! ! A27 A(8,11,46) 100.6938 estimate D2E/DX2 ! ! A28 A(12,11,35) 118.2508 estimate D2E/DX2 ! ! A29 A(12,11,46) 113.7721 estimate D2E/DX2 ! ! A30 A(35,11,46) 105.0458 estimate D2E/DX2 ! ! A31 A(1,12,11) 95.5023 estimate D2E/DX2 ! ! A32 A(1,12,57) 98.3154 estimate D2E/DX2 ! ! A33 A(1,12,68) 128.8257 estimate D2E/DX2 ! ! A34 A(11,12,57) 158.1586 estimate D2E/DX2 ! ! A35 A(11,12,68) 121.5915 estimate D2E/DX2 ! ! A36 A(57,12,68) 60.1342 estimate D2E/DX2 ! ! A37 A(1,13,14) 123.1252 estimate D2E/DX2 ! ! A38 A(1,13,15) 117.5835 estimate D2E/DX2 ! ! A39 A(14,13,15) 119.2873 estimate D2E/DX2 ! ! A40 A(13,14,16) 120.0933 estimate D2E/DX2 ! ! A41 A(13,14,17) 119.7769 estimate D2E/DX2 ! ! A42 A(16,14,17) 120.1188 estimate D2E/DX2 ! ! A43 A(13,15,18) 120.3395 estimate D2E/DX2 ! ! A44 A(13,15,19) 119.6274 estimate D2E/DX2 ! ! A45 A(18,15,19) 120.0164 estimate D2E/DX2 ! ! A46 A(14,16,20) 120.3126 estimate D2E/DX2 ! ! A47 A(14,16,21) 119.3992 estimate D2E/DX2 ! ! A48 A(20,16,21) 120.2863 estimate D2E/DX2 ! ! A49 A(15,18,20) 119.9513 estimate D2E/DX2 ! ! A50 A(15,18,22) 119.6634 estimate D2E/DX2 ! ! A51 A(20,18,22) 120.3674 estimate D2E/DX2 ! ! A52 A(16,20,18) 120.0013 estimate D2E/DX2 ! ! A53 A(16,20,23) 120.16 estimate D2E/DX2 ! ! A54 A(18,20,23) 119.8361 estimate D2E/DX2 ! ! A55 A(1,24,25) 123.9602 estimate D2E/DX2 ! ! A56 A(1,24,26) 116.9965 estimate D2E/DX2 ! ! A57 A(25,24,26) 118.9364 estimate D2E/DX2 ! ! A58 A(24,25,27) 120.3533 estimate D2E/DX2 ! ! A59 A(24,25,28) 120.5042 estimate D2E/DX2 ! ! A60 A(27,25,28) 119.1397 estimate D2E/DX2 ! ! A61 A(24,26,29) 120.4611 estimate D2E/DX2 ! ! A62 A(24,26,30) 119.6899 estimate D2E/DX2 ! ! A63 A(29,26,30) 119.8444 estimate D2E/DX2 ! ! A64 A(25,27,31) 120.1987 estimate D2E/DX2 ! ! A65 A(25,27,32) 119.7051 estimate D2E/DX2 ! ! A66 A(31,27,32) 120.0951 estimate D2E/DX2 ! ! A67 A(26,29,31) 120.3011 estimate D2E/DX2 ! ! A68 A(26,29,33) 119.327 estimate D2E/DX2 ! ! A69 A(31,29,33) 120.365 estimate D2E/DX2 ! ! A70 A(27,31,29) 119.7378 estimate D2E/DX2 ! ! A71 A(27,31,34) 120.0925 estimate D2E/DX2 ! ! A72 A(29,31,34) 120.1686 estimate D2E/DX2 ! ! A73 A(11,35,36) 123.9142 estimate D2E/DX2 ! ! A74 A(11,35,37) 116.7583 estimate D2E/DX2 ! ! A75 A(36,35,37) 119.3172 estimate D2E/DX2 ! ! A76 A(35,36,38) 120.1774 estimate D2E/DX2 ! ! A77 A(35,36,39) 120.3923 estimate D2E/DX2 ! ! A78 A(38,36,39) 119.4287 estimate D2E/DX2 ! ! A79 A(35,37,40) 120.2321 estimate D2E/DX2 ! ! A80 A(35,37,41) 119.8215 estimate D2E/DX2 ! ! A81 A(40,37,41) 119.9242 estimate D2E/DX2 ! ! A82 A(36,38,42) 120.2266 estimate D2E/DX2 ! ! A83 A(36,38,43) 119.4991 estimate D2E/DX2 ! ! A84 A(42,38,43) 120.2744 estimate D2E/DX2 ! ! A85 A(37,40,42) 120.1647 estimate D2E/DX2 ! ! A86 A(37,40,44) 119.7634 estimate D2E/DX2 ! ! A87 A(42,40,44) 120.0495 estimate D2E/DX2 ! ! A88 A(38,42,40) 119.8623 estimate D2E/DX2 ! ! A89 A(38,42,45) 119.726 estimate D2E/DX2 ! ! A90 A(40,42,45) 120.4114 estimate D2E/DX2 ! ! A91 A(11,46,47) 123.1597 estimate D2E/DX2 ! ! A92 A(11,46,48) 117.8149 estimate D2E/DX2 ! ! A93 A(47,46,48) 118.9439 estimate D2E/DX2 ! ! A94 A(46,47,49) 120.3134 estimate D2E/DX2 ! ! A95 A(46,47,50) 120.0496 estimate D2E/DX2 ! ! A96 A(49,47,50) 119.6315 estimate D2E/DX2 ! ! A97 A(46,48,51) 120.5096 estimate D2E/DX2 ! ! A98 A(46,48,52) 119.4162 estimate D2E/DX2 ! ! A99 A(51,48,52) 120.071 estimate D2E/DX2 ! ! A100 A(47,49,53) 120.1944 estimate D2E/DX2 ! ! A101 A(47,49,54) 119.4389 estimate D2E/DX2 ! ! A102 A(53,49,54) 120.3643 estimate D2E/DX2 ! ! A103 A(48,51,53) 120.2213 estimate D2E/DX2 ! ! A104 A(48,51,55) 119.2064 estimate D2E/DX2 ! ! A105 A(53,51,55) 120.5721 estimate D2E/DX2 ! ! A106 A(49,53,51) 119.8096 estimate D2E/DX2 ! ! A107 A(49,53,56) 119.9011 estimate D2E/DX2 ! ! A108 A(51,53,56) 120.2891 estimate D2E/DX2 ! ! A109 A(12,57,58) 129.5713 estimate D2E/DX2 ! ! A110 A(12,57,59) 101.2034 estimate D2E/DX2 ! ! A111 A(58,57,59) 120.4422 estimate D2E/DX2 ! ! A112 A(57,58,60) 118.5346 estimate D2E/DX2 ! ! A113 A(57,58,61) 119.9483 estimate D2E/DX2 ! ! A114 A(60,58,61) 121.3085 estimate D2E/DX2 ! ! A115 A(57,59,62) 119.3045 estimate D2E/DX2 ! ! A116 A(57,59,63) 119.8674 estimate D2E/DX2 ! ! A117 A(62,59,63) 120.7839 estimate D2E/DX2 ! ! A118 A(58,60,64) 121.1806 estimate D2E/DX2 ! ! A119 A(58,60,65) 119.2159 estimate D2E/DX2 ! ! A120 A(64,60,65) 119.5732 estimate D2E/DX2 ! ! A121 A(59,62,64) 119.8792 estimate D2E/DX2 ! ! A122 A(59,62,66) 119.7404 estimate D2E/DX2 ! ! A123 A(64,62,66) 120.364 estimate D2E/DX2 ! ! A124 A(60,64,62) 119.5742 estimate D2E/DX2 ! ! A125 A(60,64,67) 120.3034 estimate D2E/DX2 ! ! A126 A(62,64,67) 120.0665 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 66.7124 estimate D2E/DX2 ! ! D2 D(12,1,2,4) -179.8386 estimate D2E/DX2 ! ! D3 D(12,1,2,5) -55.296 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -59.9788 estimate D2E/DX2 ! ! D5 D(13,1,2,4) 53.4702 estimate D2E/DX2 ! ! D6 D(13,1,2,5) 178.0128 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -168.1412 estimate D2E/DX2 ! ! D8 D(24,1,2,4) -54.6921 estimate D2E/DX2 ! ! D9 D(24,1,2,5) 69.8505 estimate D2E/DX2 ! ! D10 D(2,1,12,11) 31.6424 estimate D2E/DX2 ! ! D11 D(2,1,12,57) -165.319 estimate D2E/DX2 ! ! D12 D(2,1,12,68) -107.2141 estimate D2E/DX2 ! ! D13 D(13,1,12,11) 148.2606 estimate D2E/DX2 ! ! D14 D(13,1,12,57) -48.7008 estimate D2E/DX2 ! ! D15 D(13,1,12,68) 9.4041 estimate D2E/DX2 ! ! D16 D(24,1,12,11) -87.4914 estimate D2E/DX2 ! ! D17 D(24,1,12,57) 75.5472 estimate D2E/DX2 ! ! D18 D(24,1,12,68) 133.6521 estimate D2E/DX2 ! ! D19 D(2,1,13,14) -93.7039 estimate D2E/DX2 ! ! D20 D(2,1,13,15) 87.0326 estimate D2E/DX2 ! ! D21 D(12,1,13,14) 144.1457 estimate D2E/DX2 ! ! D22 D(12,1,13,15) -35.1178 estimate D2E/DX2 ! ! D23 D(24,1,13,14) 14.7319 estimate D2E/DX2 ! ! D24 D(24,1,13,15) -164.5315 estimate D2E/DX2 ! ! D25 D(2,1,24,25) 14.7345 estimate D2E/DX2 ! ! D26 D(2,1,24,26) -161.4576 estimate D2E/DX2 ! ! D27 D(12,1,24,25) 137.6721 estimate D2E/DX2 ! ! D28 D(12,1,24,26) -38.5199 estimate D2E/DX2 ! ! D29 D(13,1,24,25) -91.007 estimate D2E/DX2 ! ! D30 D(13,1,24,26) 92.8009 estimate D2E/DX2 ! ! D31 D(1,2,5,6) -161.5534 estimate D2E/DX2 ! ! D32 D(1,2,5,7) -46.8137 estimate D2E/DX2 ! ! D33 D(1,2,5,8) 78.5186 estimate D2E/DX2 ! ! D34 D(3,2,5,6) 78.9895 estimate D2E/DX2 ! ! D35 D(3,2,5,7) -166.2708 estimate D2E/DX2 ! ! D36 D(3,2,5,8) -40.9385 estimate D2E/DX2 ! ! D37 D(4,2,5,6) -37.6371 estimate D2E/DX2 ! ! D38 D(4,2,5,7) 77.1025 estimate D2E/DX2 ! ! D39 D(4,2,5,8) -157.5651 estimate D2E/DX2 ! ! D40 D(2,5,8,9) 162.7801 estimate D2E/DX2 ! ! D41 D(2,5,8,10) 45.2539 estimate D2E/DX2 ! ! D42 D(2,5,8,11) -75.2013 estimate D2E/DX2 ! ! D43 D(6,5,8,9) 42.6899 estimate D2E/DX2 ! ! D44 D(6,5,8,10) -74.8364 estimate D2E/DX2 ! ! D45 D(6,5,8,11) 164.7084 estimate D2E/DX2 ! ! D46 D(7,5,8,9) -71.4356 estimate D2E/DX2 ! ! D47 D(7,5,8,10) 171.0382 estimate D2E/DX2 ! ! D48 D(7,5,8,11) 50.583 estimate D2E/DX2 ! ! D49 D(5,8,11,12) 51.3447 estimate D2E/DX2 ! ! D50 D(5,8,11,35) -179.1208 estimate D2E/DX2 ! ! D51 D(5,8,11,46) -70.5793 estimate D2E/DX2 ! ! D52 D(9,8,11,12) 173.1102 estimate D2E/DX2 ! ! D53 D(9,8,11,35) -57.3552 estimate D2E/DX2 ! ! D54 D(9,8,11,46) 51.1862 estimate D2E/DX2 ! ! D55 D(10,8,11,12) -71.0273 estimate D2E/DX2 ! ! D56 D(10,8,11,35) 58.5073 estimate D2E/DX2 ! ! D57 D(10,8,11,46) 167.0487 estimate D2E/DX2 ! ! D58 D(8,11,12,1) -30.7731 estimate D2E/DX2 ! ! D59 D(8,11,12,57) -159.8873 estimate D2E/DX2 ! ! D60 D(8,11,12,68) 112.2312 estimate D2E/DX2 ! ! D61 D(35,11,12,1) -152.4973 estimate D2E/DX2 ! ! D62 D(35,11,12,57) 78.3885 estimate D2E/DX2 ! ! D63 D(35,11,12,68) -9.4931 estimate D2E/DX2 ! ! D64 D(46,11,12,1) 83.537 estimate D2E/DX2 ! ! D65 D(46,11,12,57) -45.5772 estimate D2E/DX2 ! ! D66 D(46,11,12,68) -133.4587 estimate D2E/DX2 ! ! D67 D(8,11,35,36) 29.6898 estimate D2E/DX2 ! ! D68 D(8,11,35,37) -149.1306 estimate D2E/DX2 ! ! D69 D(12,11,35,36) 156.2292 estimate D2E/DX2 ! ! D70 D(12,11,35,37) -22.5912 estimate D2E/DX2 ! ! D71 D(46,11,35,36) -75.5793 estimate D2E/DX2 ! ! D72 D(46,11,35,37) 105.6003 estimate D2E/DX2 ! ! D73 D(8,11,46,47) -80.0665 estimate D2E/DX2 ! ! D74 D(8,11,46,48) 96.6111 estimate D2E/DX2 ! ! D75 D(12,11,46,47) 158.2631 estimate D2E/DX2 ! ! D76 D(12,11,46,48) -25.0594 estimate D2E/DX2 ! ! D77 D(35,11,46,47) 27.421 estimate D2E/DX2 ! ! D78 D(35,11,46,48) -155.9014 estimate D2E/DX2 ! ! D79 D(1,12,57,58) 23.7251 estimate D2E/DX2 ! ! D80 D(1,12,57,59) -122.7618 estimate D2E/DX2 ! ! D81 D(11,12,57,58) 152.4168 estimate D2E/DX2 ! ! D82 D(11,12,57,59) 5.93 estimate D2E/DX2 ! ! D83 D(68,12,57,58) -106.5697 estimate D2E/DX2 ! ! D84 D(68,12,57,59) 106.9435 estimate D2E/DX2 ! ! D85 D(1,13,14,16) -179.5067 estimate D2E/DX2 ! ! D86 D(1,13,14,17) -0.7154 estimate D2E/DX2 ! ! D87 D(15,13,14,16) -0.2552 estimate D2E/DX2 ! ! D88 D(15,13,14,17) 178.5361 estimate D2E/DX2 ! ! D89 D(1,13,15,18) -179.4835 estimate D2E/DX2 ! ! D90 D(1,13,15,19) 2.0003 estimate D2E/DX2 ! ! D91 D(14,13,15,18) 1.2237 estimate D2E/DX2 ! ! D92 D(14,13,15,19) -177.2925 estimate D2E/DX2 ! ! D93 D(13,14,16,20) -0.6113 estimate D2E/DX2 ! ! D94 D(13,14,16,21) 179.883 estimate D2E/DX2 ! ! D95 D(17,14,16,20) -179.3984 estimate D2E/DX2 ! ! D96 D(17,14,16,21) 1.0959 estimate D2E/DX2 ! ! D97 D(13,15,18,20) -1.3267 estimate D2E/DX2 ! ! D98 D(13,15,18,22) -179.7905 estimate D2E/DX2 ! ! D99 D(19,15,18,20) 177.1837 estimate D2E/DX2 ! ! D100 D(19,15,18,22) -1.2801 estimate D2E/DX2 ! ! D101 D(14,16,20,18) 0.5155 estimate D2E/DX2 ! ! D102 D(14,16,20,23) 179.9208 estimate D2E/DX2 ! ! D103 D(21,16,20,18) -179.9833 estimate D2E/DX2 ! ! D104 D(21,16,20,23) -0.5779 estimate D2E/DX2 ! ! D105 D(15,18,20,16) 0.4531 estimate D2E/DX2 ! ! D106 D(15,18,20,23) -178.9542 estimate D2E/DX2 ! ! D107 D(22,18,20,16) 178.906 estimate D2E/DX2 ! ! D108 D(22,18,20,23) -0.5013 estimate D2E/DX2 ! ! D109 D(1,24,25,27) -175.7298 estimate D2E/DX2 ! ! D110 D(1,24,25,28) 3.6596 estimate D2E/DX2 ! ! D111 D(26,24,25,27) 0.3931 estimate D2E/DX2 ! ! D112 D(26,24,25,28) 179.7824 estimate D2E/DX2 ! ! D113 D(1,24,26,29) 176.7011 estimate D2E/DX2 ! ! D114 D(1,24,26,30) -2.5118 estimate D2E/DX2 ! ! D115 D(25,24,26,29) 0.3098 estimate D2E/DX2 ! ! D116 D(25,24,26,30) -178.9031 estimate D2E/DX2 ! ! D117 D(24,25,27,31) -0.2793 estimate D2E/DX2 ! ! D118 D(24,25,27,32) 179.3326 estimate D2E/DX2 ! ! D119 D(28,25,27,31) -179.677 estimate D2E/DX2 ! ! D120 D(28,25,27,32) -0.065 estimate D2E/DX2 ! ! D121 D(24,26,29,31) -1.1311 estimate D2E/DX2 ! ! D122 D(24,26,29,33) 179.8218 estimate D2E/DX2 ! ! D123 D(30,26,29,31) 178.0806 estimate D2E/DX2 ! ! D124 D(30,26,29,33) -0.9665 estimate D2E/DX2 ! ! D125 D(25,27,31,29) -0.5372 estimate D2E/DX2 ! ! D126 D(25,27,31,34) 179.8556 estimate D2E/DX2 ! ! D127 D(32,27,31,29) 179.8523 estimate D2E/DX2 ! ! D128 D(32,27,31,34) 0.2452 estimate D2E/DX2 ! ! D129 D(26,29,31,27) 1.2417 estimate D2E/DX2 ! ! D130 D(26,29,31,34) -179.1514 estimate D2E/DX2 ! ! D131 D(33,29,31,27) -179.7211 estimate D2E/DX2 ! ! D132 D(33,29,31,34) -0.1143 estimate D2E/DX2 ! ! D133 D(11,35,36,38) -179.9156 estimate D2E/DX2 ! ! D134 D(11,35,36,39) -0.3752 estimate D2E/DX2 ! ! D135 D(37,35,36,38) -1.1235 estimate D2E/DX2 ! ! D136 D(37,35,36,39) 178.4169 estimate D2E/DX2 ! ! D137 D(11,35,37,40) -179.3921 estimate D2E/DX2 ! ! D138 D(11,35,37,41) 2.3248 estimate D2E/DX2 ! ! D139 D(36,35,37,40) 1.7306 estimate D2E/DX2 ! ! D140 D(36,35,37,41) -176.5525 estimate D2E/DX2 ! ! D141 D(35,36,38,42) 0.0946 estimate D2E/DX2 ! ! D142 D(35,36,38,43) -179.8818 estimate D2E/DX2 ! ! D143 D(39,36,38,42) -179.4503 estimate D2E/DX2 ! ! D144 D(39,36,38,43) 0.5734 estimate D2E/DX2 ! ! D145 D(35,37,40,42) -1.3124 estimate D2E/DX2 ! ! D146 D(35,37,40,44) -179.5953 estimate D2E/DX2 ! ! D147 D(41,37,40,42) 176.9689 estimate D2E/DX2 ! ! D148 D(41,37,40,44) -1.314 estimate D2E/DX2 ! ! D149 D(36,38,42,40) 0.3384 estimate D2E/DX2 ! ! D150 D(36,38,42,45) -179.8741 estimate D2E/DX2 ! ! D151 D(43,38,42,40) -179.6854 estimate D2E/DX2 ! ! D152 D(43,38,42,45) 0.1021 estimate D2E/DX2 ! ! D153 D(37,40,42,38) 0.2693 estimate D2E/DX2 ! ! D154 D(37,40,42,45) -179.5167 estimate D2E/DX2 ! ! D155 D(44,40,42,38) 178.5473 estimate D2E/DX2 ! ! D156 D(44,40,42,45) -1.2388 estimate D2E/DX2 ! ! D157 D(11,46,47,49) 176.0199 estimate D2E/DX2 ! ! D158 D(11,46,47,50) -4.8399 estimate D2E/DX2 ! ! D159 D(48,46,47,49) -0.6221 estimate D2E/DX2 ! ! D160 D(48,46,47,50) 178.5182 estimate D2E/DX2 ! ! D161 D(11,46,48,51) -175.7784 estimate D2E/DX2 ! ! D162 D(11,46,48,52) 4.8734 estimate D2E/DX2 ! ! D163 D(47,46,48,51) 1.0434 estimate D2E/DX2 ! ! D164 D(47,46,48,52) -178.3048 estimate D2E/DX2 ! ! D165 D(46,47,49,53) -0.1243 estimate D2E/DX2 ! ! D166 D(46,47,49,54) 179.3055 estimate D2E/DX2 ! ! D167 D(50,47,49,53) -179.2681 estimate D2E/DX2 ! ! D168 D(50,47,49,54) 0.1617 estimate D2E/DX2 ! ! D169 D(46,48,51,53) -0.7176 estimate D2E/DX2 ! ! D170 D(46,48,51,55) 179.1476 estimate D2E/DX2 ! ! D171 D(52,48,51,53) 178.6263 estimate D2E/DX2 ! ! D172 D(52,48,51,55) -1.5085 estimate D2E/DX2 ! ! D173 D(47,49,53,51) 0.4624 estimate D2E/DX2 ! ! D174 D(47,49,53,56) -179.7197 estimate D2E/DX2 ! ! D175 D(54,49,53,51) -178.9621 estimate D2E/DX2 ! ! D176 D(54,49,53,56) 0.8558 estimate D2E/DX2 ! ! D177 D(48,51,53,49) -0.0428 estimate D2E/DX2 ! ! D178 D(48,51,53,56) -179.86 estimate D2E/DX2 ! ! D179 D(55,51,53,49) -179.9061 estimate D2E/DX2 ! ! D180 D(55,51,53,56) 0.2767 estimate D2E/DX2 ! ! D181 D(12,57,58,60) -130.2999 estimate D2E/DX2 ! ! D182 D(12,57,58,61) 44.5214 estimate D2E/DX2 ! ! D183 D(59,57,58,60) 10.7818 estimate D2E/DX2 ! ! D184 D(59,57,58,61) -174.3969 estimate D2E/DX2 ! ! D185 D(12,57,59,62) 138.2804 estimate D2E/DX2 ! ! D186 D(12,57,59,63) -39.3184 estimate D2E/DX2 ! ! D187 D(58,57,59,62) -12.1386 estimate D2E/DX2 ! ! D188 D(58,57,59,63) 170.2625 estimate D2E/DX2 ! ! D189 D(57,58,60,64) -2.799 estimate D2E/DX2 ! ! D190 D(57,58,60,65) 175.1916 estimate D2E/DX2 ! ! D191 D(61,58,60,64) -177.5467 estimate D2E/DX2 ! ! D192 D(61,58,60,65) 0.4439 estimate D2E/DX2 ! ! D193 D(57,59,62,64) 5.3947 estimate D2E/DX2 ! ! D194 D(57,59,62,66) -176.0765 estimate D2E/DX2 ! ! D195 D(63,59,62,64) -177.029 estimate D2E/DX2 ! ! D196 D(63,59,62,66) 1.4998 estimate D2E/DX2 ! ! D197 D(58,60,64,62) -3.7763 estimate D2E/DX2 ! ! D198 D(58,60,64,67) 178.9424 estimate D2E/DX2 ! ! D199 D(65,60,64,62) 178.2402 estimate D2E/DX2 ! ! D200 D(65,60,64,67) 0.9589 estimate D2E/DX2 ! ! D201 D(59,62,64,60) 2.4416 estimate D2E/DX2 ! ! D202 D(59,62,64,67) 179.7294 estimate D2E/DX2 ! ! D203 D(66,62,64,60) -176.0779 estimate D2E/DX2 ! ! D204 D(66,62,64,67) 1.21 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= 408 maximum allowed number of steps= 408. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.405635 0.461656 -1.066389 2 6 0 -0.687012 0.942269 -2.711574 3 1 0 -0.565067 0.006551 -3.262514 4 1 0 -1.430287 1.526105 -3.268355 5 6 0 0.651099 1.704387 -2.652259 6 1 0 0.788825 2.204893 -3.616482 7 1 0 0.601750 2.507423 -1.908174 8 6 0 1.903301 0.845400 -2.401248 9 1 0 2.791382 1.428873 -2.684499 10 1 0 1.883418 -0.051935 -3.033570 11 15 0 2.093837 0.263213 -0.644348 12 46 0 0.130919 -0.804359 0.223453 13 6 0 -2.972463 -0.339525 -1.587565 14 6 0 -4.194262 0.346612 -1.670562 15 6 0 -2.930493 -1.709275 -1.900008 16 6 0 -5.351870 -0.329104 -2.065354 17 1 0 -4.240375 1.395972 -1.408872 18 6 0 -4.085184 -2.373316 -2.312742 19 1 0 -1.998074 -2.255296 -1.795274 20 6 0 -5.299541 -1.681090 -2.390618 21 1 0 -6.290094 0.211541 -2.123787 22 1 0 -4.040971 -3.432583 -2.548122 23 1 0 -6.202282 -2.204867 -2.696341 24 6 0 -1.933995 2.040625 -0.312908 25 6 0 -2.062698 3.245026 -1.023983 26 6 0 -2.144439 2.045545 1.077056 27 6 0 -2.386740 4.428675 -0.355420 28 1 0 -1.903234 3.270927 -2.091585 29 6 0 -2.481210 3.224410 1.735421 30 1 0 -2.030882 1.127090 1.640190 31 6 0 -2.590879 4.421806 1.024810 32 1 0 -2.472933 5.356079 -0.914097 33 1 0 -2.642576 3.206543 2.809993 34 1 0 -2.840601 5.344094 1.543531 35 6 0 3.657559 -0.687413 -0.669610 36 6 0 4.725884 -0.416261 -1.541078 37 6 0 3.759069 -1.759557 0.228098 38 6 0 5.883535 -1.193344 -1.494385 39 1 0 4.655966 0.389986 -2.257652 40 6 0 4.925181 -2.525931 0.278969 41 1 0 2.918883 -2.010822 0.864629 42 6 0 5.987068 -2.245842 -0.583479 43 1 0 6.704795 -0.972437 -2.172954 44 1 0 4.993133 -3.359026 0.972814 45 1 0 6.894130 -2.845130 -0.552666 46 6 0 2.512166 1.852075 0.199786 47 6 0 3.797113 2.412480 0.186143 48 6 0 1.470707 2.556223 0.823463 49 6 0 4.028945 3.656662 0.773090 50 1 0 4.620455 1.872693 -0.269891 51 6 0 1.705632 3.801975 1.400345 52 1 0 0.480653 2.117737 0.862731 53 6 0 2.980886 4.354649 1.376809 54 1 0 5.030471 4.071632 0.764355 55 1 0 0.881272 4.334651 1.865165 56 1 0 3.165797 5.324999 1.828327 57 6 0 -1.168432 -1.519276 1.609563 58 6 0 -2.557402 -1.698567 1.524068 59 6 0 -0.582360 -1.053375 2.799212 60 6 0 -3.359048 -1.194973 2.549662 61 1 0 -2.992837 -2.144171 0.634442 62 6 0 -1.405515 -0.525761 3.812361 63 1 0 0.499984 -1.067474 2.911880 64 6 0 -2.794317 -0.573475 3.675558 65 1 0 -4.443933 -1.257711 2.456952 66 1 0 -0.956891 -0.106049 4.705755 67 1 0 -3.433548 -0.170515 4.458837 68 35 0 0.092190 -3.371677 0.778793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1044000 0.0763659 0.0609205 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 15 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 15 No pseudopotential on this center. 12 46 18 F and up 0 598.3336444 -0.05631770 0.00000000 1 162.4298290 -20.12880360 0.00000000 2 51.5714771 -105.81979230 0.00000000 2 16.4888260 -42.57333450 0.00000000 2 5.8287656 -3.61650860 0.00000000 S - F 0 73.3806304 3.00036510 0.00000000 1 14.7550438 32.43500930 0.00000000 2 17.8350204 459.08303830 0.00000000 2 12.7111477 -868.06290290 0.00000000 2 9.3292063 514.47260980 0.00000000 P - F 0 55.6689877 4.95930990 0.00000000 1 64.2337771 21.17110290 0.00000000 2 17.6254952 605.05600920 0.00000000 2 11.9058155 -726.96418460 0.00000000 2 8.5100832 396.32748830 0.00000000 D - F 0 49.9994728 3.05087450 0.00000000 1 39.7477547 22.25065800 0.00000000 2 11.4321366 674.83576980 0.00000000 2 9.1790080 -1040.85540480 0.00000000 2 7.5624429 505.93751470 0.00000000 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 35 No pseudopotential on this center. ====================================================================================================== There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5567.5990464896 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5567.3795430817 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25171 LenP2D= 76580. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.66D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -4657.31737442 A.U. after 23 cycles NFock= 23 Conv=0.55D-08 -V/T= 2.0200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.60558 -77.09406 -77.08769 -61.69078 -56.25935 Alpha occ. eigenvalues -- -56.25704 -56.25677 -10.20422 -10.20004 -10.19986 Alpha occ. eigenvalues -- -10.19929 -10.19751 -10.19726 -10.19699 -10.19600 Alpha occ. eigenvalues -- -10.19573 -10.19483 -10.19442 -10.19368 -10.19365 Alpha occ. eigenvalues -- -10.19235 -10.19174 -10.19137 -10.19121 -10.19104 Alpha occ. eigenvalues -- -10.19096 -10.19077 -10.19043 -10.19021 -10.19017 Alpha occ. eigenvalues -- -10.18972 -10.18790 -10.18720 -10.18707 -10.18629 Alpha occ. eigenvalues -- -10.17475 -10.17347 -10.17051 -10.16721 -10.16572 Alpha occ. eigenvalues -- -8.46112 -6.57213 -6.56650 -6.47437 -6.46658 Alpha occ. eigenvalues -- -6.46581 -4.73411 -4.73373 -4.73060 -4.72839 Alpha occ. eigenvalues -- -4.72821 -4.72474 -3.32414 -2.59439 -2.59250 Alpha occ. eigenvalues -- -2.59185 -2.58566 -2.58565 -2.05808 -2.04379 Alpha occ. eigenvalues -- -2.03089 -0.86415 -0.85943 -0.85564 -0.85353 Alpha occ. eigenvalues -- -0.83464 -0.81051 -0.77561 -0.76275 -0.75362 Alpha occ. eigenvalues -- -0.74992 -0.74842 -0.74694 -0.74588 -0.74408 Alpha occ. eigenvalues -- -0.73021 -0.72713 -0.71370 -0.67424 -0.66016 Alpha occ. eigenvalues -- -0.63306 -0.61299 -0.61123 -0.60835 -0.60478 Alpha occ. eigenvalues -- -0.60123 -0.59884 -0.59454 -0.58766 -0.57315 Alpha occ. eigenvalues -- -0.56061 -0.55726 -0.52236 -0.51833 -0.50821 Alpha occ. eigenvalues -- -0.50419 -0.49537 -0.47169 -0.46573 -0.46231 Alpha occ. eigenvalues -- -0.45689 -0.45482 -0.45305 -0.44971 -0.44895 Alpha occ. eigenvalues -- -0.44716 -0.43907 -0.43767 -0.43445 -0.43002 Alpha occ. eigenvalues -- -0.42683 -0.42413 -0.42323 -0.42044 -0.41186 Alpha occ. eigenvalues -- -0.40711 -0.40399 -0.39484 -0.38632 -0.38056 Alpha occ. eigenvalues -- -0.37719 -0.37373 -0.36844 -0.36722 -0.36481 Alpha occ. eigenvalues -- -0.36259 -0.36009 -0.34932 -0.34892 -0.34691 Alpha occ. eigenvalues -- -0.34555 -0.33829 -0.33361 -0.33111 -0.32716 Alpha occ. eigenvalues -- -0.32449 -0.32311 -0.31503 -0.30444 -0.27357 Alpha occ. eigenvalues -- -0.27214 -0.26358 -0.26185 -0.25923 -0.25733 Alpha occ. eigenvalues -- -0.25470 -0.25382 -0.25360 -0.25154 -0.24786 Alpha occ. eigenvalues -- -0.24352 -0.23448 -0.22485 -0.21686 -0.20278 Alpha occ. eigenvalues -- -0.16199 Alpha virt. eigenvalues -- -0.04642 -0.03077 -0.02550 -0.01725 -0.01473 Alpha virt. eigenvalues -- -0.01172 -0.00750 -0.00604 -0.00385 0.01069 Alpha virt. eigenvalues -- 0.01636 0.03076 0.04085 0.05672 0.06576 Alpha virt. eigenvalues -- 0.07364 0.07603 0.07904 0.08864 0.09296 Alpha virt. eigenvalues -- 0.09970 0.10258 0.10576 0.11670 0.12221 Alpha virt. eigenvalues -- 0.12497 0.13309 0.13446 0.13923 0.14169 Alpha virt. eigenvalues -- 0.14720 0.14866 0.14968 0.15255 0.15581 Alpha virt. eigenvalues -- 0.15740 0.15984 0.16180 0.16654 0.16929 Alpha virt. eigenvalues -- 0.17192 0.17344 0.17618 0.18038 0.18295 Alpha virt. eigenvalues -- 0.18470 0.18730 0.19221 0.19946 0.19970 Alpha virt. eigenvalues -- 0.20174 0.20611 0.21253 0.21548 0.21863 Alpha virt. eigenvalues -- 0.22391 0.23540 0.23948 0.24245 0.25363 Alpha virt. eigenvalues -- 0.26356 0.27752 0.28755 0.29017 0.29427 Alpha virt. eigenvalues -- 0.29758 0.29858 0.29990 0.30147 0.30469 Alpha virt. eigenvalues -- 0.30811 0.31474 0.31737 0.32322 0.32459 Alpha virt. eigenvalues -- 0.32742 0.33260 0.33615 0.33855 0.34549 Alpha virt. eigenvalues -- 0.35487 0.37558 0.38916 0.39086 0.40849 Alpha virt. eigenvalues -- 0.41578 0.42539 0.43721 0.43835 0.44302 Alpha virt. eigenvalues -- 0.45528 0.46023 0.47440 0.47536 0.49205 Alpha virt. eigenvalues -- 0.49937 0.50563 0.51615 0.52032 0.52428 Alpha virt. eigenvalues -- 0.52678 0.53005 0.53345 0.53531 0.53904 Alpha virt. eigenvalues -- 0.54064 0.54246 0.54672 0.54782 0.55231 Alpha virt. eigenvalues -- 0.55387 0.55753 0.56044 0.56281 0.56384 Alpha virt. eigenvalues -- 0.56536 0.56794 0.57316 0.57621 0.57809 Alpha virt. eigenvalues -- 0.58248 0.58516 0.58789 0.59246 0.59401 Alpha virt. eigenvalues -- 0.59474 0.59781 0.60117 0.60448 0.60646 Alpha virt. eigenvalues -- 0.60876 0.60937 0.61224 0.61258 0.61388 Alpha virt. eigenvalues -- 0.61431 0.61722 0.61892 0.62009 0.62450 Alpha virt. eigenvalues -- 0.62592 0.62938 0.63393 0.64113 0.64295 Alpha virt. eigenvalues -- 0.64626 0.65107 0.65131 0.65311 0.66057 Alpha virt. eigenvalues -- 0.66372 0.67294 0.67792 0.68156 0.68747 Alpha virt. eigenvalues -- 0.69209 0.69562 0.70279 0.71133 0.71507 Alpha virt. eigenvalues -- 0.72088 0.72662 0.73255 0.73422 0.74380 Alpha virt. eigenvalues -- 0.74820 0.76575 0.77074 0.78182 0.78840 Alpha virt. eigenvalues -- 0.79413 0.80132 0.80505 0.81059 0.81224 Alpha virt. eigenvalues -- 0.81639 0.81705 0.82099 0.82202 0.82325 Alpha virt. eigenvalues -- 0.82685 0.82823 0.82858 0.82898 0.83640 Alpha virt. eigenvalues -- 0.83752 0.83918 0.84306 0.84509 0.84983 Alpha virt. eigenvalues -- 0.85302 0.85696 0.86216 0.86935 0.87579 Alpha virt. eigenvalues -- 0.87945 0.88229 0.88553 0.89401 0.89590 Alpha virt. eigenvalues -- 0.89658 0.90218 0.90507 0.91085 0.91213 Alpha virt. eigenvalues -- 0.92159 0.92469 0.92974 0.93040 0.93656 Alpha virt. eigenvalues -- 0.93932 0.94074 0.94602 0.94963 0.95545 Alpha virt. eigenvalues -- 0.95692 0.96547 0.97003 0.97192 0.97876 Alpha virt. eigenvalues -- 0.98286 0.98772 0.99516 1.00057 1.00836 Alpha virt. eigenvalues -- 1.01209 1.01980 1.02244 1.03085 1.03529 Alpha virt. eigenvalues -- 1.04509 1.04738 1.05710 1.06420 1.07338 Alpha virt. eigenvalues -- 1.07797 1.07902 1.09701 1.10176 1.10641 Alpha virt. eigenvalues -- 1.11094 1.12091 1.12453 1.13142 1.13656 Alpha virt. eigenvalues -- 1.14475 1.15024 1.15749 1.16602 1.17219 Alpha virt. eigenvalues -- 1.17404 1.18447 1.18922 1.19725 1.20568 Alpha virt. eigenvalues -- 1.21389 1.22749 1.22964 1.23778 1.24891 Alpha virt. eigenvalues -- 1.25338 1.26093 1.27255 1.27814 1.28253 Alpha virt. eigenvalues -- 1.30539 1.31242 1.31794 1.32864 1.33395 Alpha virt. eigenvalues -- 1.33797 1.34386 1.34508 1.35919 1.36173 Alpha virt. eigenvalues -- 1.36925 1.37162 1.37860 1.38560 1.39461 Alpha virt. eigenvalues -- 1.39855 1.39959 1.40392 1.40594 1.41005 Alpha virt. eigenvalues -- 1.41229 1.41542 1.41621 1.41995 1.42204 Alpha virt. eigenvalues -- 1.42627 1.43065 1.43256 1.44516 1.45148 Alpha virt. eigenvalues -- 1.45276 1.45605 1.45954 1.46733 1.47013 Alpha virt. eigenvalues -- 1.47616 1.48145 1.48468 1.50008 1.52486 Alpha virt. eigenvalues -- 1.53044 1.54506 1.57028 1.59980 1.61607 Alpha virt. eigenvalues -- 1.64542 1.66535 1.70869 1.71318 1.74106 Alpha virt. eigenvalues -- 1.75756 1.76972 1.77902 1.78172 1.78489 Alpha virt. eigenvalues -- 1.78796 1.79143 1.79436 1.80041 1.80292 Alpha virt. eigenvalues -- 1.80864 1.81174 1.81443 1.82554 1.83191 Alpha virt. eigenvalues -- 1.83995 1.84923 1.85586 1.86159 1.87422 Alpha virt. eigenvalues -- 1.87925 1.89677 1.90017 1.91392 1.91739 Alpha virt. eigenvalues -- 1.92591 1.92982 1.93187 1.93422 1.93651 Alpha virt. eigenvalues -- 1.94476 1.94668 1.94912 1.95212 1.95649 Alpha virt. eigenvalues -- 1.97549 1.97773 1.98051 1.98704 1.98866 Alpha virt. eigenvalues -- 1.99275 1.99379 1.99568 1.99607 2.00292 Alpha virt. eigenvalues -- 2.00559 2.01075 2.01683 2.01743 2.02832 Alpha virt. eigenvalues -- 2.03181 2.03656 2.04057 2.04368 2.05178 Alpha virt. eigenvalues -- 2.07009 2.07341 2.07791 2.08340 2.08791 Alpha virt. eigenvalues -- 2.10132 2.10248 2.10579 2.11214 2.11335 Alpha virt. eigenvalues -- 2.11759 2.11944 2.12318 2.12564 2.14218 Alpha virt. eigenvalues -- 2.14858 2.15019 2.16191 2.18781 2.21404 Alpha virt. eigenvalues -- 2.24746 2.26809 2.27807 2.28265 2.28337 Alpha virt. eigenvalues -- 2.28469 2.29583 2.29919 2.30397 2.30616 Alpha virt. eigenvalues -- 2.31238 2.31339 2.32477 2.35185 2.35552 Alpha virt. eigenvalues -- 2.36102 2.36837 2.37002 2.37079 2.37168 Alpha virt. eigenvalues -- 2.37214 2.37502 2.37844 2.37973 2.38037 Alpha virt. eigenvalues -- 2.38082 2.38757 2.40362 2.41132 2.41278 Alpha virt. eigenvalues -- 2.41403 2.41862 2.43364 2.43648 2.44143 Alpha virt. eigenvalues -- 2.44307 2.44590 2.45012 2.45517 2.46036 Alpha virt. eigenvalues -- 2.47145 2.47628 2.47847 2.47864 2.48415 Alpha virt. eigenvalues -- 2.48842 2.50906 2.51048 2.51233 2.51473 Alpha virt. eigenvalues -- 2.51769 2.52261 2.52473 2.52734 2.52945 Alpha virt. eigenvalues -- 2.53070 2.53491 2.53798 2.54210 2.54540 Alpha virt. eigenvalues -- 2.55960 2.57253 2.57303 2.58573 2.59592 Alpha virt. eigenvalues -- 2.59705 2.59904 2.60046 2.60772 2.61236 Alpha virt. eigenvalues -- 2.61629 2.62539 2.63137 2.63483 2.63564 Alpha virt. eigenvalues -- 2.63873 2.64189 2.64356 2.64581 2.64840 Alpha virt. eigenvalues -- 2.65116 2.65594 2.66046 2.66245 2.66741 Alpha virt. eigenvalues -- 2.67002 2.67236 2.68840 2.69668 2.70763 Alpha virt. eigenvalues -- 2.70972 2.73045 2.73148 2.73427 2.73599 Alpha virt. eigenvalues -- 2.73889 2.74904 2.75727 2.76571 2.76670 Alpha virt. eigenvalues -- 2.77614 2.77950 2.80997 2.82131 2.82460 Alpha virt. eigenvalues -- 2.82804 2.83162 2.83961 2.84371 2.87334 Alpha virt. eigenvalues -- 2.89453 2.95892 2.96083 2.96798 2.97293 Alpha virt. eigenvalues -- 2.97985 3.06059 3.06227 3.06539 3.06764 Alpha virt. eigenvalues -- 3.07516 3.18091 3.19107 3.19477 3.19719 Alpha virt. eigenvalues -- 3.20117 3.23064 3.23434 3.23686 3.23927 Alpha virt. eigenvalues -- 3.25346 3.25940 3.26290 3.26433 3.27726 Alpha virt. eigenvalues -- 3.27813 3.28380 3.32464 3.33015 3.33079 Alpha virt. eigenvalues -- 3.33168 3.33446 3.33597 3.33921 3.40791 Alpha virt. eigenvalues -- 3.41908 3.42360 3.42859 3.43838 3.44399 Alpha virt. eigenvalues -- 3.47510 3.52601 3.52652 3.54054 3.54263 Alpha virt. eigenvalues -- 3.54989 3.55815 3.89560 3.89964 3.90106 Alpha virt. eigenvalues -- 3.90156 3.91099 8.72286 9.86305 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.570575 2 C -0.367795 3 H 0.140669 4 H 0.126108 5 C -0.207246 6 H 0.105889 7 H 0.124416 8 C -0.362683 9 H 0.121828 10 H 0.133600 11 P 0.553646 12 Pd -0.446135 13 C -0.102844 14 C -0.099126 15 C -0.129920 16 C -0.080742 17 H 0.098318 18 C -0.080633 19 H 0.143479 20 C -0.085800 21 H 0.089443 22 H 0.098365 23 H 0.091181 24 C -0.126977 25 C -0.097983 26 C -0.096075 27 C -0.081166 28 H 0.086498 29 C -0.084758 30 H 0.140880 31 C -0.089570 32 H 0.090362 33 H 0.096624 34 H 0.092006 35 C -0.121321 36 C -0.099944 37 C -0.095333 38 C -0.084795 39 H 0.083490 40 C -0.081907 41 H 0.144880 42 C -0.083509 43 H 0.087834 44 H 0.099642 45 H 0.091390 46 C -0.103138 47 C -0.097991 48 C -0.099382 49 C -0.080001 50 H 0.091080 51 C -0.082252 52 H 0.126734 53 C -0.087724 54 H 0.088235 55 H 0.092830 56 H 0.088536 57 C -0.078193 58 C -0.090463 59 C -0.027243 60 C -0.085505 61 H 0.106022 62 C -0.087122 63 H 0.122169 64 C -0.109672 65 H 0.081719 66 H 0.082153 67 H 0.075701 68 Br -0.231357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.570575 2 C -0.101017 5 C 0.023059 8 C -0.107256 11 P 0.553646 12 Pd -0.446135 13 C -0.102844 14 C -0.000807 15 C 0.013560 16 C 0.008701 18 C 0.017732 20 C 0.005381 24 C -0.126977 25 C -0.011485 26 C 0.044806 27 C 0.009196 29 C 0.011866 31 C 0.002436 35 C -0.121321 36 C -0.016453 37 C 0.049546 38 C 0.003039 40 C 0.017735 42 C 0.007881 46 C -0.103138 47 C -0.006911 48 C 0.027352 49 C 0.008234 51 C 0.010578 53 C 0.000811 57 C -0.078193 58 C 0.015559 59 C 0.094925 60 C -0.003786 62 C -0.004969 64 C -0.033970 68 Br -0.231357 Electronic spatial extent (au): = 19314.5546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2881 Y= 6.3635 Z= -3.2588 Tot= 7.1552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3668 YY= -253.3830 ZZ= -246.0654 XY= -2.7084 XZ= -0.7003 YZ= 6.9631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5716 YY= -11.4446 ZZ= -4.1270 XY= -2.7084 XZ= -0.7003 YZ= 6.9631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.3169 YYY= -32.3561 ZZZ= 33.5238 XYY= -0.2787 XXY= -74.2994 XXZ= -34.6598 XZZ= -1.1115 YZZ= -18.5446 YYZ= 4.4002 XYZ= -25.3878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12535.4622 YYYY= -7545.1204 ZZZZ= -4486.3482 XXXY= -46.1020 XXXZ= -22.9911 YYYX= -81.0156 YYYZ= 109.5798 ZZZX= -91.2789 ZZZY= -47.5750 XXYY= -3285.7177 XXZZ= -2957.8753 YYZZ= -2025.0731 XXYZ= 38.3215 YYXZ= 131.7918 ZZXY= -30.9300 N-N= 5.567379543082D+03 E-N=-2.213840209462D+04 KE= 4.565970015557D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25171 LenP2D= 76580. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001063167 -0.000977538 0.000172653 2 6 0.000266156 0.002745978 -0.000267477 3 1 -0.000288630 -0.001908355 0.000389785 4 1 -0.000596986 -0.000377888 -0.000777033 5 6 -0.000238029 -0.000272074 -0.000645376 6 1 0.000175826 0.000193934 0.000813608 7 1 0.000309590 0.000088220 -0.000067887 8 6 -0.002287684 0.000761866 0.002390911 9 1 0.002261595 -0.001592879 -0.000883096 10 1 -0.000163640 0.000952369 -0.000698802 11 15 0.000183023 -0.000245528 0.000196600 12 46 0.000152675 -0.003600421 0.003853957 13 6 0.001547444 -0.000308512 -0.000376702 14 6 -0.002308398 -0.004184000 -0.000651675 15 6 0.001061568 0.001343032 0.001205592 16 6 -0.002327629 0.003691546 -0.000194416 17 1 0.000225559 0.001758861 -0.000049821 18 6 0.000940859 0.001727338 -0.001100677 19 1 -0.001187486 -0.000390424 -0.000589088 20 6 -0.000953316 -0.005031495 0.001081700 21 1 0.001292486 0.000176804 -0.000203893 22 1 0.000258688 0.000288361 0.000136154 23 1 -0.000821931 0.000669614 -0.000256251 24 6 -0.000155174 0.003535817 0.000239727 25 6 0.000478959 -0.000600678 -0.005402118 26 6 0.000480949 -0.001109723 0.001368792 27 6 -0.000791969 -0.000749461 0.000577442 28 1 -0.000307532 -0.000053116 0.003272547 29 6 -0.000355152 0.000676965 -0.001937944 30 1 0.000019977 -0.000280137 -0.000576454 31 6 0.001194811 0.000668735 0.000029371 32 1 -0.000009767 -0.000080482 0.000032453 33 1 -0.000075759 0.000053438 0.000635304 34 1 -0.000322231 -0.000701933 0.000482791 35 6 0.000198326 0.000456245 0.001790368 36 6 0.000508008 -0.003795588 -0.003615705 37 6 -0.003874573 -0.001043573 0.000337409 38 6 -0.000629610 0.001759249 0.001737404 39 1 -0.000089589 0.002223891 0.001799591 40 6 0.000124153 -0.000653167 0.001323621 41 1 0.002003992 0.000115422 -0.000686809 42 6 -0.000624002 0.000159174 -0.000958261 43 1 0.000742128 -0.000747202 -0.000792074 44 1 0.000173863 0.000596937 -0.000049278 45 1 0.001262827 0.000185626 -0.000281906 46 6 0.001667200 -0.001421610 0.000980940 47 6 -0.000251374 -0.000201285 0.000125380 48 6 -0.000446106 -0.003227342 0.000659024 49 6 0.000729892 -0.002138853 0.000102780 50 1 0.000064435 0.000038930 -0.000021742 51 6 0.004786401 0.000596028 -0.000842501 52 1 -0.000002744 0.000544326 -0.000026468 53 6 -0.003900743 0.002143810 0.000336497 54 1 -0.001032189 0.001054258 -0.000045634 55 1 -0.000013381 -0.000057180 -0.000255240 56 1 0.000133834 -0.000070062 -0.000173380 57 6 0.009980925 0.005866913 -0.008056416 58 6 0.000478332 0.004551882 -0.000679010 59 6 0.003579440 0.005834652 -0.004491093 60 6 0.001367647 -0.000645478 0.001647412 61 1 -0.000117320 0.001491194 -0.002652954 62 6 -0.000252381 -0.004287636 0.006674503 63 1 0.001646973 0.000824441 -0.000523132 64 6 -0.000451377 -0.001147456 -0.001421551 65 1 -0.002534146 -0.000490075 -0.000047163 66 1 -0.001033174 0.000315838 -0.001111818 67 1 -0.000642383 -0.001048623 0.001543798 68 35 -0.010148968 -0.004651918 0.005472730 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148968 RMS 0.002104326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013436918 RMS 0.001818839 Search for a local minimum. Step number 1 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00357 0.00488 0.00540 0.00604 Eigenvalues --- 0.00697 0.00765 0.00799 0.00872 0.01452 Eigenvalues --- 0.01496 0.01530 0.01539 0.02000 0.02009 Eigenvalues --- 0.02014 0.02036 0.02040 0.02048 0.02053 Eigenvalues --- 0.02061 0.02068 0.02073 0.02078 0.02079 Eigenvalues --- 0.02087 0.02091 0.02094 0.02102 0.02104 Eigenvalues --- 0.02105 0.02106 0.02112 0.02115 0.02118 Eigenvalues --- 0.02123 0.02123 0.02125 0.02135 0.02138 Eigenvalues --- 0.02138 0.02141 0.02143 0.02143 0.02145 Eigenvalues --- 0.02145 0.02149 0.02153 0.02154 0.02170 Eigenvalues --- 0.02171 0.02177 0.02186 0.02197 0.02204 Eigenvalues --- 0.02250 0.03207 0.03658 0.04051 0.04296 Eigenvalues --- 0.04559 0.04693 0.05106 0.05511 0.06008 Eigenvalues --- 0.07030 0.08176 0.08333 0.08548 0.08813 Eigenvalues --- 0.08853 0.08857 0.09215 0.10334 0.12573 Eigenvalues --- 0.12734 0.13116 0.13525 0.13674 0.14761 Eigenvalues --- 0.15503 0.15929 0.15980 0.15985 0.15991 Eigenvalues --- 0.15993 0.15993 0.15995 0.15996 0.15996 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16710 0.17194 0.18871 0.20131 Eigenvalues --- 0.21300 0.21837 0.21961 0.21994 0.21998 Eigenvalues --- 0.21998 0.21999 0.21999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22471 0.22727 0.23454 Eigenvalues --- 0.23457 0.23474 0.23475 0.23520 0.23877 Eigenvalues --- 0.24059 0.24943 0.24957 0.24995 0.24998 Eigenvalues --- 0.27686 0.28116 0.33714 0.33913 0.34020 Eigenvalues --- 0.34141 0.34232 0.34504 0.34738 0.35003 Eigenvalues --- 0.35012 0.35046 0.35092 0.35098 0.35136 Eigenvalues --- 0.35189 0.35242 0.35266 0.35267 0.35268 Eigenvalues --- 0.35278 0.35280 0.35327 0.35397 0.35465 Eigenvalues --- 0.35487 0.35500 0.35561 0.35572 0.35597 Eigenvalues --- 0.35696 0.35883 0.36024 0.40600 0.41157 Eigenvalues --- 0.41475 0.41478 0.41556 0.41721 0.41726 Eigenvalues --- 0.41753 0.41813 0.42058 0.44641 0.44788 Eigenvalues --- 0.45128 0.45169 0.45270 0.45437 0.45459 Eigenvalues --- 0.45638 0.45651 0.45774 0.45947 0.46076 Eigenvalues --- 0.46216 0.46263 0.46307 0.46374 0.46640 Eigenvalues --- 0.46661 0.46744 0.46958 RFO step: Lambda=-1.03925465D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07471701 RMS(Int)= 0.00107232 Iteration 2 RMS(Cart)= 0.00259746 RMS(Int)= 0.00030586 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00030586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51207 0.00083 0.00000 -0.00012 0.00003 3.51210 R2 4.48287 -0.00470 0.00000 -0.01940 -0.01951 4.46336 R3 3.46829 -0.00213 0.00000 -0.00867 -0.00867 3.45962 R4 3.45362 0.00176 0.00000 0.00700 0.00700 3.46062 R5 2.06489 0.00185 0.00000 0.00521 0.00521 2.07010 R6 2.07296 -0.00099 0.00000 -0.00284 -0.00284 2.07012 R7 2.91219 -0.00029 0.00000 -0.00415 -0.00451 2.90768 R8 2.06940 0.00078 0.00000 0.00222 0.00222 2.07162 R9 2.07092 0.00012 0.00000 0.00035 0.00035 2.07127 R10 2.90850 0.00207 0.00000 -0.00166 -0.00138 2.90713 R11 2.07815 -0.00290 0.00000 -0.00834 -0.00834 2.06981 R12 2.07478 -0.00119 0.00000 -0.00340 -0.00340 2.07137 R13 3.51608 0.00039 0.00000 0.00072 0.00056 3.51664 R14 4.52976 -0.00242 0.00000 -0.00956 -0.00940 4.52037 R15 3.45854 0.00058 0.00000 0.00231 0.00231 3.46085 R16 3.49065 -0.00313 0.00000 -0.01316 -0.01316 3.47749 R17 3.83606 0.00996 0.00000 0.05613 0.05613 3.89219 R18 4.96427 0.00320 0.00000 0.03413 0.03413 4.99841 R19 2.65267 -0.00331 0.00000 -0.00738 -0.00737 2.64530 R20 2.65612 -0.00136 0.00000 -0.00326 -0.00325 2.65287 R21 2.64056 -0.00124 0.00000 -0.00255 -0.00255 2.63801 R22 2.04559 0.00172 0.00000 0.00468 0.00468 2.05028 R23 2.63521 -0.00098 0.00000 -0.00214 -0.00214 2.63307 R24 2.05147 0.00126 0.00000 0.00348 0.00348 2.05495 R25 2.62964 0.00284 0.00000 0.00617 0.00617 2.63581 R26 2.04926 0.00119 0.00000 0.00326 0.00326 2.05253 R27 2.64555 -0.00240 0.00000 -0.00496 -0.00496 2.64059 R28 2.05225 -0.00026 0.00000 -0.00071 -0.00071 2.05155 R29 2.05516 -0.00107 0.00000 -0.00297 -0.00297 2.05219 R30 2.65422 -0.00204 0.00000 -0.00468 -0.00468 2.64955 R31 2.65660 0.00017 0.00000 0.00037 0.00037 2.65698 R32 2.64089 -0.00113 0.00000 -0.00264 -0.00264 2.63825 R33 2.04044 0.00328 0.00000 0.00884 0.00884 2.04929 R34 2.62976 0.00102 0.00000 0.00237 0.00236 2.63213 R35 2.04717 0.00053 0.00000 0.00146 0.00146 2.04863 R36 2.63666 -0.00002 0.00000 -0.00005 -0.00005 2.63662 R37 2.05244 -0.00006 0.00000 -0.00015 -0.00015 2.05229 R38 2.63937 0.00023 0.00000 0.00072 0.00071 2.64008 R39 2.05369 -0.00064 0.00000 -0.00176 -0.00176 2.05193 R40 2.05455 -0.00090 0.00000 -0.00248 -0.00248 2.05206 R41 2.65525 -0.00118 0.00000 -0.00259 -0.00259 2.65266 R42 2.64945 0.00037 0.00000 0.00075 0.00075 2.65019 R43 2.63628 -0.00046 0.00000 -0.00092 -0.00092 2.63536 R44 2.04265 0.00285 0.00000 0.00772 0.00772 2.05038 R45 2.63868 -0.00117 0.00000 -0.00252 -0.00252 2.63616 R46 2.04773 0.00193 0.00000 0.00526 0.00526 2.05300 R47 2.63765 0.00037 0.00000 0.00084 0.00084 2.63849 R48 2.05600 -0.00120 0.00000 -0.00333 -0.00333 2.05267 R49 2.63877 -0.00104 0.00000 -0.00220 -0.00220 2.63657 R50 2.05284 -0.00044 0.00000 -0.00122 -0.00122 2.05162 R51 2.05525 -0.00115 0.00000 -0.00317 -0.00317 2.05208 R52 2.64921 0.00010 0.00000 -0.00017 -0.00017 2.64904 R53 2.65197 -0.00029 0.00000 -0.00078 -0.00078 2.65120 R54 2.63631 0.00001 0.00000 -0.00020 -0.00020 2.63611 R55 2.05036 -0.00008 0.00000 -0.00022 -0.00022 2.05014 R56 2.63200 0.00160 0.00000 0.00356 0.00356 2.63556 R57 2.04756 -0.00021 0.00000 -0.00059 -0.00059 2.04697 R58 2.63892 0.00081 0.00000 0.00187 0.00187 2.64079 R59 2.04870 0.00135 0.00000 0.00369 0.00369 2.05239 R60 2.62684 0.00415 0.00000 0.00894 0.00894 2.63578 R61 2.05222 0.00008 0.00000 0.00021 0.00021 2.05243 R62 2.05245 -0.00001 0.00000 -0.00003 -0.00003 2.05242 R63 2.65148 -0.00056 0.00000 -0.00066 -0.00071 2.65077 R64 2.65626 0.00074 0.00000 0.00222 0.00214 2.65841 R65 2.63756 -0.00403 0.00000 -0.00852 -0.00850 2.62906 R66 2.05242 -0.00281 0.00000 -0.00774 -0.00774 2.04467 R67 2.66071 -0.00605 0.00000 -0.01336 -0.01338 2.64734 R68 2.05656 -0.00161 0.00000 -0.00447 -0.00447 2.05209 R69 2.65426 -0.00256 0.00000 -0.00615 -0.00608 2.64818 R70 2.06102 -0.00251 0.00000 -0.00700 -0.00700 2.05402 R71 2.63870 -0.00177 0.00000 -0.00432 -0.00427 2.63443 R72 2.04892 0.00147 0.00000 0.00403 0.00403 2.05294 R73 2.05669 -0.00189 0.00000 -0.00523 -0.00523 2.05146 A1 1.94859 -0.00155 0.00000 0.00866 0.00844 1.95703 A2 1.76360 -0.00015 0.00000 -0.00443 -0.00475 1.75885 A3 1.82691 0.00213 0.00000 0.00868 0.00916 1.83607 A4 2.06507 0.00023 0.00000 -0.01387 -0.01362 2.05145 A5 2.00885 -0.00078 0.00000 -0.00354 -0.00374 2.00510 A6 1.82081 0.00051 0.00000 0.00668 0.00662 1.82743 A7 1.84215 -0.00058 0.00000 -0.00698 -0.00704 1.83511 A8 1.90175 -0.00126 0.00000 -0.00115 -0.00139 1.90036 A9 2.01480 0.00226 0.00000 0.00671 0.00712 2.02192 A10 1.84988 0.00055 0.00000 0.00280 0.00286 1.85273 A11 1.92410 -0.00162 0.00000 -0.00453 -0.00484 1.91926 A12 1.92268 0.00049 0.00000 0.00254 0.00263 1.92531 A13 1.87690 0.00035 0.00000 -0.00036 -0.00027 1.87663 A14 1.92775 -0.00025 0.00000 0.00022 0.00016 1.92791 A15 2.02274 -0.00084 0.00000 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-0.00288 -0.00288 -0.00505 D166 3.12947 0.00007 0.00000 0.00283 0.00284 3.13231 D167 -3.12882 -0.00009 0.00000 -0.00214 -0.00214 -3.13095 D168 0.00282 0.00010 0.00000 0.00358 0.00359 0.00641 D169 -0.01252 -0.00015 0.00000 -0.00508 -0.00507 -0.01760 D170 3.12672 0.00003 0.00000 0.00038 0.00038 3.12710 D171 3.11762 0.00002 0.00000 0.00042 0.00043 3.11804 D172 -0.02633 0.00019 0.00000 0.00588 0.00588 -0.02044 D173 0.00807 0.00014 0.00000 0.00465 0.00464 0.01271 D174 -3.13670 -0.00000 0.00000 -0.00013 -0.00014 -3.13684 D175 -3.12348 -0.00006 0.00000 -0.00116 -0.00115 -3.12463 D176 0.01494 -0.00020 0.00000 -0.00594 -0.00593 0.00901 D177 -0.00075 -0.00001 0.00000 -0.00067 -0.00067 -0.00142 D178 -3.13915 0.00013 0.00000 0.00412 0.00412 -3.13503 D179 -3.13995 -0.00019 0.00000 -0.00621 -0.00621 3.13703 D180 0.00483 -0.00005 0.00000 -0.00142 -0.00141 0.00342 D181 -2.27416 -0.00269 0.00000 -0.06489 -0.06509 -2.33925 D182 0.77704 -0.00148 0.00000 -0.02552 -0.02542 0.75162 D183 0.18818 -0.00172 0.00000 -0.06073 -0.06076 0.12742 D184 -3.04380 -0.00050 0.00000 -0.02136 -0.02110 -3.06490 D185 2.41345 0.00161 0.00000 0.06386 0.06390 2.47735 D186 -0.68624 0.00057 0.00000 0.02469 0.02451 -0.66172 D187 -0.21186 0.00206 0.00000 0.06612 0.06599 -0.14586 D188 2.97164 0.00103 0.00000 0.02695 0.02661 2.99825 D189 -0.04885 0.00014 0.00000 0.01355 0.01375 -0.03510 D190 3.05767 0.00093 0.00000 0.03353 0.03363 3.09130 D191 -3.09877 -0.00121 0.00000 -0.02710 -0.02688 -3.12565 D192 0.00775 -0.00042 0.00000 -0.00712 -0.00700 0.00075 D193 0.09416 -0.00055 0.00000 -0.02232 -0.02260 0.07155 D194 -3.07311 -0.00082 0.00000 -0.03115 -0.03130 -3.10441 D195 -3.08974 0.00054 0.00000 0.01750 0.01717 -3.07257 D196 0.02618 0.00027 0.00000 0.00867 0.00848 0.03465 D197 -0.06591 0.00075 0.00000 0.02683 0.02698 -0.03892 D198 3.12313 0.00046 0.00000 0.01299 0.01297 3.13610 D199 3.11088 -0.00002 0.00000 0.00687 0.00708 3.11795 D200 0.01674 -0.00031 0.00000 -0.00697 -0.00694 0.00980 D201 0.04261 -0.00054 0.00000 -0.02212 -0.02229 0.02032 D202 3.13687 -0.00029 0.00000 -0.00850 -0.00844 3.12843 D203 -3.07314 -0.00027 0.00000 -0.01316 -0.01343 -3.08657 D204 0.02112 -0.00001 0.00000 0.00047 0.00042 0.02154 Item Value Threshold Converged? Maximum Force 0.013437 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.438916 0.001800 NO RMS Displacement 0.074225 0.001200 NO Predicted change in Energy=-6.063231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.399565 0.374401 -1.084852 2 6 0 -0.681252 0.815793 -2.741146 3 1 0 -0.521484 -0.141993 -3.248227 4 1 0 -1.439572 1.347581 -3.326115 5 6 0 0.630521 1.619447 -2.710818 6 1 0 0.757145 2.081907 -3.696653 7 1 0 0.554105 2.450969 -2.000816 8 6 0 1.900152 0.800392 -2.421315 9 1 0 2.773871 1.390318 -2.718437 10 1 0 1.906722 -0.119957 -3.016633 11 15 0 2.085301 0.293448 -0.640369 12 46 0 0.150796 -0.770022 0.280903 13 6 0 -2.906962 -0.530297 -1.595652 14 6 0 -4.160248 0.079489 -1.725885 15 6 0 -2.777154 -1.904128 -1.853524 16 6 0 -5.266848 -0.674307 -2.120816 17 1 0 -4.272003 1.136877 -1.510067 18 6 0 -3.882159 -2.651002 -2.256749 19 1 0 -1.814864 -2.388308 -1.704926 20 6 0 -5.129935 -2.036161 -2.389345 21 1 0 -6.236009 -0.193547 -2.217363 22 1 0 -3.772945 -3.713940 -2.448659 23 1 0 -5.993139 -2.621719 -2.691554 24 6 0 -2.017184 1.953537 -0.393135 25 6 0 -2.182400 3.127873 -1.141111 26 6 0 -2.267075 1.986629 0.990095 27 6 0 -2.579325 4.312834 -0.518678 28 1 0 -1.996164 3.129205 -2.209434 29 6 0 -2.675264 3.167601 1.605525 30 1 0 -2.127082 1.091078 1.584769 31 6 0 -2.825183 4.336079 0.854530 32 1 0 -2.693721 5.217759 -1.108146 33 1 0 -2.865205 3.173313 2.674603 34 1 0 -3.131440 5.259565 1.336786 35 6 0 3.672625 -0.619542 -0.610615 36 6 0 4.748236 -0.355821 -1.473145 37 6 0 3.786863 -1.656232 0.326939 38 6 0 5.924501 -1.099158 -1.379932 39 1 0 4.672528 0.426106 -2.221550 40 6 0 4.967251 -2.393586 0.421810 41 1 0 2.936915 -1.903029 0.956975 42 6 0 6.037734 -2.114671 -0.428423 43 1 0 6.751026 -0.885936 -2.051705 44 1 0 5.042158 -3.197257 1.147882 45 1 0 6.954711 -2.692250 -0.359390 46 6 0 2.441391 1.920927 0.141219 47 6 0 3.706487 2.524383 0.120072 48 6 0 1.369145 2.604423 0.734006 49 6 0 3.888049 3.794484 0.667636 50 1 0 4.552686 1.998804 -0.309685 51 6 0 1.549677 3.879738 1.268896 52 1 0 0.395121 2.132720 0.780055 53 6 0 2.809448 4.477519 1.235914 54 1 0 4.874535 4.248590 0.653386 55 1 0 0.702591 4.396132 1.710935 56 1 0 2.955782 5.468000 1.656786 57 6 0 -1.201288 -1.379216 1.710219 58 6 0 -2.576055 -1.626263 1.581287 59 6 0 -0.707534 -0.754469 2.869916 60 6 0 -3.452720 -1.114018 2.532399 61 1 0 -2.949796 -2.169748 0.723584 62 6 0 -1.605131 -0.226237 3.806848 63 1 0 0.363377 -0.681346 3.034306 64 6 0 -2.978707 -0.392601 3.636331 65 1 0 -4.521310 -1.266613 2.404866 66 1 0 -1.219637 0.286102 4.683833 67 1 0 -3.674534 0.005810 4.368173 68 35 0 0.355859 -3.345788 0.846259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1049298 0.0763652 0.0610719 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5564.6949167955 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5564.4737074174 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25196 LenP2D= 76677. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.64D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999559 0.021903 0.007474 -0.018633 Ang= 3.41 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.32540611 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25196 LenP2D= 76677. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001310421 0.003595663 -0.002387930 2 6 -0.000585872 -0.000134205 -0.000350006 3 1 0.000416111 -0.000260274 0.000019344 4 1 0.000297272 -0.000232149 -0.000662609 5 6 -0.000290955 0.000152181 0.000062975 6 1 0.000159346 -0.000030755 0.000056892 7 1 0.000092279 0.000038230 0.000086918 8 6 -0.000590571 0.000355919 0.000439045 9 1 -0.000004492 -0.000319909 -0.000436643 10 1 0.000049393 0.000141478 -0.000075677 11 15 -0.001237463 -0.001733703 0.004097648 12 46 0.005342092 -0.017347996 -0.003883589 13 6 -0.000997782 -0.002064660 -0.001147271 14 6 -0.000345748 0.000093717 -0.000293744 15 6 -0.000950122 -0.000368320 0.000432710 16 6 -0.000236646 0.001158613 0.000031614 17 1 0.000176621 0.000111158 -0.000021168 18 6 0.000332320 0.000306592 -0.000091868 19 1 0.000077914 -0.000152485 -0.000497690 20 6 -0.000221106 -0.000878967 0.000074733 21 1 0.000048990 -0.000223838 -0.000089163 22 1 -0.000017942 0.000017579 0.000018954 23 1 0.000051582 0.000213344 -0.000005745 24 6 -0.000228535 0.001002516 -0.000416186 25 6 -0.000362830 -0.000446826 -0.000065257 26 6 0.000225168 -0.001214771 0.000054118 27 6 -0.000022889 0.000192088 0.000198021 28 1 -0.000054853 0.000054320 0.000265392 29 6 -0.000182909 0.000166915 0.000031615 30 1 0.000283074 0.001805876 0.000712138 31 6 0.000134619 -0.000121097 0.000035168 32 1 0.000007969 -0.000035626 0.000002514 33 1 -0.000009302 -0.000208587 0.000116416 34 1 -0.000027961 0.000040397 0.000035881 35 6 0.000760667 -0.000443059 0.000518485 36 6 0.000287851 0.000082237 -0.000399971 37 6 0.000002781 -0.000383469 -0.001065253 38 6 -0.000040029 0.000627319 0.000381680 39 1 -0.000188048 0.000149584 0.000231197 40 6 -0.000050719 -0.000055654 0.000320196 41 1 -0.000169778 -0.000382004 0.000327050 42 6 0.000055754 0.000124399 -0.000104118 43 1 0.000061342 -0.000113265 -0.000054798 44 1 0.000191574 0.000156190 -0.000078760 45 1 0.000042916 -0.000119390 -0.000035523 46 6 0.001609070 -0.000917608 -0.000896816 47 6 -0.000166318 0.000003509 -0.000006763 48 6 -0.000389482 -0.000074481 -0.000250791 49 6 0.000409668 -0.000498601 0.000063337 50 1 0.000096567 -0.000112810 -0.000017116 51 6 0.000669847 0.000192038 -0.000134957 52 1 0.000168409 0.000152355 -0.000089530 53 6 -0.000533499 0.000042739 0.000155220 54 1 0.000094480 0.000199606 -0.000017773 55 1 -0.000184734 -0.000050144 -0.000014312 56 1 0.000085976 -0.000081406 -0.000031757 57 6 0.009803565 0.020619062 0.000234372 58 6 -0.008042912 -0.000975259 0.002120654 59 6 0.002487378 -0.004016049 0.003830746 60 6 0.002657260 -0.001707242 -0.004567760 61 1 0.000755304 0.001525857 0.001224247 62 6 -0.001309980 -0.004117878 -0.002386638 63 1 -0.000942580 0.002746778 0.000671433 64 6 0.000935995 -0.000594563 0.001239886 65 1 0.000021037 -0.000092530 -0.000023966 66 1 -0.000118977 0.000142722 -0.000296735 67 1 0.000042836 0.000501627 0.000248895 68 35 -0.009119574 0.003796971 0.002558393 ------------------------------------------------------------------- Cartesian Forces: Max 0.020619062 RMS 0.002446253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009798827 RMS 0.001437734 Search for a local minimum. Step number 2 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.03D-03 DEPred=-6.06D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1943D+00 Trust test= 1.32D+00 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00356 0.00476 0.00540 0.00607 Eigenvalues --- 0.00692 0.00722 0.00776 0.00819 0.01167 Eigenvalues --- 0.01455 0.01498 0.01529 0.01539 0.01986 Eigenvalues --- 0.01999 0.02036 0.02040 0.02045 0.02053 Eigenvalues --- 0.02058 0.02068 0.02073 0.02077 0.02080 Eigenvalues --- 0.02087 0.02091 0.02091 0.02102 0.02102 Eigenvalues --- 0.02104 0.02105 0.02112 0.02113 0.02118 Eigenvalues --- 0.02123 0.02123 0.02125 0.02135 0.02137 Eigenvalues --- 0.02138 0.02141 0.02143 0.02143 0.02145 Eigenvalues --- 0.02145 0.02150 0.02153 0.02153 0.02169 Eigenvalues --- 0.02171 0.02177 0.02186 0.02203 0.02221 Eigenvalues --- 0.02609 0.03614 0.04076 0.04184 0.04476 Eigenvalues --- 0.04650 0.04695 0.05235 0.05408 0.05744 Eigenvalues --- 0.06099 0.07385 0.08215 0.08500 0.08737 Eigenvalues --- 0.08772 0.08879 0.09216 0.09504 0.11763 Eigenvalues --- 0.12561 0.12758 0.13395 0.13653 0.14461 Eigenvalues --- 0.15428 0.15978 0.15988 0.15990 0.15992 Eigenvalues --- 0.15993 0.15996 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.17181 0.18324 0.19196 0.20477 Eigenvalues --- 0.21304 0.21918 0.21976 0.21991 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22091 0.22378 0.22786 0.23457 Eigenvalues --- 0.23462 0.23469 0.23505 0.23537 0.23906 Eigenvalues --- 0.24065 0.24962 0.24986 0.24996 0.25892 Eigenvalues --- 0.27671 0.28015 0.33756 0.33920 0.34022 Eigenvalues --- 0.34141 0.34236 0.34514 0.34768 0.35002 Eigenvalues --- 0.35038 0.35065 0.35096 0.35114 0.35143 Eigenvalues --- 0.35189 0.35242 0.35266 0.35267 0.35278 Eigenvalues --- 0.35280 0.35318 0.35372 0.35397 0.35471 Eigenvalues --- 0.35484 0.35505 0.35562 0.35572 0.35672 Eigenvalues --- 0.35787 0.35955 0.36478 0.40838 0.41339 Eigenvalues --- 0.41471 0.41543 0.41558 0.41721 0.41734 Eigenvalues --- 0.41804 0.41955 0.42262 0.44602 0.44849 Eigenvalues --- 0.45131 0.45184 0.45270 0.45444 0.45460 Eigenvalues --- 0.45636 0.45771 0.45862 0.45969 0.46215 Eigenvalues --- 0.46263 0.46287 0.46368 0.46589 0.46652 Eigenvalues --- 0.46743 0.46906 0.49491 RFO step: Lambda=-2.00306691D-02 EMin= 2.23221521D-03 Quartic linear search produced a step of 1.08006. Iteration 1 RMS(Cart)= 0.12305453 RMS(Int)= 0.01100207 Iteration 2 RMS(Cart)= 0.03121885 RMS(Int)= 0.00256719 Iteration 3 RMS(Cart)= 0.00123530 RMS(Int)= 0.00251649 Iteration 4 RMS(Cart)= 0.00001684 RMS(Int)= 0.00251649 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00251649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51210 0.00012 0.00004 -0.00254 -0.00077 3.51133 R2 4.46336 -0.00372 -0.02107 -0.04704 -0.07042 4.39294 R3 3.45962 -0.00144 -0.00937 -0.01583 -0.02520 3.43442 R4 3.46062 0.00055 0.00756 0.00921 0.01677 3.47739 R5 2.07010 0.00019 0.00563 0.00549 0.01112 2.08122 R6 2.07012 -0.00025 -0.00306 -0.00357 -0.00663 2.06349 R7 2.90768 -0.00018 -0.00488 -0.00177 -0.00725 2.90043 R8 2.07162 0.00002 0.00240 0.00207 0.00447 2.07609 R9 2.07127 -0.00003 0.00038 0.00019 0.00057 2.07184 R10 2.90713 0.00152 -0.00149 0.00145 0.00380 2.91093 R11 2.06981 -0.00027 -0.00900 -0.00865 -0.01765 2.05216 R12 2.07137 -0.00016 -0.00367 -0.00372 -0.00739 2.06398 R13 3.51664 -0.00064 0.00060 -0.00101 -0.00107 3.51557 R14 4.52037 -0.00139 -0.01015 -0.02341 -0.03424 4.48612 R15 3.46085 -0.00062 0.00250 -0.00148 0.00102 3.46187 R16 3.47749 -0.00082 -0.01421 -0.01630 -0.03052 3.44697 R17 3.89219 -0.00178 0.06062 0.03273 0.09336 3.98555 R18 4.99841 -0.00380 0.03687 -0.02982 0.00704 5.00545 R19 2.64530 -0.00023 -0.00796 -0.00751 -0.01547 2.62983 R20 2.65287 0.00025 -0.00351 -0.00218 -0.00568 2.64719 R21 2.63801 -0.00043 -0.00275 -0.00370 -0.00645 2.63155 R22 2.05028 0.00012 0.00506 0.00470 0.00976 2.06003 R23 2.63307 0.00009 -0.00232 -0.00167 -0.00398 2.62908 R24 2.05495 0.00005 0.00376 0.00336 0.00712 2.06207 R25 2.63581 0.00063 0.00666 0.00755 0.01420 2.65001 R26 2.05253 -0.00007 0.00353 0.00267 0.00619 2.05872 R27 2.64059 -0.00004 -0.00536 -0.00469 -0.01006 2.63053 R28 2.05155 -0.00001 -0.00076 -0.00067 -0.00143 2.05011 R29 2.05219 -0.00006 -0.00321 -0.00294 -0.00615 2.04604 R30 2.64955 -0.00010 -0.00505 -0.00465 -0.00970 2.63985 R31 2.65698 -0.00081 0.00040 -0.00229 -0.00188 2.65509 R32 2.63825 -0.00014 -0.00285 -0.00282 -0.00567 2.63259 R33 2.04929 0.00027 0.00955 0.00908 0.01863 2.06791 R34 2.63213 -0.00008 0.00255 0.00191 0.00446 2.63659 R35 2.04863 -0.00194 0.00157 -0.00627 -0.00469 2.04394 R36 2.63662 -0.00012 -0.00005 -0.00032 -0.00038 2.63624 R37 2.05229 -0.00003 -0.00017 -0.00026 -0.00042 2.05187 R38 2.64008 0.00002 0.00077 0.00075 0.00151 2.64160 R39 2.05193 -0.00011 -0.00190 -0.00202 -0.00393 2.04801 R40 2.05206 0.00001 -0.00268 -0.00222 -0.00490 2.04716 R41 2.65266 -0.00007 -0.00280 -0.00259 -0.00539 2.64727 R42 2.65019 0.00067 0.00081 0.00284 0.00364 2.65383 R43 2.63536 -0.00031 -0.00099 -0.00182 -0.00281 2.63255 R44 2.05038 0.00025 0.00834 0.00798 0.01632 2.06670 R45 2.63616 -0.00027 -0.00273 -0.00311 -0.00584 2.63032 R46 2.05300 -0.00024 0.00569 0.00383 0.00952 2.06251 R47 2.63849 0.00023 0.00090 0.00142 0.00232 2.64081 R48 2.05267 -0.00010 -0.00360 -0.00342 -0.00702 2.04565 R49 2.63657 0.00006 -0.00237 -0.00186 -0.00423 2.63234 R50 2.05162 -0.00008 -0.00132 -0.00144 -0.00276 2.04886 R51 2.05208 0.00003 -0.00342 -0.00274 -0.00616 2.04592 R52 2.64904 -0.00028 -0.00019 -0.00103 -0.00122 2.64782 R53 2.65120 0.00032 -0.00084 0.00034 -0.00050 2.65070 R54 2.63611 -0.00025 -0.00021 -0.00101 -0.00124 2.63488 R55 2.05014 -0.00003 -0.00024 -0.00031 -0.00054 2.04959 R56 2.63556 -0.00001 0.00384 0.00331 0.00716 2.64272 R57 2.04697 0.00010 -0.00063 -0.00014 -0.00078 2.04620 R58 2.64079 -0.00017 0.00202 0.00115 0.00317 2.64396 R59 2.05239 -0.00001 0.00399 0.00329 0.00727 2.05966 R60 2.63578 0.00011 0.00966 0.00858 0.01825 2.65403 R61 2.05243 -0.00015 0.00023 -0.00041 -0.00018 2.05225 R62 2.05242 -0.00007 -0.00004 -0.00031 -0.00035 2.05207 R63 2.65077 -0.00386 -0.00077 -0.01549 -0.01575 2.63502 R64 2.65841 -0.00360 0.00232 -0.01234 -0.00974 2.64867 R65 2.62906 0.00321 -0.00918 0.00213 -0.00683 2.62223 R66 2.04467 0.00061 -0.00836 -0.00458 -0.01295 2.03173 R67 2.64734 0.00011 -0.01445 -0.01210 -0.02677 2.62056 R68 2.05209 0.00089 -0.00482 -0.00051 -0.00534 2.04676 R69 2.64818 -0.00166 -0.00656 -0.00785 -0.01470 2.63348 R70 2.05402 0.00003 -0.00756 -0.00622 -0.01378 2.04023 R71 2.63443 0.00052 -0.00461 0.00036 -0.00476 2.62967 R72 2.05294 0.00035 0.00435 0.00501 0.00936 2.06230 R73 2.05146 0.00003 -0.00565 -0.00463 -0.01028 2.04118 A1 1.95703 -0.00124 0.00911 -0.00547 -0.00073 1.95630 A2 1.75885 0.00089 -0.00513 0.00091 -0.00611 1.75274 A3 1.83607 -0.00063 0.00989 -0.00800 0.00591 1.84198 A4 2.05145 -0.00208 -0.01471 -0.03758 -0.05013 2.00133 A5 2.00510 0.00254 -0.00404 0.02965 0.02535 2.03045 A6 1.82743 0.00048 0.00715 0.01996 0.02654 1.85396 A7 1.83511 -0.00004 -0.00760 -0.00473 -0.01286 1.82225 A8 1.90036 -0.00165 -0.00150 -0.01275 -0.01616 1.88421 A9 2.02192 0.00157 0.00769 0.00903 0.02025 2.04218 A10 1.85273 0.00021 0.00309 0.00229 0.00578 1.85851 A11 1.91926 -0.00120 -0.00523 -0.00101 -0.00875 1.91050 A12 1.92531 0.00095 0.00284 0.00616 0.00964 1.93495 A13 1.87663 0.00069 -0.00029 0.00280 0.00262 1.87925 A14 1.92791 -0.00034 0.00017 -0.00343 -0.00405 1.92385 A15 2.01443 -0.00084 -0.00897 -0.00818 -0.01591 1.99852 A16 1.84475 -0.00013 0.00218 0.00066 0.00296 1.84771 A17 1.87392 -0.00023 0.00243 0.00237 0.00388 1.87780 A18 1.91723 0.00090 0.00537 0.00660 0.01199 1.92922 A19 1.89709 0.00005 0.00187 0.00670 0.00787 1.90496 A20 1.92813 0.00076 0.00265 0.00125 0.00611 1.93424 A21 1.99023 -0.00101 -0.00556 -0.00715 -0.01548 1.97475 A22 1.87561 -0.00011 0.00022 0.00071 0.00050 1.87611 A23 1.90389 0.00053 0.00050 0.00178 0.00367 1.90756 A24 1.86549 -0.00018 0.00057 -0.00303 -0.00211 1.86338 A25 1.99241 0.00041 0.01403 0.01295 0.02575 2.01816 A26 1.81068 0.00021 0.00067 0.00137 0.00478 1.81545 A27 1.75667 0.00024 -0.00083 0.00897 0.00593 1.76260 A28 2.06354 0.00043 -0.00035 0.00658 0.00494 2.06848 A29 1.96720 -0.00200 -0.01998 -0.04061 -0.05905 1.90815 A30 1.84032 0.00085 0.00748 0.01383 0.02077 1.86109 A31 1.66366 0.00124 -0.00343 0.00484 0.00460 1.66826 A32 1.68473 -0.00365 -0.03370 -0.04522 -0.07709 1.60764 A33 2.27356 0.00674 0.02713 0.10211 0.11072 2.38428 A34 2.76426 0.00298 0.00419 0.04287 0.04097 2.80524 A35 2.04043 -0.00980 -0.08829 -0.17233 -0.25259 1.78784 A36 1.17509 0.00816 0.13560 0.16240 0.28455 1.45964 A37 2.15061 -0.00071 0.00181 -0.00244 -0.00065 2.14996 A38 2.04735 -0.00000 -0.00526 -0.00434 -0.00962 2.03773 A39 2.08518 0.00071 0.00348 0.00679 0.01030 2.09548 A40 2.09534 -0.00023 -0.00074 -0.00210 -0.00288 2.09246 A41 2.09239 0.00029 0.00204 0.00370 0.00567 2.09806 A42 2.09541 -0.00006 -0.00114 -0.00156 -0.00277 2.09265 A43 2.09948 -0.00059 -0.00091 -0.00412 -0.00508 2.09439 A44 2.08571 0.00030 -0.00236 -0.00010 -0.00254 2.08317 A45 2.09748 0.00028 0.00302 0.00388 0.00681 2.10429 A46 2.09887 -0.00010 -0.00106 -0.00155 -0.00267 2.09620 A47 2.08686 0.00024 0.00319 0.00436 0.00751 2.09437 A48 2.09745 -0.00014 -0.00210 -0.00282 -0.00496 2.09249 A49 2.09413 0.00007 0.00064 0.00113 0.00174 2.09587 A50 2.09001 -0.00005 0.00161 0.00072 0.00232 2.09232 A51 2.09887 -0.00002 -0.00209 -0.00182 -0.00393 2.09494 A52 2.09324 0.00014 -0.00128 -0.00015 -0.00145 2.09179 A53 2.09672 -0.00027 -0.00050 -0.00248 -0.00297 2.09375 A54 2.09318 0.00014 0.00177 0.00261 0.00440 2.09758 A55 2.16576 -0.00224 0.00243 -0.01019 -0.00779 2.15797 A56 2.03962 0.00223 -0.00254 0.01018 0.00762 2.04724 A57 2.07622 0.00002 0.00042 0.00026 0.00067 2.07688 A58 2.10198 0.00025 0.00153 0.00274 0.00428 2.10626 A59 2.10173 -0.00009 -0.00158 -0.00170 -0.00328 2.09845 A60 2.07944 -0.00016 0.00007 -0.00104 -0.00097 2.07847 A61 2.10218 -0.00006 -0.00028 -0.00084 -0.00114 2.10105 A62 2.09124 0.00034 0.00244 0.00467 0.00711 2.09835 A63 2.08965 -0.00027 -0.00219 -0.00383 -0.00602 2.08364 A64 2.09790 -0.00026 0.00004 -0.00134 -0.00131 2.09659 A65 2.08885 0.00011 -0.00043 0.00019 -0.00025 2.08860 A66 2.09643 0.00015 0.00041 0.00115 0.00155 2.09798 A67 2.09795 0.00015 -0.00184 -0.00056 -0.00243 2.09552 A68 2.08375 -0.00029 0.00119 -0.00128 -0.00010 2.08364 A69 2.10143 0.00014 0.00072 0.00188 0.00259 2.10402 A70 2.09003 -0.00010 0.00023 -0.00022 -0.00003 2.09000 A71 2.09550 -0.00001 -0.00055 -0.00068 -0.00124 2.09426 A72 2.09765 0.00010 0.00034 0.00090 0.00121 2.09886 A73 2.16578 -0.00118 0.00331 -0.00382 -0.00052 2.16525 A74 2.03753 0.00099 -0.00030 0.00507 0.00475 2.04229 A75 2.07972 0.00020 -0.00297 -0.00115 -0.00413 2.07559 A76 2.10029 0.00007 0.00302 0.00286 0.00587 2.10616 A77 2.10106 0.00019 -0.00020 0.00138 0.00116 2.10222 A78 2.08184 -0.00026 -0.00279 -0.00423 -0.00704 2.07480 A79 2.10032 -0.00039 0.00202 -0.00061 0.00138 2.10169 A80 2.08506 0.00046 -0.00671 -0.00195 -0.00869 2.07637 A81 2.09726 -0.00007 0.00453 0.00229 0.00677 2.10404 A82 2.09628 -0.00018 -0.00223 -0.00304 -0.00527 2.09101 A83 2.08959 0.00017 0.00425 0.00455 0.00880 2.09839 A84 2.09731 0.00001 -0.00202 -0.00152 -0.00354 2.09377 A85 2.09683 0.00014 -0.00047 0.00055 0.00002 2.09686 A86 2.08879 -0.00031 -0.00159 -0.00370 -0.00534 2.08345 A87 2.09739 0.00017 0.00230 0.00322 0.00548 2.10287 A88 2.09262 0.00016 0.00068 0.00141 0.00206 2.09468 A89 2.09284 0.00003 0.00349 0.00314 0.00660 2.09944 A90 2.09766 -0.00019 -0.00423 -0.00459 -0.00885 2.08881 A91 2.15190 -0.00045 0.00254 -0.00048 0.00202 2.15391 A92 2.05153 0.00042 -0.00510 -0.00195 -0.00710 2.04443 A93 2.07875 0.00003 0.00301 0.00267 0.00564 2.08439 A94 2.09843 -0.00014 -0.00155 -0.00222 -0.00378 2.09465 A95 2.09595 -0.00007 0.00074 -0.00006 0.00069 2.09664 A96 2.08870 0.00021 0.00080 0.00227 0.00308 2.09178 A97 2.10436 0.00009 0.00116 0.00172 0.00288 2.10725 A98 2.08639 0.00018 0.00236 0.00323 0.00556 2.09195 A99 2.09242 -0.00027 -0.00347 -0.00494 -0.00844 2.08399 A100 2.09923 0.00025 0.00156 0.00258 0.00412 2.10336 A101 2.08720 0.00008 0.00281 0.00316 0.00595 2.09315 A102 2.09674 -0.00034 -0.00433 -0.00573 -0.01007 2.08667 A103 2.09410 -0.00028 -0.00449 -0.00520 -0.00969 2.08441 A104 2.08277 0.00022 0.00240 0.00339 0.00577 2.08854 A105 2.10631 0.00006 0.00209 0.00180 0.00386 2.11017 A106 2.09123 0.00005 0.00017 0.00036 0.00053 2.09176 A107 2.09363 0.00007 0.00104 0.00144 0.00246 2.09609 A108 2.09830 -0.00012 -0.00123 -0.00182 -0.00307 2.09523 A109 2.25452 0.00122 -0.00748 0.03117 0.01924 2.27375 A110 1.78269 0.00253 0.01767 0.06163 0.07516 1.85785 A111 2.09206 -0.00117 -0.01086 -0.00154 -0.01765 2.07441 A112 2.08276 0.00180 0.01506 0.01236 0.02636 2.10912 A113 2.09423 -0.00053 0.00080 0.00329 0.00200 2.09623 A114 2.10507 -0.00122 -0.01314 -0.01317 -0.02824 2.07683 A115 2.08738 0.00175 0.00553 0.00334 0.00754 2.09492 A116 2.09536 -0.00039 0.00354 0.00682 0.00896 2.10431 A117 2.10045 -0.00135 -0.00824 -0.01007 -0.01948 2.08097 A118 2.11174 -0.00117 -0.00352 -0.00946 -0.01336 2.09838 A119 2.08013 0.00056 -0.00063 0.00258 0.00183 2.08195 A120 2.09122 0.00062 0.00461 0.00701 0.01153 2.10275 A121 2.09960 -0.00027 0.00790 0.00451 0.01154 2.11114 A122 2.08331 0.00017 -0.00708 -0.00413 -0.01084 2.07247 A123 2.09977 0.00012 -0.00106 0.00014 -0.00049 2.09928 A124 2.08411 -0.00082 -0.00308 -0.00160 -0.00572 2.07839 A125 2.09808 0.00039 -0.00174 -0.00193 -0.00332 2.09476 A126 2.10051 0.00043 0.00535 0.00379 0.00950 2.11001 D1 1.16847 -0.00064 0.00445 -0.01195 -0.00669 1.16178 D2 -3.13547 -0.00115 0.00358 -0.01729 -0.01317 3.13455 D3 -0.95407 -0.00005 0.01191 -0.01276 0.00162 -0.95245 D4 -1.02779 0.00195 0.02056 0.03553 0.05707 -0.97072 D5 0.95146 0.00144 0.01969 0.03020 0.05059 1.00204 D6 3.13285 0.00254 0.02802 0.03473 0.06538 -3.08495 D7 -2.92373 0.00131 0.01176 0.01606 0.02889 -2.89484 D8 -0.94448 0.00080 0.01088 0.01072 0.02241 -0.92207 D9 1.23692 0.00189 0.01922 0.01525 0.03720 1.27411 D10 0.52892 -0.00112 -0.02522 -0.00546 -0.03149 0.49743 D11 -2.92888 0.00090 -0.04700 0.01969 -0.02404 -2.95292 D12 -1.78221 0.00686 0.09616 0.17065 0.27718 -1.50503 D13 2.55492 -0.00237 -0.03533 -0.03512 -0.07380 2.48112 D14 -0.90287 -0.00036 -0.05712 -0.00997 -0.06636 -0.96923 D15 0.24380 0.00561 0.08604 0.14099 0.23486 0.47866 D16 -1.56619 -0.00119 -0.04231 -0.01250 -0.05808 -1.62427 D17 1.25920 0.00082 -0.06409 0.01265 -0.05063 1.20857 D18 2.40587 0.00679 0.07906 0.16360 0.25059 2.65646 D19 -1.64051 -0.00049 -0.00548 -0.00118 -0.00899 -1.64950 D20 1.51030 -0.00049 -0.00940 -0.00195 -0.01365 1.49665 D21 2.51128 0.00157 -0.00490 0.02577 0.02197 2.53325 D22 -0.62109 0.00157 -0.00883 0.02500 0.01730 -0.60380 D23 0.26220 -0.00072 0.00549 -0.00363 0.00304 0.26524 D24 -2.87017 -0.00072 0.00156 -0.00441 -0.00163 -2.87180 D25 0.24285 0.00026 -0.01546 -0.01029 -0.02528 0.21758 D26 -2.83748 0.00017 -0.02107 -0.01519 -0.03579 -2.87327 D27 2.40360 -0.00017 0.00083 -0.00428 -0.00491 2.39869 D28 -0.67673 -0.00027 -0.00479 -0.00918 -0.01542 -0.69215 D29 -1.60297 -0.00066 -0.01576 -0.01561 -0.03040 -1.63337 D30 1.59988 -0.00076 -0.02138 -0.02051 -0.04091 1.55897 D31 -2.82292 0.00042 -0.00355 0.00947 0.00584 -2.81708 D32 -0.81801 0.00048 -0.00103 0.01003 0.00870 -0.80931 D33 1.36976 0.00075 -0.00070 0.00961 0.00906 1.37882 D34 1.38328 0.00031 0.00503 0.01023 0.01555 1.39883 D35 -2.89498 0.00036 0.00755 0.01078 0.01841 -2.87657 D36 -0.70722 0.00063 0.00787 0.01037 0.01878 -0.68844 D37 -0.65439 0.00021 0.00270 0.00438 0.00806 -0.64634 D38 1.35052 0.00026 0.00522 0.00493 0.01092 1.36144 D39 -2.74490 0.00053 0.00554 0.00452 0.01128 -2.73362 D40 2.84604 0.00075 0.00539 0.01789 0.02419 2.87023 D41 0.79213 0.00042 0.00249 0.01230 0.01520 0.80733 D42 -1.30912 0.00079 0.00366 0.02027 0.02416 -1.28496 D43 0.75406 0.00057 0.00970 0.01778 0.02808 0.78214 D44 -1.29985 0.00024 0.00679 0.01218 0.01909 -1.28076 D45 2.88207 0.00061 0.00796 0.02016 0.02806 2.91013 D46 -1.24389 0.00039 0.00313 0.01238 0.01624 -1.22764 D47 2.98539 0.00005 0.00023 0.00678 0.00725 2.99264 D48 0.88413 0.00043 0.00140 0.01476 0.01621 0.90035 D49 0.88938 -0.00043 -0.00729 -0.01872 -0.02424 0.86514 D50 -3.12404 0.00058 0.00238 -0.00007 0.00501 -3.11903 D51 -1.22232 0.00162 0.01029 0.01798 0.03060 -1.19172 D52 3.01365 -0.00066 -0.00831 -0.01365 -0.02197 2.99168 D53 -0.99977 0.00035 0.00137 0.00500 0.00728 -0.99250 D54 0.90195 0.00139 0.00927 0.02305 0.03287 0.93482 D55 -1.24659 -0.00062 -0.00749 -0.01353 -0.02066 -1.26725 D56 1.02317 0.00039 0.00219 0.00512 0.00859 1.03176 D57 2.92489 0.00143 0.01009 0.02317 0.03418 2.95908 D58 -0.51950 0.00014 0.01900 0.00959 0.02568 -0.49382 D59 -2.66654 0.00288 0.13395 0.06574 0.19939 -2.46715 D60 1.93832 0.00290 -0.02212 0.02022 0.01633 1.95465 D61 -2.65641 -0.00092 0.00558 -0.01004 -0.01037 -2.66678 D62 1.47973 0.00182 0.12053 0.04611 0.16334 1.64307 D63 -0.19859 0.00184 -0.03554 0.00059 -0.01972 -0.21832 D64 1.47078 -0.00065 0.01381 0.00206 0.00940 1.48018 D65 -0.67626 0.00209 0.12876 0.05820 0.18310 -0.49316 D66 -2.35458 0.00211 -0.02731 0.01268 0.00004 -2.35454 D67 0.52488 0.00012 0.00723 0.01040 0.01701 0.54189 D68 -2.59785 -0.00001 0.00537 0.00453 0.00926 -2.58859 D69 2.75111 0.00116 0.02635 0.03375 0.06006 2.81117 D70 -0.37162 0.00103 0.02448 0.02788 0.05231 -0.31931 D71 -1.31406 -0.00049 0.00545 -0.00440 0.00174 -1.31233 D72 1.84639 -0.00063 0.00358 -0.01027 -0.00602 1.84037 D73 -1.39537 -0.00026 0.00221 -0.00095 -0.00009 -1.39546 D74 1.69755 -0.00016 0.01228 0.00506 0.01593 1.71348 D75 2.75828 0.00008 -0.00425 -0.00217 -0.00599 2.75229 D76 -0.43198 0.00018 0.00582 0.00384 0.01003 -0.42195 D77 0.48300 0.00029 0.00476 0.00760 0.01336 0.49636 D78 -2.70726 0.00039 0.01483 0.01361 0.02938 -2.67789 D79 0.48061 0.00371 0.07186 0.02598 0.09545 0.57606 D80 -2.07352 -0.00038 0.07461 -0.13159 -0.06374 -2.13726 D81 2.62428 0.00178 -0.03877 -0.02187 -0.06543 2.55885 D82 0.07015 -0.00232 -0.03602 -0.17944 -0.22461 -0.15447 D83 -1.80731 -0.00365 0.05690 -0.07284 -0.00221 -1.80952 D84 1.92174 -0.00775 0.05965 -0.23041 -0.16140 1.76035 D85 3.14115 -0.00011 -0.00978 -0.00642 -0.01627 3.12487 D86 -0.01077 -0.00005 0.00185 -0.00093 0.00090 -0.00987 D87 -0.00986 -0.00011 -0.00583 -0.00569 -0.01156 -0.02141 D88 3.12141 -0.00005 0.00580 -0.00020 0.00561 3.12703 D89 -3.13253 0.00004 0.00005 0.00155 0.00161 -3.13092 D90 0.04383 0.00027 0.00963 0.01244 0.02201 0.06584 D91 0.01792 0.00005 -0.00371 0.00085 -0.00285 0.01508 D92 -3.08891 0.00028 0.00587 0.01175 0.01756 -3.07135 D93 -0.00172 0.00008 0.00967 0.00598 0.01562 0.01391 D94 3.13940 -0.00002 -0.00017 -0.00072 -0.00099 3.13841 D95 -3.13297 0.00002 -0.00203 0.00045 -0.00155 -3.13451 D96 0.00815 -0.00008 -0.01186 -0.00625 -0.01816 -0.01001 D97 -0.01437 0.00003 0.00949 0.00372 0.01323 -0.00114 D98 -3.13587 0.00005 0.00223 0.00219 0.00441 -3.13146 D99 3.09222 -0.00020 -0.00024 -0.00733 -0.00761 3.08461 D100 -0.02928 -0.00019 -0.00749 -0.00887 -0.01643 -0.04571 D101 0.00537 -0.00001 -0.00392 -0.00145 -0.00538 -0.00001 D102 3.13617 -0.00004 -0.00437 -0.00273 -0.00709 3.12907 D103 -3.13575 0.00010 0.00600 0.00529 0.01121 -3.12453 D104 -0.00495 0.00007 0.00555 0.00401 0.00950 0.00455 D105 0.00268 -0.00004 -0.00565 -0.00337 -0.00904 -0.00636 D106 -3.12814 -0.00001 -0.00519 -0.00206 -0.00727 -3.13541 D107 3.12408 -0.00006 0.00171 -0.00179 -0.00013 3.12395 D108 -0.00674 -0.00003 0.00217 -0.00049 0.00164 -0.00511 D109 -3.07097 -0.00016 -0.00421 -0.00493 -0.00911 -3.08007 D110 0.06245 -0.00013 -0.00154 -0.00337 -0.00488 0.05757 D111 0.00817 0.00000 0.00141 0.00038 0.00179 0.00996 D112 3.14158 0.00004 0.00409 0.00194 0.00602 -3.13558 D113 3.08617 -0.00001 0.00233 0.00249 0.00485 3.09101 D114 -0.03944 -0.00001 0.00475 0.00300 0.00780 -0.03164 D115 0.00255 -0.00002 -0.00308 -0.00174 -0.00483 -0.00228 D116 -3.12305 -0.00001 -0.00065 -0.00123 -0.00188 -3.12493 D117 -0.00839 -0.00001 -0.00380 -0.00109 -0.00487 -0.01327 D118 3.13070 0.00002 0.00081 0.00094 0.00176 3.13245 D119 3.14127 -0.00004 -0.00643 -0.00262 -0.00904 3.13223 D120 -0.00282 -0.00001 -0.00182 -0.00060 -0.00241 -0.00524 D121 -0.01310 0.00004 0.00717 0.00383 0.01100 -0.00210 D122 3.13971 -0.00002 0.00133 -0.00028 0.00106 3.14077 D123 3.11252 0.00003 0.00478 0.00339 0.00819 3.12071 D124 -0.01785 -0.00002 -0.00106 -0.00071 -0.00175 -0.01960 D125 -0.00217 0.00003 0.00778 0.00312 0.01090 0.00873 D126 3.13896 0.00000 -0.00013 -0.00007 -0.00018 3.13877 D127 -3.14125 -0.00000 0.00315 0.00109 0.00424 -3.13701 D128 -0.00012 -0.00003 -0.00475 -0.00211 -0.00685 -0.00697 D129 0.01289 -0.00004 -0.00949 -0.00450 -0.01399 -0.00110 D130 -3.12824 -0.00002 -0.00158 -0.00130 -0.00287 -3.13111 D131 -3.14004 0.00001 -0.00358 -0.00038 -0.00394 3.13920 D132 0.00201 0.00004 0.00433 0.00282 0.00717 0.00919 D133 3.13921 -0.00015 -0.00417 -0.00676 -0.01094 3.12827 D134 -0.00587 -0.00010 0.00073 -0.00353 -0.00278 -0.00865 D135 -0.02167 -0.00001 -0.00223 -0.00069 -0.00295 -0.02463 D136 3.11643 0.00004 0.00267 0.00254 0.00520 3.12163 D137 -3.13240 0.00006 -0.00154 0.00268 0.00117 -3.13123 D138 0.04459 0.00027 0.00434 0.01140 0.01567 0.06026 D139 0.02708 -0.00005 -0.00338 -0.00285 -0.00620 0.02088 D140 -3.07911 0.00016 0.00249 0.00587 0.00830 -3.07081 D141 0.00312 0.00003 0.00159 0.00142 0.00300 0.00612 D142 -3.14045 -0.00001 -0.00100 -0.00059 -0.00162 3.14111 D143 -3.13503 -0.00003 -0.00327 -0.00178 -0.00504 -3.14007 D144 0.00459 -0.00006 -0.00585 -0.00380 -0.00966 -0.00508 D145 -0.01395 0.00008 0.00968 0.00566 0.01532 0.00137 D146 -3.13598 0.00004 -0.00156 0.00099 -0.00053 -3.13650 D147 3.09199 -0.00012 0.00357 -0.00321 0.00027 3.09226 D148 -0.03003 -0.00016 -0.00767 -0.00788 -0.01557 -0.04561 D149 0.01030 0.00000 0.00475 0.00141 0.00620 0.01650 D150 3.14038 -0.00005 -0.00368 -0.00290 -0.00663 3.13375 D151 -3.12930 0.00004 0.00735 0.00343 0.01080 -3.11850 D152 0.00077 -0.00002 -0.00109 -0.00089 -0.00204 -0.00126 D153 -0.00491 -0.00005 -0.01038 -0.00493 -0.01533 -0.02023 D154 -3.13495 0.00000 -0.00194 -0.00065 -0.00268 -3.13763 D155 3.11702 -0.00002 0.00085 -0.00032 0.00057 3.11759 D156 -0.01302 0.00003 0.00929 0.00396 0.01322 0.00020 D157 3.07852 0.00005 0.00690 0.00314 0.01013 3.08865 D158 -0.07883 0.00006 0.00609 0.00315 0.00931 -0.06952 D159 -0.01368 -0.00006 -0.00305 -0.00283 -0.00590 -0.01959 D160 3.11215 -0.00005 -0.00387 -0.00283 -0.00672 3.10543 D161 -3.06999 -0.00003 -0.00224 -0.00196 -0.00413 -3.07412 D162 0.07754 -0.00005 -0.00812 -0.00412 -0.01223 0.06530 D163 0.02505 0.00005 0.00738 0.00371 0.01113 0.03618 D164 -3.11062 0.00003 0.00150 0.00155 0.00304 -3.10758 D165 -0.00505 0.00004 -0.00312 0.00033 -0.00278 -0.00784 D166 3.13231 0.00006 0.00306 0.00283 0.00593 3.13824 D167 -3.13095 0.00004 -0.00231 0.00035 -0.00195 -3.13290 D168 0.00641 0.00005 0.00387 0.00285 0.00677 0.01318 D169 -0.01760 -0.00001 -0.00548 -0.00199 -0.00743 -0.02503 D170 3.12710 0.00003 0.00041 0.00111 0.00155 3.12865 D171 3.11804 0.00001 0.00046 0.00021 0.00067 3.11872 D172 -0.02044 0.00004 0.00635 0.00331 0.00966 -0.01078 D173 0.01271 -0.00000 0.00501 0.00135 0.00635 0.01906 D174 -3.13684 -0.00003 -0.00015 -0.00116 -0.00134 -3.13818 D175 -3.12463 -0.00002 -0.00124 -0.00118 -0.00237 -3.12700 D176 0.00901 -0.00005 -0.00641 -0.00369 -0.01006 -0.00106 D177 -0.00142 -0.00001 -0.00073 -0.00051 -0.00123 -0.00265 D178 -3.13503 0.00002 0.00445 0.00199 0.00643 -3.12860 D179 3.13703 -0.00005 -0.00670 -0.00365 -0.01033 3.12669 D180 0.00342 -0.00002 -0.00153 -0.00115 -0.00267 0.00075 D181 -2.33925 -0.00667 -0.07030 -0.25489 -0.32388 -2.66313 D182 0.75162 -0.00553 -0.02746 -0.19971 -0.22442 0.52720 D183 0.12742 -0.00078 -0.06562 -0.05420 -0.12107 0.00635 D184 -3.06490 0.00037 -0.02278 0.00098 -0.02161 -3.08650 D185 2.47735 0.00556 0.06902 0.21841 0.28800 2.76535 D186 -0.66172 0.00483 0.02648 0.17627 0.20189 -0.45983 D187 -0.14586 0.00110 0.07128 0.06844 0.13978 -0.00609 D188 2.99825 0.00037 0.02874 0.02631 0.05367 3.05192 D189 -0.03510 0.00023 0.01485 0.01709 0.03321 -0.00189 D190 3.09130 0.00039 0.03632 0.02705 0.06387 -3.12801 D191 -3.12565 -0.00094 -0.02903 -0.03893 -0.06604 3.09149 D192 0.00075 -0.00079 -0.00756 -0.02897 -0.03538 -0.03463 D193 0.07155 -0.00088 -0.02441 -0.04457 -0.07014 0.00141 D194 -3.10441 -0.00038 -0.03380 -0.02759 -0.06211 3.11666 D195 -3.07257 -0.00015 0.01855 -0.00229 0.01486 -3.05771 D196 0.03465 0.00036 0.00916 0.01469 0.02289 0.05754 D197 -0.03892 -0.00011 0.02915 0.00612 0.03607 -0.00286 D198 3.13610 -0.00014 0.01401 -0.00269 0.01109 -3.13599 D199 3.11795 -0.00026 0.00764 -0.00385 0.00512 3.12307 D200 0.00980 -0.00030 -0.00750 -0.01266 -0.01985 -0.01006 D201 0.02032 0.00049 -0.02408 0.00786 -0.01723 0.00309 D202 3.12843 0.00053 -0.00911 0.01657 0.00772 3.13615 D203 -3.08657 -0.00002 -0.01451 -0.00921 -0.02518 -3.11175 D204 0.02154 0.00001 0.00046 -0.00050 -0.00023 0.02130 Item Value Threshold Converged? Maximum Force 0.009799 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 1.025568 0.001800 NO RMS Displacement 0.139049 0.001200 NO Predicted change in Energy=-1.910425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.416575 0.299101 -1.078106 2 6 0 -0.698099 0.744008 -2.732930 3 1 0 -0.462227 -0.225621 -3.198897 4 1 0 -1.491306 1.192241 -3.334818 5 6 0 0.555255 1.629920 -2.733201 6 1 0 0.652695 2.069590 -3.735278 7 1 0 0.422615 2.474560 -2.046889 8 6 0 1.866057 0.882538 -2.423303 9 1 0 2.707803 1.505594 -2.710657 10 1 0 1.930858 -0.043015 -2.999568 11 15 0 2.033249 0.411706 -0.631291 12 46 0 0.156426 -0.686234 0.321451 13 6 0 -2.769289 -0.800563 -1.591819 14 6 0 -4.075758 -0.361924 -1.785250 15 6 0 -2.445566 -2.149268 -1.788089 16 6 0 -5.055497 -1.260872 -2.199040 17 1 0 -4.333198 0.684402 -1.620044 18 6 0 -3.426706 -3.048182 -2.194167 19 1 0 -1.433475 -2.493760 -1.569645 20 6 0 -4.730931 -2.609541 -2.404634 21 1 0 -6.079442 -0.920050 -2.348144 22 1 0 -3.175999 -4.094053 -2.336476 23 1 0 -5.496992 -3.308839 -2.715130 24 6 0 -2.212419 1.837442 -0.456565 25 6 0 -2.443011 2.964249 -1.249408 26 6 0 -2.545919 1.884586 0.907481 27 6 0 -2.984138 4.123189 -0.697339 28 1 0 -2.196104 2.947834 -2.315354 29 6 0 -3.096395 3.041585 1.459731 30 1 0 -2.361609 1.028985 1.542971 31 6 0 -3.317315 4.164259 0.656706 32 1 0 -3.148621 4.992358 -1.326984 33 1 0 -3.348316 3.059927 2.513643 34 1 0 -3.735543 5.067470 1.084328 35 6 0 3.667462 -0.411023 -0.539260 36 6 0 4.755739 -0.088148 -1.360148 37 6 0 3.813601 -1.434793 0.410863 38 6 0 5.973548 -0.749670 -1.218659 39 1 0 4.663760 0.692037 -2.121016 40 6 0 5.028819 -2.099135 0.549749 41 1 0 2.947510 -1.732533 1.004552 42 6 0 6.112084 -1.751091 -0.253854 43 1 0 6.809671 -0.494694 -1.857186 44 1 0 5.121424 -2.890142 1.285443 45 1 0 7.052774 -2.275249 -0.142057 46 6 0 2.230113 2.051849 0.142253 47 6 0 3.441053 2.756552 0.159189 48 6 0 1.086421 2.633263 0.709230 49 6 0 3.496903 4.033999 0.715183 50 1 0 4.339840 2.304278 -0.245761 51 6 0 1.133199 3.921953 1.250336 52 1 0 0.154535 2.082188 0.728301 53 6 0 2.348172 4.626452 1.250871 54 1 0 4.440285 4.579654 0.730441 55 1 0 0.234297 4.359929 1.674076 56 1 0 2.398694 5.622967 1.679363 57 6 0 -1.322927 -1.254423 1.713146 58 6 0 -2.650514 -1.631536 1.514076 59 6 0 -0.960787 -0.674006 2.936461 60 6 0 -3.602924 -1.431336 2.503184 61 1 0 -2.940380 -2.124520 0.603648 62 6 0 -1.917115 -0.476771 3.921140 63 1 0 0.075853 -0.446751 3.152869 64 6 0 -3.242277 -0.849155 3.716878 65 1 0 -4.621067 -1.744413 2.327121 66 1 0 -1.607569 -0.044877 4.874364 67 1 0 -3.985323 -0.699622 4.486450 68 35 0 1.084395 -3.128790 0.755933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1064946 0.0761271 0.0614378 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5574.1317741360 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5573.9091719547 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25189 LenP2D= 76750. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.63D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998800 0.006879 0.012159 -0.046931 Ang= 5.61 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.33543905 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25189 LenP2D= 76750. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.006868299 0.010464764 -0.006233817 2 6 -0.001203581 -0.006387770 0.000327658 3 1 0.001614041 0.003127423 -0.001205441 4 1 0.001553868 0.000591230 0.000792598 5 6 -0.000876943 0.000551417 0.001373403 6 1 0.000361672 -0.000676543 -0.001349167 7 1 -0.001175520 -0.000382720 0.000154637 8 6 0.004952545 0.000304662 -0.004303546 9 1 -0.004776953 0.002756881 0.000723281 10 1 0.000849028 -0.001417483 0.001607304 11 15 -0.002895009 -0.005633244 0.008815704 12 46 0.013388881 -0.025148702 -0.007938588 13 6 -0.005312151 -0.003572919 -0.001237132 14 6 0.004623679 0.007935758 0.000772246 15 6 -0.003859138 -0.002543430 0.000295069 16 6 0.004057732 -0.005417379 0.001023989 17 1 -0.000555843 -0.003180888 0.000117334 18 6 -0.001588692 -0.002696803 0.001623561 19 1 0.002261910 0.000440439 0.000463616 20 6 0.002130251 0.007953740 -0.001832877 21 1 -0.002365534 -0.000755708 0.000001879 22 1 -0.000540263 -0.000517934 -0.000173385 23 1 0.001676862 -0.001007401 0.000565496 24 6 0.000006416 -0.005781946 -0.000706144 25 6 -0.001996157 0.000610616 0.010570504 26 6 0.000629049 0.002080906 -0.002547340 27 6 0.001300448 0.001661574 -0.000839753 28 1 0.000804219 0.000287640 -0.006182886 29 6 -0.000088521 -0.000491226 0.003725563 30 1 -0.000044413 -0.000628965 0.000184846 31 6 -0.001522357 -0.001545326 -0.000002725 32 1 0.000030023 0.000054984 -0.000089097 33 1 0.000202581 -0.000007166 -0.001132504 34 1 0.000595700 0.001424113 -0.000899844 35 6 0.001318273 -0.002201507 -0.002476003 36 6 -0.000492313 0.007870717 0.006557314 37 6 0.003239624 0.005023426 -0.003976032 38 6 0.001045269 -0.002121261 -0.002480561 39 1 -0.000102650 -0.003931709 -0.002908529 40 6 -0.001005450 0.001312227 -0.000483285 41 1 -0.009061072 0.001389916 0.002186959 42 6 0.001313248 -0.000187381 0.001342581 43 1 -0.001487824 0.001178311 0.001505136 44 1 0.000020066 -0.000919758 -0.000384227 45 1 -0.002569585 -0.000776488 0.000541264 46 6 0.000673409 0.000921589 -0.003957793 47 6 0.000110252 0.000819774 -0.000501098 48 6 -0.000347820 0.006270002 -0.002518944 49 6 -0.000882660 0.003269999 -0.000696772 50 1 -0.000015024 -0.000319072 0.000091444 51 6 -0.007899761 -0.000915909 0.001922390 52 1 -0.000278379 -0.000370936 -0.000068783 53 6 0.006329404 -0.003890949 -0.000068965 54 1 0.002143782 -0.001551713 0.000164618 55 1 -0.000282278 0.000003130 0.000324479 56 1 -0.000139620 0.000003461 0.000189310 57 6 -0.004145322 0.019457589 0.012672507 58 6 -0.007606009 -0.008146902 0.004163236 59 6 -0.003527735 -0.009818228 0.008057167 60 6 -0.000050628 -0.001848573 -0.007089649 61 1 0.002230119 0.000986003 0.004704303 62 6 -0.000922851 0.001848866 -0.014413984 63 1 -0.003246888 0.003788092 0.001248843 64 6 0.002287317 0.001881281 0.003430177 65 1 0.005122130 -0.000310112 0.000154138 66 1 0.001980308 -0.000484391 0.001700440 67 1 0.001683860 0.001402467 -0.003624095 68 35 0.009197278 0.007915442 -0.001772029 ------------------------------------------------------------------- Cartesian Forces: Max 0.025148702 RMS 0.004318119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016253561 RMS 0.003023078 Search for a local minimum. Step number 3 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.00D-02 DEPred=-1.91D-02 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 9.99D-01 DXNew= 8.4853D-01 2.9982D+00 Trust test= 5.25D-01 RLast= 9.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00348 0.00480 0.00540 0.00608 Eigenvalues --- 0.00622 0.00699 0.00801 0.00871 0.01450 Eigenvalues --- 0.01479 0.01506 0.01537 0.01752 0.01935 Eigenvalues --- 0.02028 0.02036 0.02040 0.02045 0.02047 Eigenvalues --- 0.02058 0.02068 0.02073 0.02079 0.02080 Eigenvalues --- 0.02086 0.02090 0.02094 0.02095 0.02103 Eigenvalues --- 0.02105 0.02110 0.02111 0.02117 0.02121 Eigenvalues --- 0.02123 0.02124 0.02134 0.02135 0.02137 Eigenvalues --- 0.02140 0.02142 0.02143 0.02145 0.02145 Eigenvalues --- 0.02148 0.02150 0.02153 0.02167 0.02170 Eigenvalues --- 0.02172 0.02179 0.02186 0.02204 0.02230 Eigenvalues --- 0.03020 0.03512 0.04111 0.04340 0.04581 Eigenvalues --- 0.04667 0.04843 0.05195 0.05547 0.05791 Eigenvalues --- 0.06447 0.07221 0.08112 0.08358 0.08602 Eigenvalues --- 0.08627 0.09054 0.09390 0.09524 0.10991 Eigenvalues --- 0.12447 0.13062 0.13104 0.13924 0.15253 Eigenvalues --- 0.15905 0.15942 0.15976 0.15988 0.15991 Eigenvalues --- 0.15995 0.15996 0.15997 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16373 0.17472 0.18706 0.19399 0.21288 Eigenvalues --- 0.21921 0.21986 0.21998 0.21999 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.22013 Eigenvalues --- 0.22049 0.22348 0.22877 0.23139 0.23464 Eigenvalues --- 0.23472 0.23489 0.23517 0.23554 0.23947 Eigenvalues --- 0.24067 0.24976 0.24995 0.25431 0.27196 Eigenvalues --- 0.27667 0.28613 0.33795 0.33931 0.34031 Eigenvalues --- 0.34142 0.34239 0.34527 0.34790 0.35010 Eigenvalues --- 0.35037 0.35066 0.35096 0.35121 0.35152 Eigenvalues --- 0.35192 0.35243 0.35266 0.35267 0.35279 Eigenvalues --- 0.35280 0.35318 0.35377 0.35397 0.35472 Eigenvalues --- 0.35487 0.35507 0.35572 0.35666 0.35738 Eigenvalues --- 0.35794 0.35957 0.37238 0.40891 0.41413 Eigenvalues --- 0.41486 0.41554 0.41566 0.41720 0.41733 Eigenvalues --- 0.41802 0.41970 0.42411 0.44834 0.44875 Eigenvalues --- 0.45135 0.45185 0.45323 0.45455 0.45495 Eigenvalues --- 0.45643 0.45786 0.45879 0.45972 0.46214 Eigenvalues --- 0.46263 0.46282 0.46367 0.46581 0.46651 Eigenvalues --- 0.46745 0.46900 0.51156 RFO step: Lambda=-1.40822194D-02 EMin= 2.75952490D-03 Quartic linear search produced a step of -0.19731. Iteration 1 RMS(Cart)= 0.14216060 RMS(Int)= 0.00430462 Iteration 2 RMS(Cart)= 0.00992511 RMS(Int)= 0.00047859 Iteration 3 RMS(Cart)= 0.00004541 RMS(Int)= 0.00047823 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00047823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51133 -0.00323 0.00015 -0.00691 -0.00733 3.50400 R2 4.39294 -0.00175 0.01389 -0.03690 -0.02241 4.37053 R3 3.43442 0.00251 0.00497 -0.00334 0.00163 3.43605 R4 3.47739 -0.00289 -0.00331 -0.00013 -0.00344 3.47395 R5 2.08122 -0.00343 -0.00219 -0.00108 -0.00327 2.07795 R6 2.06349 0.00178 0.00131 0.00035 0.00166 2.06515 R7 2.90043 -0.00250 0.00143 -0.00678 -0.00551 2.89492 R8 2.07609 -0.00154 -0.00088 -0.00068 -0.00156 2.07453 R9 2.07184 -0.00037 -0.00011 -0.00037 -0.00048 2.07137 R10 2.91093 -0.00371 -0.00075 -0.00478 -0.00651 2.90442 R11 2.05216 0.00550 0.00348 0.00202 0.00550 2.05766 R12 2.06398 0.00215 0.00146 0.00059 0.00205 2.06603 R13 3.51557 -0.00090 0.00021 -0.00251 -0.00209 3.51348 R14 4.48612 0.01549 0.00676 0.05508 0.06226 4.54838 R15 3.46187 0.00271 -0.00020 0.00827 0.00807 3.46993 R16 3.44697 0.00616 0.00602 0.00317 0.00920 3.45617 R17 3.98555 -0.01382 -0.01842 -0.00087 -0.01929 3.96626 R18 5.00545 -0.00971 -0.00139 -0.04553 -0.04692 4.95852 R19 2.62983 0.00642 0.00305 0.00201 0.00507 2.63490 R20 2.64719 0.00301 0.00112 0.00168 0.00280 2.64999 R21 2.63155 0.00226 0.00127 0.00023 0.00151 2.63306 R22 2.06003 -0.00316 -0.00193 -0.00098 -0.00290 2.05713 R23 2.62908 0.00207 0.00079 0.00093 0.00172 2.63080 R24 2.06207 -0.00226 -0.00140 -0.00065 -0.00205 2.06002 R25 2.65001 -0.00441 -0.00280 0.00004 -0.00277 2.64725 R26 2.05872 -0.00245 -0.00122 -0.00127 -0.00250 2.05622 R27 2.63053 0.00463 0.00199 0.00138 0.00336 2.63389 R28 2.05011 0.00052 0.00028 0.00024 0.00052 2.05063 R29 2.04604 0.00203 0.00121 0.00074 0.00195 2.04799 R30 2.63985 0.00376 0.00191 0.00102 0.00293 2.64278 R31 2.65509 0.00065 0.00037 0.00073 0.00110 2.65620 R32 2.63259 0.00198 0.00112 0.00034 0.00146 2.63404 R33 2.06791 -0.00622 -0.00368 -0.00215 -0.00582 2.06209 R34 2.63659 -0.00128 -0.00088 0.00025 -0.00063 2.63596 R35 2.04394 0.00044 0.00093 0.00048 0.00140 2.04534 R36 2.63624 -0.00003 0.00007 -0.00019 -0.00012 2.63612 R37 2.05187 0.00000 0.00008 -0.00017 -0.00008 2.05178 R38 2.64160 -0.00041 -0.00030 -0.00015 -0.00045 2.64115 R39 2.04801 0.00115 0.00077 0.00028 0.00105 2.04906 R40 2.04716 0.00178 0.00097 0.00081 0.00177 2.04894 R41 2.64727 0.00384 0.00106 0.00288 0.00396 2.65123 R42 2.65383 -0.00223 -0.00072 -0.00184 -0.00253 2.65130 R43 2.63255 0.00026 0.00055 -0.00076 -0.00021 2.63234 R44 2.06670 -0.00488 -0.00322 -0.00096 -0.00418 2.06252 R45 2.63032 0.00280 0.00115 0.00125 0.00241 2.63272 R46 2.06251 -0.00872 -0.00188 -0.01043 -0.01231 2.05020 R47 2.64081 -0.00154 -0.00046 -0.00120 -0.00168 2.63913 R48 2.04565 0.00228 0.00139 0.00081 0.00220 2.04785 R49 2.63234 0.00106 0.00084 -0.00062 0.00019 2.63253 R50 2.04886 0.00096 0.00054 0.00046 0.00100 2.04986 R51 2.04592 0.00252 0.00122 0.00149 0.00271 2.04863 R52 2.64782 0.00010 0.00024 0.00024 0.00048 2.64830 R53 2.65070 0.00095 0.00010 0.00102 0.00111 2.65181 R54 2.63488 -0.00023 0.00024 -0.00045 -0.00021 2.63467 R55 2.04959 0.00021 0.00011 0.00014 0.00024 2.04984 R56 2.64272 -0.00317 -0.00141 -0.00109 -0.00251 2.64021 R57 2.04620 -0.00011 0.00015 -0.00065 -0.00050 2.04570 R58 2.64396 -0.00225 -0.00062 -0.00160 -0.00223 2.64173 R59 2.05966 -0.00258 -0.00143 -0.00104 -0.00247 2.05719 R60 2.65403 -0.00771 -0.00360 -0.00209 -0.00569 2.64833 R61 2.05225 -0.00036 0.00004 -0.00057 -0.00053 2.05172 R62 2.05207 -0.00006 0.00007 -0.00020 -0.00013 2.05195 R63 2.63502 0.00099 0.00311 -0.00333 -0.00019 2.63483 R64 2.64867 0.00048 0.00192 -0.00139 0.00061 2.64928 R65 2.62223 0.01074 0.00135 0.00875 0.01005 2.63228 R66 2.03173 0.00451 0.00255 0.00118 0.00373 2.03546 R67 2.62056 0.01111 0.00528 0.00292 0.00825 2.62881 R68 2.04676 0.00329 0.00105 0.00238 0.00343 2.05019 R69 2.63348 0.00290 0.00290 -0.00130 0.00152 2.63500 R70 2.04023 0.00509 0.00272 0.00250 0.00522 2.04545 R71 2.62967 0.00364 0.00094 0.00258 0.00349 2.63316 R72 2.06230 -0.00238 -0.00185 -0.00008 -0.00192 2.06038 R73 2.04118 0.00405 0.00203 0.00227 0.00429 2.04548 A1 1.95630 0.00285 0.00014 0.00688 0.00767 1.96398 A2 1.75274 -0.00161 0.00120 -0.01933 -0.01791 1.73483 A3 1.84198 -0.00247 -0.00117 0.00418 0.00216 1.84414 A4 2.00133 -0.00287 0.00989 -0.02870 -0.01928 1.98205 A5 2.03045 0.00234 -0.00500 0.02130 0.01627 2.04673 A6 1.85396 0.00116 -0.00524 0.01230 0.00730 1.86126 A7 1.82225 0.00066 0.00254 -0.00297 -0.00054 1.82171 A8 1.88421 0.00083 0.00319 -0.00746 -0.00387 1.88033 A9 2.04218 -0.00306 -0.00400 0.00348 -0.00095 2.04123 A10 1.85851 -0.00090 -0.00114 -0.00087 -0.00205 1.85646 A11 1.91050 0.00243 0.00173 0.00597 0.00814 1.91865 A12 1.93495 0.00019 -0.00190 0.00126 -0.00089 1.93406 A13 1.87925 -0.00077 -0.00052 0.00199 0.00137 1.88062 A14 1.92385 -0.00081 0.00080 -0.00245 -0.00122 1.92263 A15 1.99852 0.00368 0.00314 0.00096 0.00350 2.00202 A16 1.84771 0.00054 -0.00058 0.00075 0.00009 1.84781 A17 1.87780 -0.00059 -0.00076 0.00394 0.00357 1.88136 A18 1.92922 -0.00222 -0.00237 -0.00479 -0.00717 1.92205 A19 1.90496 -0.00215 -0.00155 -0.00899 -0.01037 1.89460 A20 1.93424 0.00076 -0.00121 0.01132 0.00962 1.94386 A21 1.97475 0.00211 0.00305 -0.00356 -0.00006 1.97470 A22 1.87611 0.00057 -0.00010 0.00222 0.00225 1.87836 A23 1.90756 -0.00064 -0.00072 -0.00559 -0.00678 1.90077 A24 1.86338 -0.00066 0.00042 0.00503 0.00551 1.86889 A25 2.01816 -0.00314 -0.00508 -0.00165 -0.00682 2.01133 A26 1.81545 -0.00797 -0.00094 -0.02131 -0.02439 1.79107 A27 1.76260 0.00374 -0.00117 -0.01292 -0.01462 1.74798 A28 2.06848 0.01625 -0.00097 0.08892 0.08824 2.15671 A29 1.90815 -0.00331 0.01165 -0.03625 -0.02458 1.88357 A30 1.86109 -0.00781 -0.00410 -0.03388 -0.03767 1.82342 A31 1.66826 -0.00271 -0.00091 -0.01628 -0.01816 1.65010 A32 1.60764 0.00389 0.01521 -0.03106 -0.01817 1.58947 A33 2.38428 -0.00306 -0.02185 0.03245 0.01371 2.39799 A34 2.80524 -0.00391 -0.00808 -0.00651 -0.01493 2.79030 A35 1.78784 0.00899 0.04984 -0.04412 0.00439 1.79223 A36 1.45964 -0.00667 -0.05614 0.09147 0.03864 1.49827 A37 2.14996 -0.00135 0.00013 -0.00310 -0.00300 2.14696 A38 2.03773 0.00248 0.00190 0.00099 0.00286 2.04060 A39 2.09548 -0.00113 -0.00203 0.00216 0.00011 2.09559 A40 2.09246 -0.00000 0.00057 -0.00079 -0.00021 2.09225 A41 2.09806 -0.00036 -0.00112 0.00072 -0.00040 2.09766 A42 2.09265 0.00036 0.00055 0.00008 0.00063 2.09328 A43 2.09439 -0.00073 0.00100 -0.00257 -0.00155 2.09284 A44 2.08317 0.00103 0.00050 0.00137 0.00188 2.08505 A45 2.10429 -0.00030 -0.00134 0.00096 -0.00038 2.10391 A46 2.09620 0.00056 0.00053 -0.00054 -0.00001 2.09619 A47 2.09437 -0.00059 -0.00148 0.00167 0.00020 2.09457 A48 2.09249 0.00003 0.00098 -0.00116 -0.00017 2.09231 A49 2.09587 0.00012 -0.00034 0.00070 0.00036 2.09623 A50 2.09232 -0.00061 -0.00046 -0.00085 -0.00131 2.09102 A51 2.09494 0.00049 0.00078 0.00014 0.00092 2.09585 A52 2.09179 0.00119 0.00029 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D126 3.13877 -0.00002 0.00004 -0.00052 -0.00049 3.13829 D127 -3.13701 -0.00010 -0.00084 0.00038 -0.00046 -3.13747 D128 -0.00697 0.00016 0.00135 -0.00028 0.00107 -0.00590 D129 -0.00110 0.00029 0.00276 -0.00163 0.00113 0.00003 D130 -3.13111 0.00002 0.00057 -0.00097 -0.00041 -3.13152 D131 3.13920 0.00015 0.00078 0.00044 0.00122 3.14042 D132 0.00919 -0.00013 -0.00142 0.00110 -0.00032 0.00887 D133 3.12827 -0.00089 0.00216 -0.02327 -0.02008 3.10819 D134 -0.00865 -0.00144 0.00055 -0.03040 -0.02903 -0.03768 D135 -0.02463 0.00157 0.00058 0.03079 0.03127 0.00664 D136 3.12163 0.00102 -0.00103 0.02365 0.02232 -3.13923 D137 -3.13123 0.00080 -0.00023 0.01987 0.02064 -3.11060 D138 0.06026 -0.00013 -0.00309 0.00737 0.00506 0.06532 D139 0.02088 -0.00130 0.00122 -0.02995 -0.02875 -0.00787 D140 -3.07081 -0.00222 -0.00164 -0.04244 -0.04433 -3.11514 D141 0.00612 -0.00063 -0.00059 -0.01144 -0.01186 -0.00574 D142 3.14111 -0.00041 0.00032 -0.00933 -0.00902 3.13210 D143 -3.14007 -0.00008 0.00099 -0.00440 -0.00306 3.14006 D144 -0.00508 0.00013 0.00191 -0.00229 -0.00021 -0.00529 D145 0.00137 0.00003 -0.00302 0.00971 0.00691 0.00828 D146 -3.13650 0.00010 0.00010 0.00246 0.00259 -3.13391 D147 3.09226 0.00112 -0.00005 0.02270 0.02300 3.11527 D148 -0.04561 0.00119 0.00307 0.01545 0.01868 -0.02693 D149 0.01650 -0.00065 -0.00122 -0.00923 -0.01056 0.00595 D150 3.13375 0.00029 0.00131 0.00243 0.00365 3.13739 D151 -3.11850 -0.00085 -0.00213 -0.01133 -0.01339 -3.13189 D152 -0.00126 0.00008 0.00040 0.00033 0.00081 -0.00045 D153 -0.02023 0.00092 0.00302 0.01004 0.01299 -0.00725 D154 -3.13763 0.00002 0.00053 -0.00153 -0.00110 -3.13873 D155 3.11759 0.00085 -0.00011 0.01737 0.01736 3.13495 D156 0.00020 -0.00005 -0.00261 0.00579 0.00327 0.00347 D157 3.08865 -0.00003 -0.00200 0.00281 0.00079 3.08944 D158 -0.06952 -0.00000 -0.00184 0.00281 0.00096 -0.06857 D159 -0.01959 -0.00001 0.00116 -0.00215 -0.00098 -0.02057 D160 3.10543 0.00002 0.00133 -0.00215 -0.00082 3.10461 D161 -3.07412 -0.00003 0.00082 -0.00270 -0.00190 -3.07601 D162 0.06530 0.00020 0.00241 -0.00223 0.00018 0.06548 D163 0.03618 -0.00019 -0.00220 0.00171 -0.00050 0.03568 D164 -3.10758 0.00004 -0.00060 0.00217 0.00157 -3.10601 D165 -0.00784 0.00023 0.00055 0.00139 0.00194 -0.00590 D166 3.13824 -0.00002 -0.00117 0.00176 0.00059 3.13883 D167 -3.13290 0.00020 0.00038 0.00141 0.00179 -3.13111 D168 0.01318 -0.00004 -0.00134 0.00178 0.00044 0.01362 D169 -0.02503 0.00015 0.00147 -0.00048 0.00098 -0.02405 D170 3.12865 0.00000 -0.00031 0.00105 0.00074 3.12939 D171 3.11872 -0.00008 -0.00013 -0.00095 -0.00108 3.11764 D172 -0.01078 -0.00023 -0.00191 0.00058 -0.00132 -0.01211 D173 0.01906 -0.00018 -0.00125 -0.00009 -0.00134 0.01772 D174 -3.13818 -0.00006 0.00027 -0.00124 -0.00097 -3.13916 D175 -3.12700 0.00006 0.00047 -0.00046 0.00000 -3.12700 D176 -0.00106 0.00018 0.00199 -0.00161 0.00037 -0.00069 D177 -0.00265 -0.00001 0.00024 -0.00038 -0.00013 -0.00279 D178 -3.12860 -0.00013 -0.00127 0.00077 -0.00050 -3.12910 D179 3.12669 0.00014 0.00204 -0.00192 0.00012 3.12681 D180 0.00075 0.00002 0.00053 -0.00077 -0.00025 0.00050 D181 -2.66313 -0.00221 0.06390 -0.15040 -0.08699 -2.75012 D182 0.52720 -0.00322 0.04428 -0.12715 -0.08351 0.44370 D183 0.00635 0.00105 0.02389 -0.03052 -0.00648 -0.00012 D184 -3.08650 0.00004 0.00426 -0.00726 -0.00299 -3.08949 D185 2.76535 0.00341 -0.05682 0.12733 0.06993 2.83527 D186 -0.45983 0.00512 -0.03983 0.12690 0.08679 -0.37304 D187 -0.00609 -0.00152 -0.02758 0.03059 0.00313 -0.00296 D188 3.05192 0.00019 -0.01059 0.03016 0.01999 3.07191 D189 -0.00189 0.00039 -0.00655 0.01710 0.01030 0.00841 D190 -3.12801 -0.00075 -0.01260 0.01434 0.00166 -3.12635 D191 3.09149 0.00140 0.01303 -0.00550 0.00712 3.09861 D192 -0.03463 0.00026 0.00698 -0.00826 -0.00152 -0.03615 D193 0.00141 0.00054 0.01384 -0.01756 -0.00364 -0.00222 D194 3.11666 0.00106 0.01226 -0.00680 0.00556 3.12222 D195 -3.05771 -0.00109 -0.00293 -0.01745 -0.02032 -3.07803 D196 0.05754 -0.00057 -0.00452 -0.00669 -0.01112 0.04642 D197 -0.00286 -0.00137 -0.00712 -0.00337 -0.01057 -0.01343 D198 -3.13599 -0.00085 -0.00219 -0.00586 -0.00798 3.13922 D199 3.12307 -0.00020 -0.00101 -0.00058 -0.00182 3.12125 D200 -0.01006 0.00031 0.00392 -0.00307 0.00077 -0.00928 D201 0.00309 0.00090 0.00340 0.00373 0.00729 0.01039 D202 3.13615 0.00040 -0.00152 0.00625 0.00471 3.14086 D203 -3.11175 0.00035 0.00497 -0.00725 -0.00210 -3.11385 D204 0.02130 -0.00016 0.00005 -0.00473 -0.00468 0.01662 Item Value Threshold Converged? Maximum Force 0.016254 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.928668 0.001800 NO RMS Displacement 0.142886 0.001200 NO Predicted change in Energy=-9.621127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.373703 0.344980 -1.058738 2 6 0 -0.627085 0.750169 -2.706944 3 1 0 -0.453818 -0.229011 -3.176325 4 1 0 -1.393544 1.247701 -3.306340 5 6 0 0.671353 1.563070 -2.700101 6 1 0 0.796821 2.001839 -3.698547 7 1 0 0.583334 2.409715 -2.009504 8 6 0 1.936434 0.750353 -2.381851 9 1 0 2.807581 1.347459 -2.646809 10 1 0 1.976026 -0.171328 -2.968567 11 15 0 2.061323 0.263897 -0.591713 12 46 0 0.096800 -0.779272 0.327863 13 6 0 -2.775572 -0.673318 -1.610071 14 6 0 -4.057136 -0.159820 -1.805169 15 6 0 -2.518443 -2.030739 -1.850434 16 6 0 -5.078080 -0.994264 -2.255520 17 1 0 -4.261578 0.891089 -1.608157 18 6 0 -3.541503 -2.862614 -2.297027 19 1 0 -1.529583 -2.435590 -1.634562 20 6 0 -4.820835 -2.348998 -2.502375 21 1 0 -6.080582 -0.597385 -2.401990 22 1 0 -3.343259 -3.915002 -2.472322 23 1 0 -5.620095 -2.996835 -2.842966 24 6 0 -2.082143 1.921965 -0.433668 25 6 0 -2.218080 3.067965 -1.223610 26 6 0 -2.446849 1.980822 0.922515 27 6 0 -2.696770 4.256438 -0.674725 28 1 0 -1.945577 3.044431 -2.279985 29 6 0 -2.933374 3.168436 1.468940 30 1 0 -2.336437 1.109551 1.555107 31 6 0 -3.059404 4.309144 0.671260 32 1 0 -2.788101 5.139303 -1.300085 33 1 0 -3.210766 3.196613 2.516795 34 1 0 -3.428664 5.235307 1.097254 35 6 0 3.741688 -0.469597 -0.491573 36 6 0 4.758978 -0.129538 -1.395904 37 6 0 4.038159 -1.363410 0.548446 38 6 0 6.036719 -0.670745 -1.274048 39 1 0 4.560175 0.564806 -2.214197 40 6 0 5.315391 -1.906359 0.670218 41 1 0 3.253978 -1.653690 1.239714 42 6 0 6.316672 -1.560140 -0.234337 43 1 0 6.810497 -0.405938 -1.985029 44 1 0 5.520800 -2.601020 1.477632 45 1 0 7.307185 -1.989191 -0.134127 46 6 0 2.235812 1.913241 0.179125 47 6 0 3.445727 2.619811 0.208128 48 6 0 1.086737 2.500392 0.730552 49 6 0 3.494955 3.900335 0.757354 50 1 0 4.349391 2.164962 -0.183199 51 6 0 1.129265 3.790378 1.265457 52 1 0 0.154208 1.950747 0.743543 53 6 0 2.341026 4.494319 1.276853 54 1 0 4.437149 4.445156 0.780484 55 1 0 0.226276 4.230824 1.677049 56 1 0 2.386207 5.492852 1.701052 57 6 0 -1.451109 -1.225025 1.673400 58 6 0 -2.783314 -1.578886 1.463500 59 6 0 -1.086912 -0.668161 2.907378 60 6 0 -3.737983 -1.384485 2.459043 61 1 0 -3.082754 -2.052584 0.543646 62 6 0 -2.043498 -0.471968 3.898150 63 1 0 -0.048236 -0.442409 3.124696 64 6 0 -3.374955 -0.821315 3.681889 65 1 0 -4.762683 -1.681008 2.275548 66 1 0 -1.734333 -0.054313 4.856663 67 1 0 -4.119150 -0.669282 4.453051 68 35 0 0.883062 -3.253404 0.709327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1069149 0.0752498 0.0610098 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5566.2471947856 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5566.0240863824 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25191 LenP2D= 76803. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.63D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999876 -0.006598 0.005977 0.012952 Ang= -1.80 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.34133726 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25191 LenP2D= 76803. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.004541643 0.007950701 -0.005812446 2 6 -0.000449208 -0.004424202 0.000556896 3 1 0.000876610 0.002396702 -0.000764969 4 1 0.001214333 0.000232391 0.000634991 5 6 -0.000499621 0.000841558 0.001443472 6 1 0.000047053 -0.000624916 -0.000795545 7 1 -0.000970580 -0.000178749 0.000472098 8 6 0.003443887 0.001432211 -0.002861153 9 1 -0.002024142 0.001717654 0.000341793 10 1 0.001108909 -0.000602982 0.001496288 11 15 -0.001854350 -0.004690459 0.005446535 12 46 0.009779565 -0.021510860 -0.004840591 13 6 -0.002483475 -0.002718824 -0.000970094 14 6 0.002643053 0.005442316 0.000320367 15 6 -0.002109983 -0.001384204 0.000038296 16 6 0.002787227 -0.004460977 0.000848146 17 1 -0.000523862 -0.002260499 0.000008687 18 6 -0.001071095 -0.001811473 0.001234658 19 1 0.001647714 0.000292438 0.000278087 20 6 0.001267276 0.006052533 -0.001490205 21 1 -0.001570527 -0.000367603 0.000062516 22 1 -0.000372714 -0.000326427 -0.000130989 23 1 0.001045292 -0.000773772 0.000390175 24 6 0.002036972 -0.004188872 0.000325344 25 6 -0.001524997 0.000309660 0.007343454 26 6 0.001223664 0.001667136 -0.001482287 27 6 0.000821705 0.001059511 -0.000693357 28 1 0.000546447 0.000274224 -0.004337698 29 6 -0.000108211 -0.000667862 0.002682976 30 1 -0.000086426 -0.000251307 0.000488375 31 6 -0.001199528 -0.000864962 -0.000079944 32 1 0.000022935 0.000039269 -0.000044632 33 1 0.000160077 0.000033151 -0.000802816 34 1 0.000399852 0.000888245 -0.000593556 35 6 -0.000753333 0.000124008 -0.001512570 36 6 0.001107248 0.004121089 0.006278865 37 6 0.004965379 0.001088612 -0.000696850 38 6 0.000231905 -0.002112263 -0.002734071 39 1 -0.001422779 -0.003853894 -0.003099762 40 6 0.000437455 0.000771134 -0.001715400 41 1 0.000544763 -0.001015051 0.000711091 42 6 0.000240707 0.000138417 0.001056968 43 1 -0.000716112 0.000927410 0.001102314 44 1 -0.000317948 -0.000620049 -0.000048185 45 1 -0.001317405 -0.000356644 0.000423855 46 6 0.000675782 0.001311083 -0.004828679 47 6 -0.000069582 0.000557502 -0.000217752 48 6 -0.000723105 0.004036970 -0.002038193 49 6 -0.000809039 0.002577071 -0.000259230 50 1 -0.000091880 0.000114530 0.000056333 51 6 -0.005710884 -0.000493742 0.001209715 52 1 -0.001886634 0.000030292 -0.000408749 53 6 0.004724829 -0.002721558 -0.000254598 54 1 0.001280573 -0.001250421 0.000166311 55 1 0.000092522 -0.000073325 0.000385708 56 1 -0.000163491 0.000083404 0.000140047 57 6 -0.005262685 0.016073517 0.010316133 58 6 -0.004593531 -0.007795276 0.002455677 59 6 -0.002448258 -0.007945110 0.004325434 60 6 -0.001146641 -0.000805000 -0.004532755 61 1 0.001478681 0.001019741 0.003530261 62 6 -0.001036485 0.001321706 -0.009579911 63 1 -0.001878317 0.002911284 0.001009172 64 6 0.001627100 0.001043504 0.002945283 65 1 0.003082306 -0.000169438 0.000131305 66 1 0.001352729 -0.000398843 0.001432949 67 1 0.000921074 0.000855175 -0.002288366 68 35 -0.002097158 0.011983412 -0.002175224 ------------------------------------------------------------------- Cartesian Forces: Max 0.021510860 RMS 0.003319449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013335046 RMS 0.001828194 Search for a local minimum. Step number 4 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.90D-03 DEPred=-9.62D-03 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5281D+00 Trust test= 6.13D-01 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00375 0.00489 0.00535 0.00606 Eigenvalues --- 0.00690 0.00768 0.00833 0.00908 0.01448 Eigenvalues --- 0.01489 0.01523 0.01539 0.01729 0.01891 Eigenvalues --- 0.02007 0.02036 0.02039 0.02041 0.02044 Eigenvalues --- 0.02059 0.02068 0.02073 0.02075 0.02079 Eigenvalues --- 0.02084 0.02091 0.02092 0.02094 0.02103 Eigenvalues --- 0.02104 0.02107 0.02111 0.02117 0.02121 Eigenvalues --- 0.02123 0.02124 0.02130 0.02135 0.02137 Eigenvalues --- 0.02139 0.02141 0.02143 0.02144 0.02145 Eigenvalues --- 0.02147 0.02150 0.02153 0.02157 0.02169 Eigenvalues --- 0.02170 0.02177 0.02185 0.02203 0.02226 Eigenvalues --- 0.03049 0.03278 0.04117 0.04329 0.04531 Eigenvalues --- 0.04622 0.04936 0.05178 0.05488 0.05816 Eigenvalues --- 0.06657 0.07066 0.07867 0.08342 0.08595 Eigenvalues --- 0.08649 0.09050 0.09079 0.10010 0.10810 Eigenvalues --- 0.12425 0.12738 0.13129 0.13996 0.14889 Eigenvalues --- 0.15910 0.15954 0.15964 0.15976 0.15993 Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16548 0.16862 0.18178 0.20309 0.21289 Eigenvalues --- 0.21837 0.21965 0.21997 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22040 Eigenvalues --- 0.22076 0.22508 0.22672 0.23308 0.23456 Eigenvalues --- 0.23464 0.23494 0.23544 0.23578 0.23974 Eigenvalues --- 0.24047 0.24843 0.24993 0.25228 0.27653 Eigenvalues --- 0.27750 0.33659 0.33845 0.33978 0.34099 Eigenvalues --- 0.34162 0.34242 0.34516 0.34692 0.34950 Eigenvalues --- 0.35035 0.35037 0.35079 0.35097 0.35132 Eigenvalues --- 0.35184 0.35236 0.35265 0.35267 0.35269 Eigenvalues --- 0.35279 0.35281 0.35318 0.35397 0.35425 Eigenvalues --- 0.35474 0.35496 0.35556 0.35644 0.35752 Eigenvalues --- 0.35838 0.35998 0.38593 0.40835 0.41332 Eigenvalues --- 0.41460 0.41551 0.41591 0.41722 0.41739 Eigenvalues --- 0.41846 0.41956 0.42189 0.44302 0.44872 Eigenvalues --- 0.45128 0.45171 0.45251 0.45422 0.45474 Eigenvalues --- 0.45632 0.45799 0.45854 0.45977 0.46215 Eigenvalues --- 0.46264 0.46290 0.46370 0.46531 0.46662 Eigenvalues --- 0.46723 0.46822 0.47117 RFO step: Lambda=-8.55783412D-03 EMin= 2.73880297D-03 Quartic linear search produced a step of -0.09371. Iteration 1 RMS(Cart)= 0.16407318 RMS(Int)= 0.00278775 Iteration 2 RMS(Cart)= 0.00656947 RMS(Int)= 0.00014908 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00014890 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50400 0.00035 0.00069 -0.00665 -0.00575 3.49825 R2 4.37053 0.00057 0.00210 -0.00781 -0.00571 4.36482 R3 3.43605 0.00228 -0.00015 0.01138 0.01122 3.44727 R4 3.47395 -0.00205 0.00032 -0.01054 -0.01022 3.46373 R5 2.07795 -0.00249 0.00031 -0.00886 -0.00856 2.06940 R6 2.06515 0.00126 -0.00016 0.00467 0.00452 2.06967 R7 2.89492 0.00177 0.00052 -0.00028 0.00042 2.89534 R8 2.07453 -0.00099 0.00015 -0.00369 -0.00355 2.07099 R9 2.07137 -0.00041 0.00004 -0.00138 -0.00133 2.07003 R10 2.90442 -0.00064 0.00061 -0.00868 -0.00798 2.89643 R11 2.05766 0.00261 -0.00052 0.01110 0.01058 2.06824 R12 2.06603 0.00147 -0.00019 0.00542 0.00523 2.07126 R13 3.51348 0.00060 0.00020 0.00343 0.00349 3.51697 R14 4.54838 -0.00114 -0.00583 0.04994 0.04387 4.59226 R15 3.46993 -0.00222 -0.00076 0.00005 -0.00070 3.46923 R16 3.45617 0.00700 -0.00086 0.03441 0.03355 3.48972 R17 3.96626 -0.01334 0.00181 -0.07504 -0.07323 3.89303 R18 4.95852 -0.01114 0.00440 -0.12462 -0.12022 4.83830 R19 2.63490 0.00374 -0.00047 0.01147 0.01100 2.64590 R20 2.64999 0.00161 -0.00026 0.00541 0.00515 2.65514 R21 2.63306 0.00165 -0.00014 0.00448 0.00433 2.63739 R22 2.05713 -0.00222 0.00027 -0.00765 -0.00738 2.04975 R23 2.63080 0.00117 -0.00016 0.00352 0.00337 2.63417 R24 2.06002 -0.00161 0.00019 -0.00549 -0.00530 2.05472 R25 2.64725 -0.00353 0.00026 -0.00928 -0.00903 2.63822 R26 2.05622 -0.00156 0.00023 -0.00561 -0.00538 2.05084 R27 2.63389 0.00294 -0.00031 0.00795 0.00763 2.64152 R28 2.05063 0.00031 -0.00005 0.00117 0.00112 2.05175 R29 2.04799 0.00135 -0.00018 0.00485 0.00467 2.05266 R30 2.64278 0.00255 -0.00027 0.00748 0.00720 2.64998 R31 2.65620 -0.00007 -0.00010 0.00155 0.00145 2.65765 R32 2.63404 0.00138 -0.00014 0.00402 0.00389 2.63793 R33 2.06209 -0.00436 0.00055 -0.01510 -0.01455 2.04753 R34 2.63596 -0.00116 0.00006 -0.00270 -0.00264 2.63332 R35 2.04534 -0.00004 -0.00013 0.00329 0.00316 2.04850 R36 2.63612 -0.00006 0.00001 -0.00014 -0.00013 2.63599 R37 2.05178 0.00001 0.00001 -0.00002 -0.00002 2.05177 R38 2.64115 -0.00032 0.00004 -0.00121 -0.00117 2.63998 R39 2.04906 0.00082 -0.00010 0.00290 0.00280 2.05186 R40 2.04894 0.00113 -0.00017 0.00410 0.00393 2.05287 R41 2.65123 0.00154 -0.00037 0.00630 0.00592 2.65716 R42 2.65130 -0.00064 0.00024 -0.00394 -0.00371 2.64760 R43 2.63234 0.00107 0.00002 0.00203 0.00205 2.63439 R44 2.06252 -0.00508 0.00039 -0.01552 -0.01513 2.04740 R45 2.63272 0.00080 -0.00023 0.00358 0.00335 2.63608 R46 2.05020 0.00014 0.00115 -0.00958 -0.00842 2.04178 R47 2.63913 -0.00004 0.00016 -0.00165 -0.00149 2.63764 R48 2.04785 0.00145 -0.00021 0.00534 0.00513 2.05298 R49 2.63253 0.00160 -0.00002 0.00294 0.00293 2.63546 R50 2.04986 0.00052 -0.00009 0.00214 0.00205 2.05191 R51 2.04863 0.00132 -0.00025 0.00530 0.00505 2.05367 R52 2.64830 0.00079 -0.00004 0.00258 0.00253 2.65083 R53 2.65181 -0.00048 -0.00010 -0.00021 -0.00031 2.65151 R54 2.63467 0.00004 0.00002 0.00043 0.00044 2.63511 R55 2.04984 0.00004 -0.00002 0.00032 0.00030 2.05013 R56 2.64021 -0.00222 0.00023 -0.00635 -0.00610 2.63411 R57 2.04570 -0.00171 0.00005 -0.00471 -0.00466 2.04104 R58 2.64173 -0.00136 0.00021 -0.00429 -0.00409 2.63764 R59 2.05719 -0.00168 0.00023 -0.00591 -0.00568 2.05151 R60 2.64833 -0.00552 0.00053 -0.01489 -0.01436 2.63397 R61 2.05172 -0.00014 0.00005 -0.00062 -0.00057 2.05114 R62 2.05195 0.00004 0.00001 0.00006 0.00008 2.05202 R63 2.63483 0.00017 0.00002 0.00331 0.00340 2.63823 R64 2.64928 0.00028 -0.00006 0.00427 0.00431 2.65360 R65 2.63228 0.00596 -0.00094 0.01648 0.01550 2.64778 R66 2.03546 0.00323 -0.00035 0.00990 0.00955 2.04501 R67 2.62881 0.00645 -0.00077 0.01876 0.01803 2.64684 R68 2.05019 0.00197 -0.00032 0.00652 0.00620 2.05639 R69 2.63500 0.00148 -0.00014 0.00518 0.00493 2.63993 R70 2.04545 0.00306 -0.00049 0.01155 0.01106 2.05651 R71 2.63316 0.00223 -0.00033 0.00654 0.00615 2.63931 R72 2.06038 -0.00189 0.00018 -0.00633 -0.00615 2.05423 R73 2.04548 0.00247 -0.00040 0.00935 0.00895 2.05442 A1 1.96398 -0.00101 -0.00072 0.00813 0.00708 1.97105 A2 1.73483 0.00040 0.00168 -0.02073 -0.01899 1.71583 A3 1.84414 -0.00115 -0.00020 -0.00256 -0.00316 1.84098 A4 1.98205 -0.00109 0.00181 -0.01431 -0.01234 1.96971 A5 2.04673 0.00378 -0.00152 0.02966 0.02805 2.07478 A6 1.86126 -0.00150 -0.00068 -0.00800 -0.00871 1.85255 A7 1.82171 -0.00010 0.00005 0.00181 0.00207 1.82378 A8 1.88033 -0.00087 0.00036 -0.00408 -0.00368 1.87665 A9 2.04123 0.00108 0.00009 -0.00092 -0.00119 2.04004 A10 1.85646 -0.00023 0.00019 -0.00672 -0.00658 1.84988 A11 1.91865 -0.00048 -0.00076 0.00462 0.00389 1.92253 A12 1.93406 0.00047 0.00008 0.00435 0.00460 1.93866 A13 1.88062 0.00059 -0.00013 -0.00028 -0.00025 1.88037 A14 1.92263 0.00148 0.00011 0.01205 0.01205 1.93468 A15 2.00202 -0.00234 -0.00033 -0.00872 -0.00919 1.99283 A16 1.84781 -0.00038 -0.00001 0.00126 0.00121 1.84902 A17 1.88136 0.00046 -0.00033 -0.00174 -0.00216 1.87920 A18 1.92205 0.00031 0.00067 -0.00213 -0.00128 1.92077 A19 1.89460 0.00022 0.00097 -0.00255 -0.00155 1.89305 A20 1.94386 -0.00192 -0.00090 -0.01529 -0.01614 1.92772 A21 1.97470 0.00131 0.00001 0.01520 0.01498 1.98967 A22 1.87836 0.00047 -0.00021 0.00305 0.00276 1.88112 A23 1.90077 -0.00048 0.00064 -0.00215 -0.00130 1.89947 A24 1.86889 0.00039 -0.00052 0.00148 0.00097 1.86985 A25 2.01133 -0.00066 0.00064 -0.00160 -0.00166 2.00968 A26 1.79107 0.00508 0.00229 -0.00094 0.00181 1.79287 A27 1.74798 -0.00031 0.00137 0.01270 0.01438 1.76236 A28 2.15671 -0.00578 -0.00827 0.02047 0.01232 2.16904 A29 1.88357 0.00296 0.00230 0.00384 0.00621 1.88978 A30 1.82342 -0.00042 0.00353 -0.03896 -0.03554 1.78788 A31 1.65010 0.00066 0.00170 0.00574 0.00691 1.65700 A32 1.58947 -0.00075 0.00170 -0.00036 0.00221 1.59168 A33 2.39799 0.00487 -0.00128 0.04481 0.04379 2.44178 A34 2.79030 0.00038 0.00140 -0.01910 -0.01750 2.77280 A35 1.79223 -0.00358 -0.00041 -0.01308 -0.01408 1.77816 A36 1.49827 0.00194 -0.00362 0.00674 0.00246 1.50073 A37 2.14696 -0.00126 0.00028 -0.00614 -0.00591 2.14105 A38 2.04060 0.00210 -0.00027 0.00878 0.00846 2.04906 A39 2.09559 -0.00084 -0.00001 -0.00279 -0.00283 2.09276 A40 2.09225 0.00003 0.00002 0.00047 0.00047 2.09272 A41 2.09766 -0.00050 0.00004 -0.00352 -0.00351 2.09415 A42 2.09328 0.00047 -0.00006 0.00306 0.00298 2.09626 A43 2.09284 -0.00035 0.00015 -0.00087 -0.00072 2.09212 A44 2.08505 0.00073 -0.00018 0.00422 0.00403 2.08908 A45 2.10391 -0.00038 0.00004 -0.00308 -0.00305 2.10086 A46 2.09619 0.00040 0.00000 0.00076 0.00074 2.09693 A47 2.09457 -0.00055 -0.00002 -0.00230 -0.00232 2.09224 A48 2.09231 0.00016 0.00002 0.00166 0.00167 2.09399 A49 2.09623 0.00003 -0.00003 -0.00001 -0.00005 2.09618 A50 2.09102 -0.00041 0.00012 -0.00289 -0.00278 2.08824 A51 2.09585 0.00038 -0.00009 0.00280 0.00271 2.09856 A52 2.09319 0.00074 -0.00013 0.00257 0.00243 2.09562 A53 2.09213 -0.00024 0.00015 -0.00098 -0.00082 2.09131 A54 2.09781 -0.00049 -0.00002 -0.00157 -0.00158 2.09622 A55 2.15119 -0.00200 0.00064 -0.00924 -0.00861 2.14258 A56 2.05327 0.00207 -0.00057 0.00836 0.00779 2.06107 A57 2.07768 -0.00007 -0.00008 0.00100 0.00092 2.07861 A58 2.10557 -0.00071 0.00006 -0.00259 -0.00253 2.10304 A59 2.10003 0.00068 -0.00015 0.00388 0.00372 2.10375 A60 2.07758 0.00003 0.00008 -0.00131 -0.00123 2.07634 A61 2.09915 -0.00008 0.00018 -0.00229 -0.00212 2.09703 A62 2.09872 -0.00052 -0.00003 -0.00286 -0.00290 2.09582 A63 2.08517 0.00061 -0.00014 0.00515 0.00501 2.09018 A64 2.09607 -0.00017 0.00005 -0.00021 -0.00017 2.09590 A65 2.08908 0.00015 -0.00005 0.00064 0.00060 2.08968 A66 2.09804 0.00002 -0.00000 -0.00042 -0.00043 2.09761 A67 2.09759 0.00096 -0.00019 0.00399 0.00379 2.10138 A68 2.08279 -0.00043 0.00008 -0.00108 -0.00100 2.08179 A69 2.10281 -0.00052 0.00011 -0.00291 -0.00280 2.10001 A70 2.09026 0.00008 -0.00002 0.00010 0.00007 2.09033 A71 2.09428 0.00007 -0.00000 0.00078 0.00077 2.09506 A72 2.09860 -0.00015 0.00002 -0.00082 -0.00080 2.09780 A73 2.13126 0.00694 0.00319 -0.00311 0.00011 2.13137 A74 2.08092 -0.00873 -0.00362 0.00151 -0.00207 2.07885 A75 2.07032 0.00181 0.00049 0.00145 0.00197 2.07229 A76 2.11128 -0.00203 -0.00048 -0.00324 -0.00372 2.10756 A77 2.10063 0.00181 0.00015 0.00612 0.00627 2.10691 A78 2.07126 0.00023 0.00033 -0.00288 -0.00255 2.06871 A79 2.10226 -0.00049 -0.00005 -0.00067 -0.00073 2.10153 A80 2.08292 0.00033 -0.00061 0.00531 0.00471 2.08763 A81 2.09749 0.00015 0.00061 -0.00453 -0.00391 2.09358 A82 2.09028 0.00101 0.00007 0.00362 0.00369 2.09397 A83 2.09743 -0.00116 0.00009 -0.00633 -0.00625 2.09119 A84 2.09546 0.00016 -0.00016 0.00272 0.00256 2.09803 A85 2.10056 -0.00029 -0.00035 0.00170 0.00133 2.10189 A86 2.08086 0.00053 0.00024 0.00098 0.00121 2.08208 A87 2.10176 -0.00024 0.00010 -0.00267 -0.00259 2.09918 A88 2.09163 -0.00000 0.00029 -0.00278 -0.00249 2.08913 A89 2.09904 -0.00056 0.00004 -0.00324 -0.00320 2.09584 A90 2.09247 0.00056 -0.00034 0.00607 0.00572 2.09820 A91 2.14810 -0.00265 0.00054 -0.01353 -0.01299 2.13511 A92 2.05423 0.00531 -0.00092 0.02506 0.02414 2.07837 A93 2.08044 -0.00266 0.00037 -0.01151 -0.01113 2.06930 A94 2.09637 0.00068 -0.00016 0.00563 0.00545 2.10182 A95 2.09481 -0.00021 0.00017 -0.00256 -0.00239 2.09242 A96 2.09189 -0.00047 -0.00001 -0.00297 -0.00299 2.08890 A97 2.10813 0.00092 -0.00008 0.00352 0.00343 2.11156 A98 2.09169 -0.00086 0.00002 -0.00405 -0.00404 2.08764 A99 2.08337 -0.00006 0.00006 0.00053 0.00057 2.08394 A100 2.10308 -0.00037 0.00003 -0.00170 -0.00169 2.10138 A101 2.09277 -0.00046 0.00004 -0.00323 -0.00319 2.08958 A102 2.08734 0.00083 -0.00006 0.00494 0.00488 2.09222 A103 2.08657 0.00155 -0.00020 0.00627 0.00607 2.09264 A104 2.08792 -0.00099 0.00006 -0.00401 -0.00396 2.08396 A105 2.10863 -0.00057 0.00014 -0.00221 -0.00207 2.10656 A106 2.09126 -0.00012 0.00005 -0.00221 -0.00217 2.08909 A107 2.09620 -0.00014 -0.00001 -0.00017 -0.00018 2.09602 A108 2.09563 0.00026 -0.00004 0.00241 0.00237 2.09800 A109 2.29435 0.00289 -0.00193 0.02543 0.02312 2.31747 A110 1.86328 -0.00309 -0.00051 -0.00924 -0.01053 1.85274 A111 2.07319 0.00123 0.00011 0.00451 0.00428 2.07748 A112 2.10811 -0.00177 0.00009 -0.01013 -0.01012 2.09799 A113 2.10110 0.00090 -0.00046 0.00910 0.00838 2.10948 A114 2.07282 0.00092 0.00038 0.00270 0.00281 2.07562 A115 2.09934 0.00116 -0.00041 0.00594 0.00516 2.10449 A116 2.10328 -0.00099 0.00010 -0.00376 -0.00434 2.09893 A117 2.07868 -0.00009 0.00021 0.00155 0.00108 2.07976 A118 2.09985 0.00118 -0.00014 0.00719 0.00694 2.10678 A119 2.08223 -0.00026 -0.00003 -0.00113 -0.00119 2.08104 A120 2.10109 -0.00092 0.00016 -0.00593 -0.00581 2.09528 A121 2.10734 -0.00216 0.00036 -0.01039 -0.01001 2.09734 A122 2.07735 0.00178 -0.00046 0.01109 0.01059 2.08794 A123 2.09836 0.00039 0.00009 -0.00051 -0.00047 2.09789 A124 2.07847 0.00035 -0.00001 0.00257 0.00245 2.08092 A125 2.09732 0.00066 -0.00024 0.00504 0.00483 2.10214 A126 2.10735 -0.00102 0.00025 -0.00773 -0.00745 2.09989 D1 1.14171 -0.00093 0.00188 0.00807 0.01010 1.15181 D2 3.11031 -0.00161 0.00227 -0.00037 0.00210 3.11241 D3 -0.98194 -0.00090 0.00276 0.00135 0.00429 -0.97766 D4 -0.96116 0.00056 -0.00090 0.03322 0.03235 -0.92881 D5 1.00744 -0.00012 -0.00051 0.02479 0.02435 1.03179 D6 -3.08481 0.00059 -0.00001 0.02650 0.02654 -3.05827 D7 -2.88729 0.00235 -0.00071 0.05003 0.04923 -2.83806 D8 -0.91868 0.00168 -0.00032 0.04159 0.04123 -0.87745 D9 1.27225 0.00238 0.00017 0.04330 0.04342 1.31567 D10 0.53247 -0.00030 -0.00328 -0.03842 -0.04183 0.49064 D11 -2.94676 0.00007 -0.00058 -0.05681 -0.05745 -3.00421 D12 -1.46283 0.00175 -0.00395 -0.05064 -0.05461 -1.51743 D13 2.48633 -0.00113 -0.00049 -0.06820 -0.06877 2.41756 D14 -0.99291 -0.00076 0.00222 -0.08659 -0.08439 -1.07729 D15 0.49103 0.00092 -0.00116 -0.08042 -0.08155 0.40948 D16 -1.61185 -0.00093 -0.00116 -0.06653 -0.06789 -1.67974 D17 1.19210 -0.00056 0.00154 -0.08492 -0.08351 1.10859 D18 2.67604 0.00112 -0.00183 -0.07875 -0.08067 2.59537 D19 -1.66312 -0.00016 0.00128 -0.02044 -0.01909 -1.68221 D20 1.46992 -0.00047 0.00250 -0.03988 -0.03733 1.43259 D21 2.53045 0.00128 0.00026 -0.01133 -0.01111 2.51934 D22 -0.61969 0.00097 0.00149 -0.03078 -0.02935 -0.64904 D23 0.24935 -0.00168 0.00149 -0.03326 -0.03177 0.21758 D24 -2.90079 -0.00198 0.00272 -0.05271 -0.05001 -2.95080 D25 0.19434 -0.00080 0.00218 -0.04575 -0.04352 0.15082 D26 -2.89766 -0.00089 0.00229 -0.04859 -0.04624 -2.94390 D27 2.39888 -0.00039 -0.00002 -0.01548 -0.01554 2.38334 D28 -0.69313 -0.00047 0.00009 -0.01832 -0.01827 -0.71139 D29 -1.64032 -0.00024 0.00065 -0.01883 -0.01820 -1.65852 D30 1.55086 -0.00033 0.00076 -0.02166 -0.02092 1.52994 D31 -2.81333 -0.00018 -0.00035 0.01500 0.01476 -2.79857 D32 -0.80531 0.00047 -0.00037 0.02267 0.02245 -0.78286 D33 1.37487 0.00030 0.00037 0.02296 0.02346 1.39833 D34 1.39764 -0.00042 0.00011 0.00965 0.00982 1.40746 D35 -2.87753 0.00024 0.00009 0.01732 0.01752 -2.86002 D36 -0.69735 0.00006 0.00083 0.01761 0.01852 -0.67883 D37 -0.64947 -0.00012 0.00029 0.01243 0.01273 -0.63674 D38 1.35854 0.00054 0.00027 0.02010 0.02042 1.37896 D39 -2.74446 0.00036 0.00102 0.02039 0.02143 -2.72303 D40 2.89418 -0.00047 -0.00224 -0.00670 -0.00877 2.88541 D41 0.82925 -0.00004 -0.00205 0.00020 -0.00177 0.82748 D42 -1.27704 -0.00007 -0.00074 -0.00135 -0.00171 -1.27875 D43 0.79961 -0.00005 -0.00164 0.00045 -0.00114 0.79847 D44 -1.26533 0.00037 -0.00145 0.00735 0.00586 -1.25946 D45 2.91157 0.00034 -0.00013 0.00581 0.00592 2.91749 D46 -1.20851 -0.00002 -0.00179 0.00104 -0.00072 -1.20922 D47 3.00974 0.00040 -0.00160 0.00794 0.00629 3.01603 D48 0.90345 0.00037 -0.00029 0.00639 0.00635 0.90980 D49 0.87816 0.00108 -0.00122 -0.04867 -0.04998 0.82818 D50 -3.01294 -0.00274 -0.00994 -0.02252 -0.03252 -3.04546 D51 -1.13714 -0.00196 -0.00511 -0.06025 -0.06546 -1.20260 D52 2.98661 0.00188 0.00047 -0.04347 -0.04299 2.94363 D53 -0.90448 -0.00194 -0.00825 -0.01733 -0.02552 -0.93000 D54 0.97132 -0.00116 -0.00342 -0.05505 -0.05847 0.91285 D55 -1.27018 0.00239 0.00027 -0.04020 -0.03990 -1.31008 D56 1.12191 -0.00143 -0.00845 -0.01406 -0.02243 1.09948 D57 2.99772 -0.00065 -0.00362 -0.05178 -0.05538 2.94233 D58 -0.52350 0.00038 0.00278 0.06362 0.06632 -0.45718 D59 -2.36901 0.00044 -0.00920 0.06458 0.05542 -2.31360 D60 1.93357 0.00461 0.00198 0.11029 0.11202 2.04559 D61 -2.74129 -0.00078 0.00698 0.04470 0.05169 -2.68959 D62 1.69639 -0.00071 -0.00500 0.04566 0.04079 1.73718 D63 -0.28422 0.00345 0.00618 0.09137 0.09740 -0.18682 D64 1.41262 0.00152 0.00633 0.08074 0.08704 1.49966 D65 -0.43289 0.00158 -0.00565 0.08170 0.07614 -0.35675 D66 -2.41349 0.00574 0.00552 0.12742 0.13274 -2.28075 D67 0.42948 0.00072 0.01053 -0.03215 -0.02137 0.40811 D68 -2.75239 0.00138 0.01535 -0.03675 -0.02115 -2.77354 D69 2.73862 0.00009 0.00680 -0.01704 -0.01047 2.72815 D70 -0.44326 0.00075 0.01161 -0.02164 -0.01025 -0.45351 D71 -1.38816 -0.00046 0.00711 -0.03396 -0.02688 -1.41503 D72 1.71315 0.00020 0.01192 -0.03856 -0.02666 1.68650 D73 -1.38768 -0.00088 -0.00073 0.04997 0.04905 -1.33864 D74 1.72277 -0.00092 -0.00087 0.05067 0.04960 1.77237 D75 2.78579 -0.00118 -0.00314 0.04408 0.04123 2.82703 D76 -0.38694 -0.00122 -0.00328 0.04478 0.04179 -0.34515 D77 0.46219 0.00432 0.00320 0.04288 0.04599 0.50818 D78 -2.71054 0.00429 0.00306 0.04359 0.04655 -2.66400 D79 0.67126 0.00327 -0.00892 0.13169 0.12301 0.79427 D80 -2.11347 -0.00009 -0.00223 0.06455 0.06245 -2.05102 D81 2.52711 0.00343 0.00297 0.13235 0.13524 2.66235 D82 -0.25762 0.00008 0.00967 0.06520 0.07469 -0.18293 D83 -1.72778 -0.00159 -0.00766 0.08702 0.07936 -1.64842 D84 1.77068 -0.00494 -0.00097 0.01988 0.01881 1.78949 D85 3.11875 -0.00004 0.00057 -0.00586 -0.00522 3.11353 D86 -0.02115 -0.00041 0.00106 -0.01988 -0.01874 -0.03989 D87 -0.01403 0.00026 -0.00069 0.01413 0.01341 -0.00062 D88 3.12925 -0.00011 -0.00021 0.00010 -0.00011 3.12914 D89 -3.12217 0.00033 -0.00082 0.01551 0.01476 -3.10741 D90 0.07566 0.00022 -0.00092 0.01020 0.00933 0.08498 D91 0.01114 0.00003 0.00037 -0.00335 -0.00298 0.00816 D92 -3.07422 -0.00008 0.00027 -0.00866 -0.00840 -3.08263 D93 0.00846 -0.00033 0.00051 -0.01376 -0.01324 -0.00478 D94 3.13428 -0.00008 0.00039 -0.00511 -0.00474 3.12954 D95 -3.13482 0.00004 0.00003 0.00022 0.00030 -3.13452 D96 -0.00900 0.00029 -0.00009 0.00887 0.00880 -0.00021 D97 -0.00263 -0.00027 0.00014 -0.00785 -0.00769 -0.01032 D98 -3.13019 -0.00003 -0.00012 -0.00001 -0.00013 -3.13032 D99 3.08211 -0.00012 0.00023 -0.00225 -0.00199 3.08012 D100 -0.04545 0.00012 -0.00002 0.00559 0.00557 -0.03988 D101 0.00002 0.00010 -0.00000 0.00263 0.00262 0.00264 D102 3.13079 0.00013 -0.00016 0.00529 0.00513 3.13592 D103 -3.12581 -0.00014 0.00012 -0.00597 -0.00585 -3.13167 D104 0.00496 -0.00011 -0.00004 -0.00331 -0.00335 0.00162 D105 -0.00293 0.00019 -0.00032 0.00819 0.00787 0.00494 D106 -3.13367 0.00016 -0.00016 0.00552 0.00535 -3.12831 D107 3.12459 -0.00005 -0.00006 0.00028 0.00022 3.12481 D108 -0.00615 -0.00009 0.00010 -0.00240 -0.00230 -0.00844 D109 -3.08151 -0.00002 0.00013 0.00087 0.00101 -3.08049 D110 0.05518 -0.00019 0.00022 -0.00514 -0.00491 0.05027 D111 0.00984 0.00012 0.00001 0.00394 0.00394 0.01378 D112 -3.13666 -0.00004 0.00010 -0.00208 -0.00198 -3.13864 D113 3.09111 -0.00009 -0.00001 -0.00169 -0.00169 3.08942 D114 -0.03222 -0.00008 0.00005 -0.00158 -0.00151 -0.03374 D115 -0.00306 -0.00011 0.00007 -0.00408 -0.00402 -0.00707 D116 -3.12639 -0.00010 0.00014 -0.00397 -0.00384 -3.13023 D117 -0.01174 0.00006 -0.00014 0.00229 0.00216 -0.00958 D118 3.13243 -0.00007 0.00000 -0.00235 -0.00234 3.13009 D119 3.13469 0.00022 -0.00023 0.00821 0.00798 -3.14051 D120 -0.00432 0.00010 -0.00009 0.00357 0.00348 -0.00084 D121 -0.00183 -0.00009 -0.00003 -0.00199 -0.00201 -0.00385 D122 3.14095 0.00003 -0.00002 0.00143 0.00142 -3.14082 D123 3.12164 -0.00011 -0.00009 -0.00219 -0.00227 3.11937 D124 -0.01876 0.00001 -0.00008 0.00123 0.00116 -0.01760 D125 0.00671 -0.00025 0.00019 -0.00837 -0.00818 -0.00147 D126 3.13829 0.00001 0.00005 -0.00003 0.00003 3.13831 D127 -3.13747 -0.00013 0.00004 -0.00370 -0.00366 -3.14113 D128 -0.00590 0.00014 -0.00010 0.00464 0.00454 -0.00135 D129 0.00003 0.00027 -0.00011 0.00824 0.00814 0.00817 D130 -3.13152 0.00000 0.00004 -0.00013 -0.00009 -3.13161 D131 3.14042 0.00015 -0.00011 0.00478 0.00467 -3.13810 D132 0.00887 -0.00012 0.00003 -0.00359 -0.00355 0.00531 D133 3.10819 -0.00017 0.00188 -0.00688 -0.00510 3.10309 D134 -0.03768 0.00005 0.00272 -0.00638 -0.00374 -0.04142 D135 0.00664 -0.00060 -0.00293 -0.00231 -0.00523 0.00142 D136 -3.13923 -0.00037 -0.00209 -0.00181 -0.00387 3.14009 D137 -3.11060 -0.00009 -0.00193 0.01034 0.00831 -3.10228 D138 0.06532 0.00026 -0.00047 0.00688 0.00633 0.07165 D139 -0.00787 0.00068 0.00269 0.00579 0.00849 0.00062 D140 -3.11514 0.00103 0.00415 0.00233 0.00651 -3.10864 D141 -0.00574 0.00025 0.00111 0.00208 0.00317 -0.00257 D142 3.13210 0.00029 0.00085 0.00368 0.00451 3.13661 D143 3.14006 0.00002 0.00029 0.00157 0.00183 -3.14130 D144 -0.00529 0.00006 0.00002 0.00316 0.00317 -0.00212 D145 0.00828 -0.00044 -0.00065 -0.00912 -0.00979 -0.00151 D146 -3.13391 0.00004 -0.00024 0.00108 0.00084 -3.13307 D147 3.11527 -0.00079 -0.00216 -0.00544 -0.00763 3.10763 D148 -0.02693 -0.00031 -0.00175 0.00477 0.00300 -0.02392 D149 0.00595 0.00002 0.00099 -0.00529 -0.00429 0.00166 D150 3.13739 -0.00006 -0.00034 0.00016 -0.00018 3.13721 D151 -3.13189 -0.00001 0.00125 -0.00686 -0.00561 -3.13751 D152 -0.00045 -0.00009 -0.00008 -0.00141 -0.00150 -0.00195 D153 -0.00725 0.00007 -0.00122 0.00882 0.00761 0.00036 D154 -3.13873 0.00016 0.00010 0.00345 0.00354 -3.13518 D155 3.13495 -0.00041 -0.00163 -0.00150 -0.00313 3.13182 D156 0.00347 -0.00033 -0.00031 -0.00688 -0.00719 -0.00372 D157 3.08944 -0.00014 -0.00007 -0.00565 -0.00573 3.08371 D158 -0.06857 0.00008 -0.00009 0.00109 0.00101 -0.06756 D159 -0.02057 -0.00024 0.00009 -0.00698 -0.00689 -0.02745 D160 3.10461 -0.00001 0.00008 -0.00024 -0.00015 3.10447 D161 -3.07601 0.00011 0.00018 0.00143 0.00161 -3.07440 D162 0.06548 0.00041 -0.00002 0.01179 0.01176 0.07724 D163 0.03568 0.00007 0.00005 0.00203 0.00208 0.03776 D164 -3.10601 0.00037 -0.00015 0.01239 0.01223 -3.09378 D165 -0.00590 0.00028 -0.00018 0.00763 0.00746 0.00156 D166 3.13883 0.00009 -0.00006 0.00211 0.00208 3.14091 D167 -3.13111 0.00005 -0.00017 0.00089 0.00073 -3.13038 D168 0.01362 -0.00014 -0.00004 -0.00462 -0.00465 0.00897 D169 -0.02405 0.00005 -0.00009 0.00220 0.00210 -0.02195 D170 3.12939 -0.00010 -0.00007 -0.00198 -0.00204 3.12735 D171 3.11764 -0.00025 0.00010 -0.00811 -0.00803 3.10961 D172 -0.01211 -0.00040 0.00012 -0.01229 -0.01217 -0.02428 D173 0.01772 -0.00009 0.00013 -0.00304 -0.00291 0.01482 D174 -3.13916 -0.00005 0.00009 -0.00116 -0.00107 -3.14023 D175 -3.12700 0.00010 -0.00000 0.00244 0.00247 -3.12453 D176 -0.00069 0.00015 -0.00003 0.00432 0.00430 0.00361 D177 -0.00279 -0.00009 0.00001 -0.00193 -0.00192 -0.00470 D178 -3.12910 -0.00013 0.00005 -0.00379 -0.00373 -3.13283 D179 3.12681 0.00006 -0.00001 0.00229 0.00227 3.12908 D180 0.00050 0.00001 0.00002 0.00043 0.00045 0.00095 D181 -2.75012 -0.00192 0.00815 -0.03558 -0.02796 -2.77808 D182 0.44370 -0.00292 0.00783 -0.07327 -0.06587 0.37783 D183 -0.00012 0.00113 0.00061 0.03661 0.03710 0.03698 D184 -3.08949 0.00013 0.00028 -0.00107 -0.00081 -3.09030 D185 2.83527 0.00210 -0.00655 0.01621 0.00902 2.84429 D186 -0.37304 0.00358 -0.00813 0.08168 0.07293 -0.30012 D187 -0.00296 -0.00130 -0.00029 -0.04642 -0.04672 -0.04967 D188 3.07191 0.00018 -0.00187 0.01905 0.01719 3.08910 D189 0.00841 -0.00006 -0.00097 -0.00055 -0.00156 0.00685 D190 -3.12635 -0.00071 -0.00016 -0.02232 -0.02243 3.13441 D191 3.09861 0.00093 -0.00067 0.03673 0.03580 3.13440 D192 -0.03615 0.00027 0.00014 0.01496 0.01492 -0.02122 D193 -0.00222 0.00042 0.00034 0.02051 0.02068 0.01845 D194 3.12222 0.00085 -0.00052 0.03298 0.03247 -3.12849 D195 -3.07803 -0.00100 0.00190 -0.04383 -0.04233 -3.12035 D196 0.04642 -0.00057 0.00104 -0.03136 -0.03053 0.01589 D197 -0.01343 -0.00085 0.00099 -0.02596 -0.02490 -0.03833 D198 3.13922 -0.00048 0.00075 -0.01397 -0.01314 3.12607 D199 3.12125 -0.00018 0.00017 -0.00394 -0.00384 3.11742 D200 -0.00928 0.00018 -0.00007 0.00806 0.00792 -0.00137 D201 0.01039 0.00065 -0.00068 0.01591 0.01521 0.02560 D202 3.14086 0.00030 -0.00044 0.00393 0.00355 -3.13877 D203 -3.11385 0.00020 0.00020 0.00318 0.00324 -3.11061 D204 0.01662 -0.00015 0.00044 -0.00880 -0.00842 0.00820 Item Value Threshold Converged? Maximum Force 0.013335 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.740009 0.001800 NO RMS Displacement 0.165536 0.001200 NO Predicted change in Energy=-5.637455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.412586 0.291279 -1.065116 2 6 0 -0.671171 0.660208 -2.720749 3 1 0 -0.477468 -0.324117 -3.159811 4 1 0 -1.452378 1.117224 -3.337481 5 6 0 0.606789 1.505246 -2.734849 6 1 0 0.717532 1.926340 -3.740560 7 1 0 0.515175 2.361953 -2.058394 8 6 0 1.883185 0.718573 -2.416707 9 1 0 2.746184 1.327131 -2.704367 10 1 0 1.917491 -0.208174 -3.000928 11 15 0 2.053136 0.243981 -0.625178 12 46 0 0.069347 -0.740930 0.374823 13 6 0 -2.752348 -0.816870 -1.617219 14 6 0 -4.060961 -0.369803 -1.836484 15 6 0 -2.422479 -2.161810 -1.854828 16 6 0 -5.033795 -1.261264 -2.291158 17 1 0 -4.319812 0.665509 -1.642427 18 6 0 -3.397202 -3.044378 -2.317499 19 1 0 -1.419833 -2.518105 -1.631234 20 6 0 -4.703481 -2.595958 -2.533113 21 1 0 -6.050594 -0.916876 -2.450242 22 1 0 -3.140961 -4.085272 -2.489872 23 1 0 -5.465982 -3.286501 -2.881853 24 6 0 -2.223942 1.846939 -0.534784 25 6 0 -2.368422 2.954649 -1.382475 26 6 0 -2.666988 1.942242 0.796565 27 6 0 -2.929009 4.141646 -0.907704 28 1 0 -2.037669 2.905995 -2.413119 29 6 0 -3.233100 3.127163 1.262718 30 1 0 -2.553512 1.099304 1.468634 31 6 0 -3.361466 4.230516 0.415490 32 1 0 -3.025140 4.995125 -1.571922 33 1 0 -3.569705 3.185344 2.293382 34 1 0 -3.794806 5.155614 0.784988 35 6 0 3.725451 -0.510927 -0.563744 36 6 0 4.716618 -0.210666 -1.514830 37 6 0 4.043450 -1.378269 0.489598 38 6 0 5.991695 -0.765303 -1.415033 39 1 0 4.505254 0.454962 -2.343140 40 6 0 5.320756 -1.930135 0.588713 41 1 0 3.283972 -1.642900 1.211101 42 6 0 6.296756 -1.627018 -0.360244 43 1 0 6.744531 -0.526513 -2.160998 44 1 0 5.545190 -2.606468 1.407992 45 1 0 7.288971 -2.063582 -0.283024 46 6 0 2.333694 1.895932 0.151076 47 6 0 3.568064 2.558489 0.079774 48 6 0 1.267922 2.531650 0.805851 49 6 0 3.716594 3.835092 0.620780 50 1 0 4.416076 2.072466 -0.391004 51 6 0 1.413019 3.812594 1.336048 52 1 0 0.323094 2.018731 0.909635 53 6 0 2.639093 4.468823 1.241733 54 1 0 4.677215 4.337134 0.559791 55 1 0 0.567637 4.285528 1.825737 56 1 0 2.759984 5.463507 1.660219 57 6 0 -1.428511 -1.068108 1.750833 58 6 0 -2.735518 -1.544801 1.634388 59 6 0 -1.064568 -0.351533 2.902315 60 6 0 -3.677683 -1.270388 2.634505 61 1 0 -3.035289 -2.140622 0.782197 62 6 0 -2.012455 -0.066057 3.893185 63 1 0 -0.039063 -0.013072 3.036291 64 6 0 -3.328658 -0.512301 3.754800 65 1 0 -4.693835 -1.644035 2.524370 66 1 0 -1.716705 0.500333 4.772625 67 1 0 -4.066951 -0.289832 4.521179 68 35 0 0.895577 -3.086208 0.984945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1073885 0.0732299 0.0611041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5551.4039122251 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5551.1835345551 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25096 LenP2D= 76273. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.66D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999678 0.025142 -0.002178 -0.002617 Ang= 2.91 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.34539783 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25096 LenP2D= 76273. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001631645 0.006014605 -0.004129929 2 6 0.000447313 0.000073946 0.000272056 3 1 -0.000013388 0.000033104 0.000387801 4 1 -0.000121121 -0.000435730 -0.000029989 5 6 0.000508083 0.000474182 0.000416003 6 1 -0.000186220 0.000243207 0.000094442 7 1 0.000073149 0.000257611 -0.000404757 8 6 -0.001815520 0.001321660 -0.000914675 9 1 0.000513053 -0.000493932 -0.000316343 10 1 -0.000391729 0.000149443 -0.000061595 11 15 -0.001797435 0.000334522 0.000981424 12 46 0.003246399 -0.013833078 -0.000223968 13 6 0.001314049 -0.002412771 -0.001703437 14 6 -0.000665561 -0.000685308 -0.000294933 15 6 0.001534045 0.000672477 -0.001399332 16 6 -0.000835183 -0.000998084 0.000146873 17 1 -0.000036327 0.000202442 -0.000277274 18 6 0.000065740 0.000166107 -0.000259469 19 1 0.000040123 -0.000086651 -0.000003504 20 6 -0.000117250 0.000256011 0.000101939 21 1 0.000245753 0.000464016 0.000027871 22 1 0.000052743 0.000110871 0.000004063 23 1 -0.000396399 -0.000121144 -0.000069198 24 6 -0.000095355 -0.000688702 0.000546952 25 6 -0.000584093 0.000491528 -0.000542349 26 6 -0.000493882 -0.000352185 -0.000489319 27 6 0.000152972 -0.000468861 -0.000154012 28 1 -0.000217973 0.000197808 0.000370191 29 6 0.000282744 0.000066912 0.000267841 30 1 0.000408908 0.002113430 0.001280104 31 6 0.000060605 -0.000035322 -0.000188157 32 1 0.000028799 0.000002401 0.000121364 33 1 -0.000099989 -0.000123946 0.000077914 34 1 -0.000071667 -0.000281481 0.000096110 35 6 -0.000882551 -0.000060688 0.002629089 36 6 0.000531299 -0.001342699 0.000781106 37 6 0.000294251 0.000474476 -0.000041868 38 6 0.000008585 -0.000388735 -0.000469575 39 1 0.000125363 -0.000034270 0.000358781 40 6 -0.000120082 0.000037242 -0.000407622 41 1 0.002668287 -0.001202548 -0.001341631 42 6 -0.000312943 -0.000394467 -0.000218884 43 1 0.000273696 0.000128038 -0.000184427 44 1 -0.000025343 0.000073294 0.000199135 45 1 0.000475359 0.000276948 -0.000052898 46 6 0.001184589 0.000503765 -0.001835405 47 6 -0.000075043 0.000176221 0.001212678 48 6 -0.000050244 -0.000464414 0.000945259 49 6 -0.000391682 -0.000341470 0.000515995 50 1 0.000031646 0.000369286 -0.000314263 51 6 -0.000307951 -0.000158388 -0.000335734 52 1 0.003828064 -0.001475926 0.000673607 53 6 0.000221720 0.000532845 -0.000585535 54 1 -0.000408864 -0.000182899 0.000141874 55 1 0.000037200 0.000200903 -0.000213744 56 1 -0.000069105 0.000100687 0.000093530 57 6 -0.000838418 0.011466252 0.004252178 58 6 -0.001821881 -0.003742327 -0.000856601 59 6 0.001725205 -0.002775135 -0.001725352 60 6 -0.000438863 -0.000530738 -0.000442396 61 1 -0.000083973 0.001429967 0.002497329 62 6 -0.001759456 -0.001550858 0.000672400 63 1 0.000489449 0.001314184 0.000440044 64 6 0.000453622 -0.000811785 0.001419087 65 1 -0.000893019 0.000230106 -0.000085302 66 1 -0.000121449 -0.000077092 0.000103066 67 1 -0.000379715 0.000021932 0.000763198 68 35 -0.002771496 0.005569208 -0.002317827 ------------------------------------------------------------------- Cartesian Forces: Max 0.013833078 RMS 0.001708713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008217859 RMS 0.001525396 Search for a local minimum. Step number 5 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.06D-03 DEPred=-5.64D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 2.4000D+00 1.5789D+00 Trust test= 7.20D-01 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00474 0.00497 0.00577 0.00616 Eigenvalues --- 0.00691 0.00778 0.00930 0.00991 0.01443 Eigenvalues --- 0.01494 0.01532 0.01544 0.01728 0.01863 Eigenvalues --- 0.01954 0.02029 0.02037 0.02040 0.02042 Eigenvalues --- 0.02053 0.02069 0.02073 0.02079 0.02079 Eigenvalues --- 0.02083 0.02089 0.02092 0.02094 0.02099 Eigenvalues --- 0.02104 0.02109 0.02115 0.02120 0.02122 Eigenvalues --- 0.02124 0.02125 0.02134 0.02135 0.02138 Eigenvalues --- 0.02139 0.02142 0.02143 0.02144 0.02145 Eigenvalues --- 0.02147 0.02150 0.02153 0.02165 0.02170 Eigenvalues --- 0.02171 0.02178 0.02185 0.02204 0.02230 Eigenvalues --- 0.03072 0.03197 0.04081 0.04284 0.04347 Eigenvalues --- 0.04636 0.04751 0.04987 0.05128 0.05851 Eigenvalues --- 0.06530 0.07049 0.07904 0.08433 0.08559 Eigenvalues --- 0.08680 0.09045 0.09187 0.10353 0.10855 Eigenvalues --- 0.12422 0.12928 0.13128 0.13901 0.14727 Eigenvalues --- 0.15649 0.15961 0.15980 0.15995 0.15996 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16064 Eigenvalues --- 0.16252 0.16628 0.17901 0.19648 0.21296 Eigenvalues --- 0.21835 0.21951 0.21998 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22006 0.22020 Eigenvalues --- 0.22069 0.22716 0.22964 0.23431 0.23464 Eigenvalues --- 0.23484 0.23518 0.23574 0.23948 0.24031 Eigenvalues --- 0.24541 0.24948 0.25021 0.27243 0.27590 Eigenvalues --- 0.28275 0.30240 0.33781 0.33915 0.34023 Eigenvalues --- 0.34147 0.34235 0.34484 0.34762 0.34995 Eigenvalues --- 0.35035 0.35048 0.35086 0.35099 0.35131 Eigenvalues --- 0.35175 0.35209 0.35244 0.35266 0.35267 Eigenvalues --- 0.35279 0.35282 0.35321 0.35397 0.35441 Eigenvalues --- 0.35473 0.35498 0.35639 0.35695 0.35757 Eigenvalues --- 0.35956 0.36262 0.36850 0.40901 0.41422 Eigenvalues --- 0.41474 0.41558 0.41646 0.41732 0.41742 Eigenvalues --- 0.41782 0.41911 0.42159 0.44853 0.45038 Eigenvalues --- 0.45149 0.45171 0.45330 0.45465 0.45550 Eigenvalues --- 0.45670 0.45793 0.45932 0.45993 0.46214 Eigenvalues --- 0.46260 0.46272 0.46365 0.46564 0.46589 Eigenvalues --- 0.46748 0.46898 0.47283 RFO step: Lambda=-8.20407004D-03 EMin= 2.64821760D-03 Quartic linear search produced a step of 0.01770. Iteration 1 RMS(Cart)= 0.12263522 RMS(Int)= 0.00204683 Iteration 2 RMS(Cart)= 0.00482961 RMS(Int)= 0.00021062 Iteration 3 RMS(Cart)= 0.00001264 RMS(Int)= 0.00021057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49825 0.00209 -0.00010 0.00241 0.00233 3.50059 R2 4.36482 -0.00169 -0.00010 -0.03240 -0.03278 4.33204 R3 3.44727 0.00099 0.00020 0.01009 0.01029 3.45756 R4 3.46373 0.00003 -0.00018 -0.00565 -0.00583 3.45790 R5 2.06940 0.00016 -0.00015 -0.00457 -0.00472 2.06468 R6 2.06967 -0.00034 0.00008 0.00175 0.00183 2.07150 R7 2.89534 0.00136 0.00001 0.00643 0.00657 2.90190 R8 2.07099 0.00022 -0.00006 -0.00144 -0.00150 2.06948 R9 2.07003 0.00047 -0.00002 0.00023 0.00020 2.07024 R10 2.89643 0.00233 -0.00014 0.00205 0.00222 2.89866 R11 2.06824 -0.00075 0.00019 0.00311 0.00329 2.07154 R12 2.07126 -0.00019 0.00009 0.00242 0.00251 2.07377 R13 3.51697 -0.00143 0.00006 0.00146 0.00164 3.51861 R14 4.59226 -0.00487 0.00078 -0.00066 -0.00001 4.59225 R15 3.46923 -0.00128 -0.00001 -0.00310 -0.00311 3.46612 R16 3.48972 -0.00186 0.00059 0.01649 0.01708 3.50680 R17 3.89303 -0.00822 -0.00130 -0.07661 -0.07791 3.81512 R18 4.83830 -0.00448 -0.00213 -0.12551 -0.12764 4.71066 R19 2.64590 -0.00118 0.00019 0.00357 0.00377 2.64966 R20 2.65514 -0.00108 0.00009 0.00052 0.00061 2.65575 R21 2.63739 -0.00014 0.00008 0.00245 0.00253 2.63992 R22 2.04975 0.00027 -0.00013 -0.00349 -0.00362 2.04613 R23 2.63417 -0.00058 0.00006 0.00066 0.00072 2.63489 R24 2.05472 0.00000 -0.00009 -0.00291 -0.00300 2.05171 R25 2.63822 -0.00046 -0.00016 -0.00579 -0.00595 2.63228 R26 2.05084 0.00042 -0.00010 -0.00198 -0.00208 2.04877 R27 2.64152 -0.00085 0.00014 0.00255 0.00268 2.64420 R28 2.05175 -0.00011 0.00002 0.00034 0.00036 2.05211 R29 2.05266 -0.00027 0.00008 0.00192 0.00201 2.05467 R30 2.64998 0.00036 0.00013 0.00480 0.00492 2.65491 R31 2.65765 -0.00070 0.00003 0.00050 0.00052 2.65817 R32 2.63793 -0.00030 0.00007 0.00158 0.00164 2.63957 R33 2.04753 0.00041 -0.00026 -0.00745 -0.00771 2.03983 R34 2.63332 -0.00041 -0.00005 -0.00187 -0.00192 2.63140 R35 2.04850 -0.00248 0.00006 -0.00159 -0.00154 2.04696 R36 2.63599 -0.00028 -0.00000 -0.00066 -0.00066 2.63533 R37 2.05177 0.00006 -0.00000 0.00007 0.00007 2.05184 R38 2.63998 -0.00063 -0.00002 -0.00200 -0.00202 2.63796 R39 2.05186 -0.00010 0.00005 0.00138 0.00143 2.05329 R40 2.05287 -0.00030 0.00007 0.00142 0.00149 2.05436 R41 2.65716 -0.00083 0.00010 0.00244 0.00254 2.65970 R42 2.64760 0.00067 -0.00007 -0.00202 -0.00209 2.64551 R43 2.63439 0.00017 0.00004 0.00179 0.00183 2.63622 R44 2.04740 0.00024 -0.00027 -0.00898 -0.00925 2.03815 R45 2.63608 -0.00033 0.00006 0.00111 0.00117 2.63725 R46 2.04178 0.00304 -0.00015 0.00267 0.00252 2.04430 R47 2.63764 0.00051 -0.00003 -0.00002 -0.00004 2.63759 R48 2.05298 -0.00028 0.00009 0.00214 0.00223 2.05521 R49 2.63546 -0.00012 0.00005 0.00110 0.00116 2.63661 R50 2.05191 -0.00019 0.00004 0.00076 0.00080 2.05271 R51 2.05367 -0.00055 0.00009 0.00142 0.00151 2.05518 R52 2.65083 -0.00011 0.00004 0.00210 0.00215 2.65298 R53 2.65151 0.00029 -0.00001 -0.00017 -0.00018 2.65133 R54 2.63511 -0.00031 0.00001 -0.00034 -0.00033 2.63478 R55 2.05013 -0.00037 0.00001 -0.00079 -0.00078 2.04935 R56 2.63411 0.00084 -0.00011 -0.00187 -0.00198 2.63213 R57 2.04104 0.00401 -0.00008 0.00567 0.00558 2.04662 R58 2.63764 0.00125 -0.00007 -0.00024 -0.00031 2.63734 R59 2.05151 0.00032 -0.00010 -0.00229 -0.00239 2.04912 R60 2.63397 0.00106 -0.00025 -0.00605 -0.00631 2.62767 R61 2.05114 0.00024 -0.00001 0.00026 0.00025 2.05139 R62 2.05202 0.00006 0.00000 0.00023 0.00023 2.05225 R63 2.63823 -0.00239 0.00006 -0.00107 -0.00088 2.63735 R64 2.65360 -0.00160 0.00008 0.00311 0.00333 2.65693 R65 2.64778 -0.00182 0.00027 0.00491 0.00518 2.65296 R66 2.04501 0.00141 0.00017 0.00767 0.00784 2.05285 R67 2.64684 -0.00250 0.00032 0.00369 0.00401 2.65085 R68 2.05639 -0.00027 0.00011 0.00205 0.00216 2.05854 R69 2.63993 -0.00149 0.00009 -0.00121 -0.00126 2.63867 R70 2.05651 -0.00093 0.00020 0.00377 0.00397 2.06048 R71 2.63931 0.00028 0.00011 0.00395 0.00391 2.64323 R72 2.05423 -0.00007 -0.00011 -0.00369 -0.00380 2.05043 R73 2.05442 -0.00081 0.00016 0.00317 0.00332 2.05775 A1 1.97105 -0.00112 0.00013 -0.00757 -0.00833 1.96272 A2 1.71583 0.00331 -0.00034 0.01313 0.01270 1.72853 A3 1.84098 -0.00169 -0.00006 -0.00600 -0.00576 1.83522 A4 1.96971 -0.00330 -0.00022 -0.03694 -0.03682 1.93288 A5 2.07478 0.00315 0.00050 0.03880 0.03942 2.11420 A6 1.85255 -0.00023 -0.00015 -0.00484 -0.00487 1.84768 A7 1.82378 0.00077 0.00004 0.00492 0.00494 1.82872 A8 1.87665 -0.00051 -0.00007 -0.00432 -0.00433 1.87232 A9 2.04004 -0.00019 -0.00002 -0.00548 -0.00555 2.03449 A10 1.84988 -0.00017 -0.00012 -0.00480 -0.00493 1.84495 A11 1.92253 -0.00064 0.00007 0.00664 0.00659 1.92913 A12 1.93866 0.00072 0.00008 0.00291 0.00310 1.94176 A13 1.88037 0.00080 -0.00000 0.00547 0.00550 1.88587 A14 1.93468 -0.00068 0.00021 -0.00070 -0.00036 1.93432 A15 1.99283 -0.00011 -0.00016 0.00238 0.00192 1.99475 A16 1.84902 -0.00004 0.00002 -0.00048 -0.00051 1.84851 A17 1.87920 -0.00051 -0.00004 0.00041 0.00049 1.87969 A18 1.92077 0.00055 -0.00002 -0.00690 -0.00688 1.91389 A19 1.89305 0.00048 -0.00003 -0.00128 -0.00117 1.89187 A20 1.92772 0.00084 -0.00029 -0.00653 -0.00678 1.92094 A21 1.98967 -0.00183 0.00027 0.00392 0.00388 1.99355 A22 1.88112 -0.00036 0.00005 0.00187 0.00186 1.88297 A23 1.89947 0.00093 -0.00002 0.00111 0.00114 1.90061 A24 1.86985 0.00000 0.00002 0.00097 0.00113 1.87098 A25 2.00968 0.00220 -0.00003 -0.00033 -0.00066 2.00902 A26 1.79287 0.00269 0.00003 0.02949 0.02970 1.82258 A27 1.76236 -0.00148 0.00025 0.00538 0.00537 1.76773 A28 2.16904 -0.00514 0.00022 -0.01302 -0.01282 2.15622 A29 1.88978 -0.00291 0.00011 -0.03055 -0.03048 1.85930 A30 1.78788 0.00553 -0.00063 0.01349 0.01235 1.80024 A31 1.65700 0.00045 0.00012 -0.00597 -0.00602 1.65098 A32 1.59168 -0.00254 0.00004 -0.03927 -0.03749 1.55419 A33 2.44178 0.00598 0.00078 0.10987 0.11104 2.55282 A34 2.77280 0.00347 -0.00031 0.01769 0.01582 2.78862 A35 1.77816 -0.00253 -0.00025 -0.04875 -0.04848 1.72968 A36 1.50073 0.00018 0.00004 0.04461 0.04472 1.54545 A37 2.14105 -0.00037 -0.00010 -0.00521 -0.00531 2.13574 A38 2.04906 0.00055 0.00015 0.00723 0.00738 2.05644 A39 2.09276 -0.00016 -0.00005 -0.00193 -0.00199 2.09077 A40 2.09272 -0.00005 0.00001 -0.00009 -0.00008 2.09263 A41 2.09415 -0.00009 -0.00006 -0.00289 -0.00296 2.09120 A42 2.09626 0.00014 0.00005 0.00295 0.00300 2.09925 A43 2.09212 0.00047 -0.00001 0.00083 0.00081 2.09293 A44 2.08908 -0.00014 0.00007 0.00200 0.00207 2.09115 A45 2.10086 -0.00032 -0.00005 -0.00261 -0.00267 2.09819 A46 2.09693 0.00014 0.00001 0.00096 0.00096 2.09789 A47 2.09224 -0.00037 -0.00004 -0.00270 -0.00274 2.08950 A48 2.09399 0.00022 0.00003 0.00176 0.00179 2.09578 A49 2.09618 -0.00013 -0.00000 -0.00036 -0.00036 2.09582 A50 2.08824 0.00011 -0.00005 -0.00108 -0.00112 2.08712 A51 2.09856 0.00002 0.00005 0.00141 0.00146 2.10003 A52 2.09562 -0.00027 0.00004 0.00055 0.00059 2.09621 A53 2.09131 0.00046 -0.00001 0.00145 0.00143 2.09275 A54 2.09622 -0.00019 -0.00003 -0.00201 -0.00204 2.09418 A55 2.14258 -0.00100 -0.00015 -0.00908 -0.00923 2.13334 A56 2.06107 0.00173 0.00014 0.01078 0.01092 2.07199 A57 2.07861 -0.00073 0.00002 -0.00161 -0.00160 2.07701 A58 2.10304 0.00017 -0.00004 -0.00084 -0.00089 2.10215 A59 2.10375 0.00008 0.00007 0.00318 0.00325 2.10700 A60 2.07634 -0.00025 -0.00002 -0.00234 -0.00236 2.07399 A61 2.09703 0.00064 -0.00004 0.00032 0.00027 2.09731 A62 2.09582 -0.00019 -0.00005 -0.00209 -0.00215 2.09367 A63 2.09018 -0.00044 0.00009 0.00190 0.00198 2.09216 A64 2.09590 0.00013 -0.00000 0.00070 0.00069 2.09659 A65 2.08968 -0.00015 0.00001 -0.00056 -0.00055 2.08912 A66 2.09761 0.00002 -0.00001 -0.00013 -0.00014 2.09747 A67 2.10138 0.00002 0.00007 0.00228 0.00234 2.10372 A68 2.08179 -0.00016 -0.00002 -0.00075 -0.00077 2.08101 A69 2.10001 0.00013 -0.00005 -0.00153 -0.00158 2.09843 A70 2.09033 -0.00023 0.00000 -0.00080 -0.00080 2.08953 A71 2.09506 0.00017 0.00001 0.00125 0.00127 2.09632 A72 2.09780 0.00006 -0.00001 -0.00045 -0.00047 2.09733 A73 2.13137 0.00587 0.00000 0.02193 0.02194 2.15330 A74 2.07885 -0.00723 -0.00004 -0.02645 -0.02650 2.05235 A75 2.07229 0.00138 0.00003 0.00489 0.00488 2.07717 A76 2.10756 -0.00138 -0.00007 -0.00696 -0.00704 2.10052 A77 2.10691 0.00073 0.00011 0.00816 0.00828 2.11519 A78 2.06871 0.00065 -0.00005 -0.00120 -0.00123 2.06748 A79 2.10153 -0.00038 -0.00001 -0.00071 -0.00075 2.10078 A80 2.08763 -0.00010 0.00008 -0.00027 -0.00018 2.08745 A81 2.09358 0.00047 -0.00007 0.00088 0.00083 2.09441 A82 2.09397 0.00052 0.00007 0.00448 0.00454 2.09851 A83 2.09119 -0.00046 -0.00011 -0.00579 -0.00590 2.08529 A84 2.09803 -0.00006 0.00005 0.00132 0.00136 2.09939 A85 2.10189 -0.00044 0.00002 -0.00074 -0.00074 2.10115 A86 2.08208 0.00032 0.00002 0.00178 0.00180 2.08387 A87 2.09918 0.00012 -0.00005 -0.00110 -0.00115 2.09803 A88 2.08913 0.00030 -0.00004 -0.00096 -0.00101 2.08812 A89 2.09584 -0.00012 -0.00006 -0.00160 -0.00165 2.09418 A90 2.09820 -0.00017 0.00010 0.00254 0.00265 2.10084 A91 2.13511 0.00263 -0.00023 -0.00117 -0.00141 2.13370 A92 2.07837 -0.00461 0.00043 0.00243 0.00284 2.08121 A93 2.06930 0.00197 -0.00020 -0.00155 -0.00178 2.06752 A94 2.10182 -0.00068 0.00010 0.00153 0.00162 2.10344 A95 2.09242 0.00066 -0.00004 0.00138 0.00134 2.09376 A96 2.08890 0.00001 -0.00005 -0.00294 -0.00298 2.08592 A97 2.11156 -0.00144 0.00006 -0.00169 -0.00164 2.10992 A98 2.08764 0.00015 -0.00007 -0.00311 -0.00318 2.08447 A99 2.08394 0.00129 0.00001 0.00480 0.00481 2.08875 A100 2.10138 -0.00018 -0.00003 -0.00163 -0.00166 2.09972 A101 2.08958 -0.00025 -0.00006 -0.00306 -0.00312 2.08646 A102 2.09222 0.00043 0.00009 0.00468 0.00477 2.09699 A103 2.09264 0.00004 0.00011 0.00413 0.00423 2.09687 A104 2.08396 0.00015 -0.00007 -0.00191 -0.00198 2.08197 A105 2.10656 -0.00019 -0.00004 -0.00218 -0.00222 2.10434 A106 2.08909 0.00031 -0.00004 -0.00037 -0.00042 2.08867 A107 2.09602 -0.00024 -0.00000 -0.00095 -0.00096 2.09506 A108 2.09800 -0.00006 0.00004 0.00139 0.00143 2.09943 A109 2.31747 -0.00656 0.00041 -0.00670 -0.00759 2.30988 A110 1.85274 0.00567 -0.00019 0.02222 0.02097 1.87371 A111 2.07748 0.00141 0.00008 0.00387 0.00355 2.08103 A112 2.09799 -0.00029 -0.00018 -0.00602 -0.00607 2.09192 A113 2.10948 -0.00102 0.00015 0.00278 0.00256 2.11204 A114 2.07562 0.00132 0.00005 0.00369 0.00337 2.07899 A115 2.10449 -0.00061 0.00009 0.00196 0.00219 2.10668 A116 2.09893 0.00041 -0.00008 -0.00009 -0.00059 2.09834 A117 2.07976 0.00020 0.00002 -0.00178 -0.00216 2.07759 A118 2.10678 -0.00058 0.00012 0.00255 0.00272 2.10951 A119 2.08104 0.00031 -0.00002 -0.00043 -0.00049 2.08055 A120 2.09528 0.00027 -0.00010 -0.00220 -0.00234 2.09293 A121 2.09734 -0.00052 -0.00018 -0.00703 -0.00716 2.09018 A122 2.08794 0.00010 0.00019 0.00617 0.00632 2.09426 A123 2.09789 0.00042 -0.00001 0.00090 0.00085 2.09874 A124 2.08092 0.00060 0.00004 0.00409 0.00405 2.08497 A125 2.10214 -0.00040 0.00009 0.00120 0.00133 2.10347 A126 2.09989 -0.00020 -0.00013 -0.00527 -0.00536 2.09453 D1 1.15181 -0.00112 0.00018 -0.04367 -0.04337 1.10843 D2 3.11241 -0.00118 0.00004 -0.04864 -0.04849 3.06392 D3 -0.97766 -0.00077 0.00008 -0.05252 -0.05211 -1.02976 D4 -0.92881 0.00128 0.00057 -0.00526 -0.00463 -0.93344 D5 1.03179 0.00123 0.00043 -0.01023 -0.00975 1.02204 D6 -3.05827 0.00163 0.00047 -0.01410 -0.01336 -3.07164 D7 -2.83806 0.00082 0.00087 -0.00311 -0.00230 -2.84036 D8 -0.87745 0.00076 0.00073 -0.00808 -0.00742 -0.88487 D9 1.31567 0.00117 0.00077 -0.01195 -0.01104 1.30463 D10 0.49064 0.00054 -0.00074 0.05638 0.05513 0.54578 D11 -3.00421 0.00353 -0.00102 0.06110 0.06073 -2.94349 D12 -1.51743 0.00030 -0.00097 0.07504 0.07418 -1.44326 D13 2.41756 0.00196 -0.00122 0.04566 0.04413 2.46169 D14 -1.07729 0.00495 -0.00149 0.05038 0.04972 -1.02757 D15 0.40948 0.00172 -0.00144 0.06431 0.06317 0.47266 D16 -1.67974 0.00126 -0.00120 0.03779 0.03593 -1.64381 D17 1.10859 0.00425 -0.00148 0.04251 0.04152 1.15011 D18 2.59537 0.00102 -0.00143 0.05645 0.05497 2.65034 D19 -1.68221 0.00019 -0.00034 -0.00124 -0.00194 -1.68415 D20 1.43259 0.00067 -0.00066 0.00278 0.00176 1.43435 D21 2.51934 0.00096 -0.00020 0.01501 0.01526 2.53460 D22 -0.64904 0.00144 -0.00052 0.01903 0.01896 -0.63009 D23 0.21758 -0.00050 -0.00056 -0.00422 -0.00487 0.21271 D24 -2.95080 -0.00002 -0.00089 -0.00020 -0.00118 -2.95198 D25 0.15082 0.00082 -0.00077 -0.03436 -0.03502 0.11580 D26 -2.94390 0.00085 -0.00082 -0.03645 -0.03715 -2.98106 D27 2.38334 0.00018 -0.00028 -0.02003 -0.02048 2.36285 D28 -0.71139 0.00021 -0.00032 -0.02211 -0.02261 -0.73401 D29 -1.65852 -0.00212 -0.00032 -0.04490 -0.04515 -1.70367 D30 1.52994 -0.00209 -0.00037 -0.04698 -0.04728 1.48265 D31 -2.79857 0.00052 0.00026 0.00307 0.00318 -2.79538 D32 -0.78286 0.00057 0.00040 0.00526 0.00554 -0.77732 D33 1.39833 0.00067 0.00042 -0.00274 -0.00250 1.39583 D34 1.40746 0.00014 0.00017 -0.00480 -0.00461 1.40285 D35 -2.86002 0.00019 0.00031 -0.00261 -0.00224 -2.86226 D36 -0.67883 0.00029 0.00033 -0.01061 -0.01029 -0.68912 D37 -0.63674 0.00030 0.00023 -0.00477 -0.00454 -0.64129 D38 1.37896 0.00035 0.00036 -0.00258 -0.00218 1.37678 D39 -2.72303 0.00045 0.00038 -0.01058 -0.01023 -2.73326 D40 2.88541 0.00084 -0.00016 0.02805 0.02789 2.91330 D41 0.82748 0.00051 -0.00003 0.03031 0.03021 0.85770 D42 -1.27875 0.00116 -0.00003 0.03114 0.03107 -1.24768 D43 0.79847 0.00025 -0.00002 0.01940 0.01941 0.81787 D44 -1.25946 -0.00008 0.00010 0.02166 0.02173 -1.23773 D45 2.91749 0.00057 0.00010 0.02249 0.02259 2.94007 D46 -1.20922 0.00029 -0.00001 0.02334 0.02331 -1.18591 D47 3.01603 -0.00004 0.00011 0.02560 0.02564 3.04167 D48 0.90980 0.00062 0.00011 0.02643 0.02649 0.93629 D49 0.82818 -0.00019 -0.00088 0.00015 -0.00101 0.82717 D50 -3.04546 -0.00293 -0.00058 0.00976 0.00925 -3.03621 D51 -1.20260 0.00321 -0.00116 0.03339 0.03224 -1.17036 D52 2.94363 -0.00012 -0.00076 0.00193 0.00092 2.94455 D53 -0.93000 -0.00286 -0.00045 0.01155 0.01117 -0.91883 D54 0.91285 0.00327 -0.00103 0.03517 0.03417 0.94702 D55 -1.31008 -0.00007 -0.00071 0.00521 0.00429 -1.30579 D56 1.09948 -0.00281 -0.00040 0.01482 0.01455 1.11402 D57 2.94233 0.00333 -0.00098 0.03845 0.03754 2.97987 D58 -0.45718 -0.00119 0.00117 -0.03757 -0.03627 -0.49345 D59 -2.31360 0.00201 0.00098 0.07756 0.07857 -2.23502 D60 2.04559 0.00456 0.00198 0.06048 0.06277 2.10836 D61 -2.68959 -0.00255 0.00092 -0.07125 -0.07014 -2.75974 D62 1.73718 0.00065 0.00072 0.04388 0.04470 1.78187 D63 -0.18682 0.00320 0.00172 0.02680 0.02889 -0.15792 D64 1.49966 -0.00367 0.00154 -0.05069 -0.04925 1.45041 D65 -0.35675 -0.00047 0.00135 0.06444 0.06559 -0.29116 D66 -2.28075 0.00208 0.00235 0.04736 0.04978 -2.23096 D67 0.40811 -0.00067 -0.00038 -0.06359 -0.06379 0.34433 D68 -2.77354 -0.00009 -0.00037 -0.05268 -0.05289 -2.82643 D69 2.72815 0.00093 -0.00019 -0.04272 -0.04291 2.68524 D70 -0.45351 0.00151 -0.00018 -0.03180 -0.03201 -0.48552 D71 -1.41503 -0.00147 -0.00048 -0.08166 -0.08228 -1.49732 D72 1.68650 -0.00088 -0.00047 -0.07075 -0.07139 1.61511 D73 -1.33864 -0.00114 0.00087 -0.00610 -0.00542 -1.34406 D74 1.77237 -0.00145 0.00088 -0.01772 -0.01704 1.75533 D75 2.82703 -0.00166 0.00073 0.00464 0.00547 2.83250 D76 -0.34515 -0.00197 0.00074 -0.00699 -0.00615 -0.35130 D77 0.50818 0.00274 0.00081 0.03018 0.03110 0.53928 D78 -2.66400 0.00243 0.00082 0.01856 0.01948 -2.64452 D79 0.79427 0.00404 0.00218 0.17521 0.17741 0.97168 D80 -2.05102 0.00110 0.00111 0.09424 0.09524 -1.95578 D81 2.66235 0.00127 0.00239 0.06586 0.06790 2.73025 D82 -0.18293 -0.00167 0.00132 -0.01512 -0.01427 -0.19720 D83 -1.64842 -0.00217 0.00140 0.06390 0.06583 -1.58259 D84 1.78949 -0.00511 0.00033 -0.01707 -0.01634 1.77314 D85 3.11353 0.00011 -0.00009 -0.00128 -0.00139 3.11215 D86 -0.03989 0.00019 -0.00033 -0.00460 -0.00493 -0.04483 D87 -0.00062 -0.00040 0.00024 -0.00552 -0.00529 -0.00591 D88 3.12914 -0.00031 -0.00000 -0.00884 -0.00884 3.12030 D89 -3.10741 -0.00014 0.00026 0.00387 0.00412 -3.10329 D90 0.08498 -0.00021 0.00017 -0.00092 -0.00077 0.08421 D91 0.00816 0.00032 -0.00005 0.00771 0.00766 0.01582 D92 -3.08263 0.00026 -0.00015 0.00292 0.00277 -3.07986 D93 -0.00478 0.00019 -0.00023 -0.00008 -0.00031 -0.00509 D94 3.12954 0.00018 -0.00008 0.00261 0.00252 3.13206 D95 -3.13452 0.00011 0.00001 0.00329 0.00330 -3.13122 D96 -0.00021 0.00010 0.00016 0.00597 0.00613 0.00592 D97 -0.01032 -0.00004 -0.00014 -0.00431 -0.00445 -0.01477 D98 -3.13032 -0.00010 -0.00000 -0.00324 -0.00325 -3.13357 D99 3.08012 0.00003 -0.00004 0.00065 0.00060 3.08072 D100 -0.03988 -0.00003 0.00010 0.00171 0.00180 -0.03808 D101 0.00264 0.00008 0.00005 0.00351 0.00356 0.00620 D102 3.13592 -0.00004 0.00009 0.00128 0.00137 3.13729 D103 -3.13167 0.00010 -0.00010 0.00084 0.00073 -3.13093 D104 0.00162 -0.00002 -0.00006 -0.00139 -0.00145 0.00016 D105 0.00494 -0.00016 0.00014 -0.00130 -0.00117 0.00378 D106 -3.12831 -0.00004 0.00009 0.00091 0.00101 -3.12731 D107 3.12481 -0.00010 0.00000 -0.00240 -0.00241 3.12241 D108 -0.00844 0.00002 -0.00004 -0.00019 -0.00023 -0.00868 D109 -3.08049 -0.00026 0.00002 -0.00704 -0.00701 -3.08750 D110 0.05027 -0.00016 -0.00009 -0.00717 -0.00724 0.04302 D111 0.01378 -0.00022 0.00007 -0.00463 -0.00455 0.00923 D112 -3.13864 -0.00012 -0.00004 -0.00475 -0.00479 3.13976 D113 3.08942 0.00020 -0.00003 0.00598 0.00596 3.09538 D114 -0.03374 -0.00009 -0.00003 -0.00246 -0.00247 -0.03621 D115 -0.00707 0.00023 -0.00007 0.00420 0.00413 -0.00294 D116 -3.13023 -0.00005 -0.00007 -0.00424 -0.00430 -3.13453 D117 -0.00958 0.00009 0.00004 0.00376 0.00380 -0.00579 D118 3.13009 0.00010 -0.00004 0.00211 0.00207 3.13216 D119 -3.14051 -0.00001 0.00014 0.00384 0.00399 -3.13652 D120 -0.00084 0.00000 0.00006 0.00220 0.00226 0.00142 D121 -0.00385 -0.00012 -0.00004 -0.00295 -0.00299 -0.00683 D122 -3.14082 -0.00011 0.00003 -0.00195 -0.00193 3.14044 D123 3.11937 0.00017 -0.00004 0.00542 0.00539 3.12476 D124 -0.01760 0.00018 0.00002 0.00643 0.00646 -0.01115 D125 -0.00147 0.00002 -0.00014 -0.00242 -0.00256 -0.00403 D126 3.13831 0.00001 0.00000 0.00006 0.00006 3.13837 D127 -3.14113 0.00001 -0.00006 -0.00076 -0.00082 3.14123 D128 -0.00135 -0.00000 0.00008 0.00171 0.00180 0.00044 D129 0.00817 -0.00001 0.00014 0.00204 0.00218 0.01035 D130 -3.13161 0.00000 -0.00000 -0.00044 -0.00044 -3.13205 D131 -3.13810 -0.00002 0.00008 0.00103 0.00111 -3.13698 D132 0.00531 -0.00001 -0.00006 -0.00145 -0.00151 0.00380 D133 3.10309 -0.00014 -0.00009 -0.00640 -0.00633 3.09677 D134 -0.04142 -0.00000 -0.00007 -0.00236 -0.00229 -0.04372 D135 0.00142 -0.00053 -0.00009 -0.01658 -0.01668 -0.01527 D136 3.14009 -0.00040 -0.00007 -0.01254 -0.01265 3.12744 D137 -3.10228 -0.00014 0.00015 0.00636 0.00666 -3.09562 D138 0.07165 0.00015 0.00011 0.00987 0.01011 0.08176 D139 0.00062 0.00054 0.00015 0.01733 0.01750 0.01812 D140 -3.10864 0.00083 0.00012 0.02084 0.02095 -3.08768 D141 -0.00257 0.00019 0.00006 0.00713 0.00719 0.00463 D142 3.13661 0.00020 0.00008 0.00748 0.00754 -3.13904 D143 -3.14130 0.00005 0.00003 0.00316 0.00325 -3.13804 D144 -0.00212 0.00007 0.00006 0.00351 0.00360 0.00147 D145 -0.00151 -0.00021 -0.00017 -0.00877 -0.00890 -0.01040 D146 -3.13307 -0.00003 0.00001 -0.00135 -0.00132 -3.13438 D147 3.10763 -0.00050 -0.00014 -0.01232 -0.01238 3.09526 D148 -0.02392 -0.00033 0.00005 -0.00489 -0.00480 -0.02872 D149 0.00166 0.00016 -0.00008 0.00178 0.00167 0.00333 D150 3.13721 -0.00003 -0.00000 -0.00151 -0.00153 3.13569 D151 -3.13751 0.00015 -0.00010 0.00144 0.00133 -3.13617 D152 -0.00195 -0.00004 -0.00003 -0.00185 -0.00187 -0.00382 D153 0.00036 -0.00015 0.00013 -0.00096 -0.00084 -0.00047 D154 -3.13518 0.00004 0.00006 0.00235 0.00239 -3.13279 D155 3.13182 -0.00033 -0.00006 -0.00844 -0.00846 3.12336 D156 -0.00372 -0.00014 -0.00013 -0.00513 -0.00524 -0.00896 D157 3.08371 -0.00001 -0.00010 -0.00171 -0.00179 3.08192 D158 -0.06756 -0.00021 0.00002 -0.00450 -0.00447 -0.07203 D159 -0.02745 0.00041 -0.00012 0.00979 0.00967 -0.01779 D160 3.10447 0.00021 -0.00000 0.00700 0.00699 3.11145 D161 -3.07440 -0.00022 0.00003 -0.00324 -0.00319 -3.07760 D162 0.07724 -0.00036 0.00021 -0.00297 -0.00275 0.07450 D163 0.03776 -0.00050 0.00004 -0.01442 -0.01437 0.02340 D164 -3.09378 -0.00064 0.00022 -0.01414 -0.01392 -3.10770 D165 0.00156 -0.00012 0.00013 -0.00000 0.00013 0.00169 D166 3.14091 -0.00017 0.00004 -0.00386 -0.00382 3.13709 D167 -3.13038 0.00008 0.00001 0.00276 0.00278 -3.12760 D168 0.00897 0.00002 -0.00008 -0.00110 -0.00117 0.00780 D169 -0.02195 0.00028 0.00004 0.00907 0.00912 -0.01283 D170 3.12735 0.00013 -0.00004 0.00280 0.00277 3.13012 D171 3.10961 0.00042 -0.00014 0.00875 0.00862 3.11823 D172 -0.02428 0.00027 -0.00022 0.00249 0.00228 -0.02200 D173 0.01482 -0.00015 -0.00005 -0.00548 -0.00553 0.00928 D174 -3.14023 0.00004 -0.00002 0.00031 0.00029 -3.13994 D175 -3.12453 -0.00009 0.00004 -0.00160 -0.00155 -3.12608 D176 0.00361 0.00010 0.00008 0.00419 0.00427 0.00788 D177 -0.00470 0.00008 -0.00003 0.00097 0.00094 -0.00376 D178 -3.13283 -0.00011 -0.00007 -0.00480 -0.00487 -3.13770 D179 3.12908 0.00024 0.00004 0.00733 0.00737 3.13646 D180 0.00095 0.00005 0.00001 0.00155 0.00156 0.00251 D181 -2.77808 -0.00347 -0.00049 -0.07717 -0.07720 -2.85528 D182 0.37783 -0.00376 -0.00117 -0.11395 -0.11475 0.26308 D183 0.03698 0.00009 0.00066 0.01410 0.01475 0.05173 D184 -3.09030 -0.00020 -0.00001 -0.02268 -0.02280 -3.11310 D185 2.84429 0.00107 0.00016 0.05124 0.05199 2.89628 D186 -0.30012 0.00119 0.00129 0.08955 0.09135 -0.20876 D187 -0.04967 0.00036 -0.00083 -0.01370 -0.01467 -0.06434 D188 3.08910 0.00048 0.00030 0.02460 0.02470 3.11380 D189 0.00685 -0.00038 -0.00003 -0.00641 -0.00636 0.00049 D190 3.13441 -0.00019 -0.00040 -0.01330 -0.01371 3.12070 D191 3.13440 -0.00012 0.00063 0.02966 0.03047 -3.11831 D192 -0.02122 0.00008 0.00026 0.02277 0.02313 0.00190 D193 0.01845 -0.00054 0.00037 0.00523 0.00570 0.02416 D194 -3.12849 -0.00012 0.00057 0.01303 0.01362 -3.11487 D195 -3.12035 -0.00066 -0.00075 -0.03266 -0.03320 3.12963 D196 0.01589 -0.00024 -0.00054 -0.02486 -0.02528 -0.00940 D197 -0.03833 0.00024 -0.00044 -0.00215 -0.00264 -0.04097 D198 3.12607 0.00006 -0.00023 -0.00286 -0.00313 3.12295 D199 3.11742 0.00005 -0.00007 0.00478 0.00474 3.12216 D200 -0.00137 -0.00013 0.00014 0.00407 0.00425 0.00288 D201 0.02560 0.00021 0.00027 0.00262 0.00286 0.02845 D202 -3.13877 0.00039 0.00006 0.00342 0.00343 -3.13535 D203 -3.11061 -0.00021 0.00006 -0.00524 -0.00510 -3.11572 D204 0.00820 -0.00003 -0.00015 -0.00444 -0.00453 0.00367 Item Value Threshold Converged? Maximum Force 0.008218 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.595394 0.001800 NO RMS Displacement 0.121869 0.001200 NO Predicted change in Energy=-5.089818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.402139 0.330111 -1.025677 2 6 0 -0.703983 0.726652 -2.695058 3 1 0 -0.517831 -0.245622 -3.157400 4 1 0 -1.507046 1.185998 -3.283040 5 6 0 0.567331 1.587592 -2.720994 6 1 0 0.657364 2.029888 -3.718773 7 1 0 0.481647 2.429860 -2.025716 8 6 0 1.860082 0.812706 -2.436025 9 1 0 2.711239 1.448768 -2.705533 10 1 0 1.903138 -0.089725 -3.058948 11 15 0 2.050331 0.269082 -0.665373 12 46 0 0.090686 -0.792089 0.303725 13 6 0 -2.768370 -0.772806 -1.540121 14 6 0 -4.083063 -0.313471 -1.703197 15 6 0 -2.461430 -2.118920 -1.802435 16 6 0 -5.079902 -1.193197 -2.132111 17 1 0 -4.324022 0.718756 -1.482216 18 6 0 -3.460232 -2.987099 -2.241522 19 1 0 -1.456809 -2.488694 -1.621353 20 6 0 -4.770525 -2.523835 -2.404083 21 1 0 -6.097248 -0.837081 -2.248698 22 1 0 -3.218693 -4.027923 -2.435408 23 1 0 -5.550914 -3.205358 -2.733786 24 6 0 -2.195626 1.878539 -0.459042 25 6 0 -2.316147 3.005876 -1.288727 26 6 0 -2.651871 1.957350 0.869217 27 6 0 -2.870659 4.190087 -0.797586 28 1 0 -1.973648 2.976659 -2.311962 29 6 0 -3.210194 3.139602 1.348330 30 1 0 -2.560530 1.099555 1.524335 31 6 0 -3.316264 4.259711 0.522024 32 1 0 -2.949924 5.056747 -1.446852 33 1 0 -3.558686 3.183328 2.376553 34 1 0 -3.745048 5.182418 0.904898 35 6 0 3.735642 -0.450520 -0.586864 36 6 0 4.739559 -0.176247 -1.534411 37 6 0 4.033851 -1.286714 0.495580 38 6 0 6.017011 -0.716334 -1.384324 39 1 0 4.544563 0.452630 -2.388662 40 6 0 5.314607 -1.821311 0.642168 41 1 0 3.256070 -1.544328 1.201962 42 6 0 6.308906 -1.538595 -0.294914 43 1 0 6.782682 -0.493160 -2.123749 44 1 0 5.526885 -2.473737 1.484314 45 1 0 7.304609 -1.961952 -0.184808 46 6 0 2.247569 1.900784 0.196216 47 6 0 3.451382 2.622538 0.167367 48 6 0 1.146644 2.463011 0.859793 49 6 0 3.538707 3.878067 0.767361 50 1 0 4.325613 2.198699 -0.314459 51 6 0 1.234785 3.720308 1.452664 52 1 0 0.219695 1.906049 0.919002 53 6 0 2.428536 4.431877 1.406554 54 1 0 4.477521 4.419964 0.739313 55 1 0 0.363643 4.135123 1.950120 56 1 0 2.500965 5.410813 1.871145 57 6 0 -1.407197 -1.179907 1.600568 58 6 0 -2.649365 -1.796797 1.444888 59 6 0 -1.143775 -0.453273 2.775050 60 6 0 -3.638534 -1.634278 2.427753 61 1 0 -2.874259 -2.387108 0.561120 62 6 0 -2.138709 -0.280424 3.748700 63 1 0 -0.170704 0.012927 2.924853 64 6 0 -3.398211 -0.860357 3.564858 65 1 0 -4.611871 -2.104795 2.285937 66 1 0 -1.930507 0.303427 4.639254 67 1 0 -4.175361 -0.723913 4.315294 68 35 0 1.088848 -2.998392 0.895188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1102562 0.0744730 0.0612412 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5588.3634151262 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5588.1400669006 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25217 LenP2D= 76787. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.65D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999840 -0.015846 0.000048 -0.008269 Ang= -2.05 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.34911166 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25217 LenP2D= 76787. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001507062 0.002748565 -0.000292549 2 6 0.001264152 0.002351253 -0.000360049 3 1 -0.000703881 -0.001568765 0.000699497 4 1 -0.001055561 -0.000330380 -0.000078081 5 6 0.000716261 -0.000490463 -0.001426358 6 1 0.000042211 0.000046726 0.000654359 7 1 0.000550442 0.000193647 -0.000251574 8 6 -0.004052551 0.000373957 0.000261080 9 1 0.000604650 -0.001171932 -0.000216532 10 1 -0.001040139 0.000533044 -0.000740652 11 15 -0.000305773 0.004121306 -0.001117703 12 46 -0.002723816 -0.004437079 0.007562142 13 6 0.002415774 0.001027674 0.000303605 14 6 -0.002691114 -0.003491745 0.000380756 15 6 0.002510404 0.002007800 0.001713807 16 6 -0.001847924 0.001505213 -0.000855929 17 1 0.000380474 0.001325847 -0.000287712 18 6 0.000092140 0.001045599 -0.000268683 19 1 -0.001120571 -0.000138456 0.000058599 20 6 -0.000491266 -0.002931268 0.000691455 21 1 0.001041963 0.000622432 -0.000017421 22 1 0.000237911 0.000250002 -0.000022912 23 1 -0.000904024 0.000325423 -0.000226478 24 6 -0.000077083 0.002272956 0.001364134 25 6 0.000533464 0.000244210 -0.004810848 26 6 0.000151835 -0.001554592 0.001829921 27 6 -0.000387437 -0.001047101 0.000344528 28 1 -0.000662937 0.000028217 0.002749028 29 6 0.000261401 -0.000041285 -0.001618274 30 1 0.000252133 0.001077773 0.000471643 31 6 0.000327387 0.000901403 -0.000071632 32 1 0.000015638 -0.000047124 0.000133371 33 1 -0.000137486 -0.000079570 0.000483002 34 1 -0.000233984 -0.000735941 0.000413066 35 6 0.000257602 0.001677578 0.004587416 36 6 0.000420332 -0.003394665 -0.004163055 37 6 -0.002211722 -0.000320327 -0.001922783 38 6 -0.000113741 0.000498060 0.001105108 39 1 0.001701999 0.003076278 0.002702646 40 6 -0.000182806 -0.000278190 0.000353936 41 1 0.000208963 -0.000064116 -0.000830939 42 6 -0.000094042 -0.000300711 -0.000362264 43 1 0.000580587 -0.000368480 -0.000751318 44 1 0.000148555 0.000374599 0.000239539 45 1 0.000968975 0.000538106 -0.000251140 46 6 0.000143843 -0.000770534 0.001446223 47 6 0.000598401 -0.000848955 0.001004901 48 6 0.001112007 -0.003209404 0.001381120 49 6 -0.000031482 -0.001411576 0.000578353 50 1 -0.000300512 -0.000466960 0.000431123 51 6 0.002995857 0.000317256 -0.001130055 52 1 0.000473399 0.000113854 0.000035657 53 6 -0.002310091 0.001812037 -0.000203949 54 1 -0.001033054 0.000557799 0.000038549 55 1 0.000216842 0.000089412 -0.000193131 56 1 0.000037158 -0.000024447 -0.000043015 57 6 0.003186228 0.006201828 -0.003255594 58 6 0.000887403 -0.001354496 -0.002934451 59 6 0.003710833 -0.000305845 -0.004067946 60 6 0.000387457 -0.000761418 0.001459513 61 1 -0.001312950 0.001477509 -0.003226472 62 6 -0.000976245 -0.003698412 0.004511556 63 1 0.001225203 -0.000169438 0.000103279 64 6 -0.000387444 -0.000564767 -0.000802607 65 1 -0.002174147 0.000512979 -0.000305603 66 1 -0.000773244 0.000408905 -0.000917135 67 1 -0.000772306 -0.000356248 0.001751319 68 35 -0.001057609 -0.003924556 -0.003819384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007562142 RMS 0.001698276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007164571 RMS 0.001300304 Search for a local minimum. Step number 6 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.71D-03 DEPred=-5.09D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 2.6553D+00 1.4841D+00 Trust test= 7.30D-01 RLast= 4.95D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00477 0.00502 0.00542 0.00602 Eigenvalues --- 0.00656 0.00782 0.00894 0.01081 0.01446 Eigenvalues --- 0.01508 0.01531 0.01541 0.01664 0.01832 Eigenvalues --- 0.02015 0.02023 0.02037 0.02041 0.02047 Eigenvalues --- 0.02066 0.02071 0.02073 0.02079 0.02079 Eigenvalues --- 0.02081 0.02089 0.02093 0.02093 0.02103 Eigenvalues --- 0.02108 0.02113 0.02117 0.02119 0.02123 Eigenvalues --- 0.02124 0.02124 0.02133 0.02135 0.02138 Eigenvalues --- 0.02139 0.02141 0.02143 0.02144 0.02145 Eigenvalues --- 0.02147 0.02150 0.02153 0.02164 0.02170 Eigenvalues --- 0.02171 0.02178 0.02185 0.02204 0.02211 Eigenvalues --- 0.02942 0.03337 0.03864 0.04050 0.04363 Eigenvalues --- 0.04622 0.04788 0.05064 0.05119 0.05858 Eigenvalues --- 0.06734 0.07111 0.08269 0.08377 0.08539 Eigenvalues --- 0.08580 0.08997 0.09142 0.10337 0.11027 Eigenvalues --- 0.12421 0.12908 0.13062 0.14117 0.15043 Eigenvalues --- 0.15916 0.15960 0.15983 0.15990 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16051 Eigenvalues --- 0.16559 0.16934 0.18222 0.20110 0.21247 Eigenvalues --- 0.21855 0.21981 0.21999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22003 0.22014 Eigenvalues --- 0.22077 0.22840 0.23393 0.23446 0.23469 Eigenvalues --- 0.23516 0.23527 0.23582 0.23907 0.24038 Eigenvalues --- 0.24641 0.24977 0.25148 0.27035 0.27563 Eigenvalues --- 0.28034 0.32760 0.33760 0.33913 0.34024 Eigenvalues --- 0.34145 0.34231 0.34502 0.34748 0.35002 Eigenvalues --- 0.35039 0.35051 0.35096 0.35101 0.35138 Eigenvalues --- 0.35187 0.35241 0.35266 0.35266 0.35278 Eigenvalues --- 0.35280 0.35319 0.35383 0.35426 0.35473 Eigenvalues --- 0.35483 0.35508 0.35651 0.35708 0.35830 Eigenvalues --- 0.35997 0.36149 0.37055 0.40872 0.41425 Eigenvalues --- 0.41483 0.41568 0.41665 0.41730 0.41747 Eigenvalues --- 0.41862 0.41987 0.42199 0.44672 0.44868 Eigenvalues --- 0.45134 0.45174 0.45334 0.45450 0.45481 Eigenvalues --- 0.45639 0.45784 0.45870 0.45976 0.46214 Eigenvalues --- 0.46266 0.46277 0.46364 0.46524 0.46590 Eigenvalues --- 0.46741 0.46801 0.46999 RFO step: Lambda=-5.28325132D-03 EMin= 2.92176823D-03 Quartic linear search produced a step of -0.10142. Iteration 1 RMS(Cart)= 0.09284694 RMS(Int)= 0.00192444 Iteration 2 RMS(Cart)= 0.00376229 RMS(Int)= 0.00026279 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00026278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50059 0.00021 -0.00024 0.00569 0.00544 3.50603 R2 4.33204 0.00661 0.00332 0.01423 0.01748 4.34952 R3 3.45756 -0.00066 -0.00104 0.00021 -0.00084 3.45673 R4 3.45790 0.00037 0.00059 0.00112 0.00171 3.45961 R5 2.06468 0.00173 0.00048 0.00395 0.00443 2.06911 R6 2.07150 -0.00096 -0.00019 -0.00263 -0.00281 2.06869 R7 2.90190 -0.00191 -0.00067 -0.00170 -0.00238 2.89952 R8 2.06948 0.00060 0.00015 0.00167 0.00182 2.07130 R9 2.07024 0.00028 -0.00002 0.00111 0.00109 2.07133 R10 2.89866 -0.00064 -0.00023 0.00309 0.00294 2.90160 R11 2.07154 -0.00114 -0.00033 -0.00467 -0.00500 2.06653 R12 2.07377 -0.00098 -0.00026 -0.00255 -0.00280 2.07097 R13 3.51861 -0.00276 -0.00017 -0.01023 -0.01036 3.50825 R14 4.59225 0.00240 0.00000 0.00206 0.00207 4.59432 R15 3.46612 -0.00214 0.00032 -0.00827 -0.00795 3.45817 R16 3.50680 -0.00534 -0.00173 -0.01721 -0.01894 3.48786 R17 3.81512 0.00716 0.00790 0.01373 0.02163 3.83675 R18 4.71066 0.00457 0.01295 -0.00400 0.00895 4.71961 R19 2.64966 -0.00330 -0.00038 -0.00757 -0.00795 2.64172 R20 2.65575 -0.00159 -0.00006 -0.00450 -0.00456 2.65119 R21 2.63992 -0.00091 -0.00026 -0.00134 -0.00160 2.63832 R22 2.04613 0.00138 0.00037 0.00338 0.00374 2.04988 R23 2.63489 -0.00123 -0.00007 -0.00292 -0.00300 2.63189 R24 2.05171 0.00105 0.00030 0.00237 0.00267 2.05438 R25 2.63228 0.00156 0.00060 0.00236 0.00295 2.63523 R26 2.04877 0.00121 0.00021 0.00326 0.00348 2.05224 R27 2.64420 -0.00193 -0.00027 -0.00426 -0.00454 2.63966 R28 2.05211 -0.00027 -0.00004 -0.00076 -0.00080 2.05132 R29 2.05467 -0.00096 -0.00020 -0.00255 -0.00276 2.05191 R30 2.65491 -0.00137 -0.00050 -0.00210 -0.00260 2.65231 R31 2.65817 -0.00133 -0.00005 -0.00223 -0.00228 2.65589 R32 2.63957 -0.00109 -0.00017 -0.00235 -0.00251 2.63706 R33 2.03983 0.00283 0.00078 0.00639 0.00717 2.04700 R34 2.63140 0.00028 0.00019 0.00047 0.00067 2.63207 R35 2.04696 -0.00117 0.00016 -0.00348 -0.00332 2.04364 R36 2.63533 -0.00000 0.00007 -0.00030 -0.00023 2.63510 R37 2.05184 0.00003 -0.00001 0.00009 0.00008 2.05192 R38 2.63796 0.00017 0.00020 -0.00038 -0.00018 2.63779 R39 2.05329 -0.00051 -0.00014 -0.00121 -0.00135 2.05193 R40 2.05436 -0.00088 -0.00015 -0.00242 -0.00257 2.05179 R41 2.65970 -0.00294 -0.00026 -0.00549 -0.00574 2.65396 R42 2.64551 0.00200 0.00021 0.00312 0.00334 2.64884 R43 2.63622 -0.00054 -0.00019 -0.00047 -0.00066 2.63556 R44 2.03815 0.00427 0.00094 0.00849 0.00943 2.04758 R45 2.63725 -0.00082 -0.00012 -0.00184 -0.00196 2.63529 R46 2.04430 0.00073 -0.00026 0.00617 0.00592 2.05022 R47 2.63759 0.00025 0.00000 0.00082 0.00082 2.63841 R48 2.05521 -0.00100 -0.00023 -0.00267 -0.00289 2.05232 R49 2.63661 -0.00068 -0.00012 -0.00152 -0.00164 2.63497 R50 2.05271 -0.00045 -0.00008 -0.00119 -0.00127 2.05143 R51 2.05518 -0.00110 -0.00015 -0.00332 -0.00347 2.05171 R52 2.65298 -0.00100 -0.00022 -0.00123 -0.00145 2.65153 R53 2.65133 -0.00026 0.00002 -0.00091 -0.00089 2.65044 R54 2.63478 -0.00002 0.00003 -0.00051 -0.00048 2.63430 R55 2.04935 0.00065 0.00008 0.00089 0.00097 2.05033 R56 2.63213 0.00165 0.00020 0.00381 0.00401 2.63613 R57 2.04662 0.00038 -0.00057 0.00492 0.00435 2.05097 R58 2.63734 0.00171 0.00003 0.00415 0.00418 2.64152 R59 2.04912 0.00117 0.00024 0.00313 0.00337 2.05249 R60 2.62767 0.00370 0.00064 0.00758 0.00822 2.63589 R61 2.05139 0.00030 -0.00003 0.00102 0.00099 2.05239 R62 2.05225 -0.00001 -0.00002 0.00012 0.00009 2.05234 R63 2.63735 -0.00130 0.00009 -0.00369 -0.00329 2.63406 R64 2.65693 -0.00054 -0.00034 0.00073 0.00070 2.65763 R65 2.65296 -0.00349 -0.00053 -0.00823 -0.00874 2.64421 R66 2.05285 -0.00377 -0.00080 -0.00755 -0.00834 2.04451 R67 2.65085 -0.00447 -0.00041 -0.01235 -0.01277 2.63808 R68 2.05854 -0.00122 -0.00022 -0.00387 -0.00409 2.05446 R69 2.63867 -0.00259 0.00013 -0.00711 -0.00728 2.63138 R70 2.06048 -0.00224 -0.00040 -0.00651 -0.00692 2.05356 R71 2.64323 -0.00187 -0.00040 -0.00262 -0.00333 2.63990 R72 2.05043 0.00119 0.00039 0.00243 0.00282 2.05325 R73 2.05775 -0.00186 -0.00034 -0.00516 -0.00550 2.05225 A1 1.96272 0.00140 0.00084 -0.00316 -0.00245 1.96028 A2 1.72853 -0.00189 -0.00129 -0.00991 -0.01121 1.71731 A3 1.83522 -0.00062 0.00058 -0.00021 0.00042 1.83564 A4 1.93288 0.00124 0.00373 -0.00885 -0.00514 1.92774 A5 2.11420 -0.00055 -0.00400 0.01784 0.01385 2.12804 A6 1.84768 0.00004 0.00049 -0.00077 -0.00033 1.84735 A7 1.82872 0.00025 -0.00050 -0.00131 -0.00179 1.82693 A8 1.87232 0.00064 0.00044 0.00096 0.00135 1.87368 A9 2.03449 -0.00055 0.00056 0.00608 0.00668 2.04117 A10 1.84495 0.00010 0.00050 -0.00040 0.00010 1.84506 A11 1.92913 0.00038 -0.00067 -0.00566 -0.00636 1.92277 A12 1.94176 -0.00071 -0.00031 -0.00018 -0.00049 1.94126 A13 1.88587 -0.00006 -0.00056 0.00158 0.00101 1.88687 A14 1.93432 -0.00109 0.00004 -0.00328 -0.00326 1.93106 A15 1.99475 0.00121 -0.00019 -0.00197 -0.00210 1.99265 A16 1.84851 0.00028 0.00005 0.00181 0.00187 1.85038 A17 1.87969 -0.00050 -0.00005 -0.00091 -0.00099 1.87870 A18 1.91389 0.00011 0.00070 0.00310 0.00379 1.91768 A19 1.89187 0.00033 0.00012 0.00380 0.00383 1.89570 A20 1.92094 0.00164 0.00069 0.00837 0.00904 1.92998 A21 1.99355 -0.00187 -0.00039 -0.01143 -0.01168 1.98187 A22 1.88297 -0.00059 -0.00019 -0.00229 -0.00249 1.88049 A23 1.90061 0.00065 -0.00012 0.00064 0.00049 1.90110 A24 1.87098 -0.00012 -0.00011 0.00116 0.00104 1.87202 A25 2.00902 0.00389 0.00007 0.02111 0.02099 2.03001 A26 1.82258 -0.00348 -0.00301 0.00325 0.00016 1.82274 A27 1.76773 -0.00146 -0.00054 -0.01730 -0.01768 1.75004 A28 2.15622 0.00028 0.00130 -0.00016 0.00096 2.15719 A29 1.85930 -0.00068 0.00309 -0.02687 -0.02360 1.83570 A30 1.80024 0.00093 -0.00125 0.01446 0.01323 1.81347 A31 1.65098 -0.00431 0.00061 -0.01054 -0.00960 1.64138 A32 1.55419 0.00459 0.00380 -0.00096 0.00173 1.55592 A33 2.55282 0.00299 -0.01126 0.09094 0.07945 2.63226 A34 2.78862 -0.00248 -0.00160 -0.01794 -0.01956 2.76906 A35 1.72968 0.00298 0.00492 -0.03520 -0.02979 1.69989 A36 1.54545 -0.00277 -0.00454 0.02809 0.02211 1.56756 A37 2.13574 0.00037 0.00054 -0.00027 0.00021 2.13595 A38 2.05644 -0.00056 -0.00075 0.00018 -0.00063 2.05581 A39 2.09077 0.00018 0.00020 -0.00027 -0.00010 2.09067 A40 2.09263 0.00012 0.00001 0.00008 0.00010 2.09273 A41 2.09120 0.00022 0.00030 0.00039 0.00069 2.09189 A42 2.09925 -0.00034 -0.00030 -0.00049 -0.00080 2.09846 A43 2.09293 0.00075 -0.00008 0.00270 0.00263 2.09556 A44 2.09115 -0.00071 -0.00021 -0.00275 -0.00297 2.08818 A45 2.09819 -0.00003 0.00027 0.00017 0.00043 2.09863 A46 2.09789 -0.00014 -0.00010 0.00038 0.00027 2.09817 A47 2.08950 -0.00003 0.00028 -0.00116 -0.00088 2.08862 A48 2.09578 0.00017 -0.00018 0.00079 0.00061 2.09639 A49 2.09582 -0.00024 0.00004 -0.00077 -0.00073 2.09509 A50 2.08712 0.00034 0.00011 0.00162 0.00173 2.08885 A51 2.10003 -0.00010 -0.00015 -0.00080 -0.00095 2.09908 A52 2.09621 -0.00067 -0.00006 -0.00205 -0.00212 2.09409 A53 2.09275 0.00056 -0.00015 0.00292 0.00277 2.09552 A54 2.09418 0.00012 0.00021 -0.00084 -0.00063 2.09355 A55 2.13334 0.00156 0.00094 0.00224 0.00317 2.13651 A56 2.07199 -0.00153 -0.00111 -0.00042 -0.00153 2.07045 A57 2.07701 -0.00003 0.00016 -0.00158 -0.00142 2.07558 A58 2.10215 0.00031 0.00009 0.00075 0.00085 2.10299 A59 2.10700 -0.00015 -0.00033 0.00075 0.00041 2.10741 A60 2.07399 -0.00017 0.00024 -0.00148 -0.00124 2.07274 A61 2.09731 0.00053 -0.00003 0.00239 0.00237 2.09967 A62 2.09367 -0.00002 0.00022 -0.00009 0.00012 2.09380 A63 2.09216 -0.00052 -0.00020 -0.00225 -0.00246 2.08971 A64 2.09659 0.00017 -0.00007 0.00109 0.00102 2.09761 A65 2.08912 -0.00022 0.00006 -0.00151 -0.00145 2.08767 A66 2.09747 0.00005 0.00001 0.00042 0.00043 2.09790 A67 2.10372 -0.00071 -0.00024 -0.00174 -0.00198 2.10174 A68 2.08101 0.00028 0.00008 0.00071 0.00079 2.08181 A69 2.09843 0.00043 0.00016 0.00104 0.00120 2.09963 A70 2.08953 -0.00027 0.00008 -0.00089 -0.00081 2.08872 A71 2.09632 0.00010 -0.00013 0.00056 0.00043 2.09675 A72 2.09733 0.00018 0.00005 0.00033 0.00038 2.09772 A73 2.15330 -0.00280 -0.00222 0.00565 0.00340 2.15670 A74 2.05235 0.00215 0.00269 -0.00986 -0.00720 2.04516 A75 2.07717 0.00064 -0.00049 0.00395 0.00345 2.08062 A76 2.10052 0.00013 0.00071 -0.00274 -0.00202 2.09850 A77 2.11519 -0.00125 -0.00084 -0.00211 -0.00295 2.11224 A78 2.06748 0.00112 0.00013 0.00485 0.00497 2.07245 A79 2.10078 -0.00070 0.00008 -0.00186 -0.00177 2.09900 A80 2.08745 0.00063 0.00002 -0.00020 -0.00018 2.08726 A81 2.09441 0.00008 -0.00008 0.00206 0.00197 2.09638 A82 2.09851 -0.00028 -0.00046 0.00039 -0.00007 2.09844 A83 2.08529 0.00036 0.00060 0.00016 0.00076 2.08604 A84 2.09939 -0.00008 -0.00014 -0.00055 -0.00068 2.09871 A85 2.10115 -0.00022 0.00007 -0.00131 -0.00123 2.09992 A86 2.08387 -0.00001 -0.00018 0.00029 0.00010 2.08398 A87 2.09803 0.00023 0.00012 0.00106 0.00118 2.09920 A88 2.08812 0.00044 0.00010 0.00159 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0.01315 -0.90568 D54 0.94702 0.00028 -0.00347 0.02494 0.02155 0.96857 D55 -1.30579 -0.00016 -0.00044 -0.01002 -0.01055 -1.31634 D56 1.11402 0.00034 -0.00148 0.01247 0.01103 1.12506 D57 2.97987 -0.00015 -0.00381 0.02320 0.01943 2.99930 D58 -0.49345 -0.00124 0.00368 0.00228 0.00605 -0.48740 D59 -2.23502 -0.00149 -0.00797 0.04416 0.03640 -2.19862 D60 2.10836 0.00138 -0.00637 0.08250 0.07628 2.18465 D61 -2.75974 -0.00063 0.00711 -0.02946 -0.02243 -2.78216 D62 1.78187 -0.00087 -0.00453 0.01242 0.00793 1.78980 D63 -0.15792 0.00200 -0.00293 0.05076 0.04781 -0.11012 D64 1.45041 -0.00149 0.00500 -0.02475 -0.01986 1.43055 D65 -0.29116 -0.00173 -0.00665 0.01713 0.01049 -0.28067 D66 -2.23096 0.00114 -0.00505 0.05547 0.05037 -2.18059 D67 0.34433 -0.00248 0.00647 -0.10806 -0.10154 0.24279 D68 -2.82643 -0.00286 0.00536 -0.11863 -0.11319 -2.93962 D69 2.68524 -0.00020 0.00435 -0.07141 -0.06715 2.61810 D70 -0.48552 -0.00059 0.00325 -0.08198 -0.07880 -0.56431 D71 -1.49732 -0.00012 0.00835 -0.09521 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-3.09362 D90 0.08421 0.00013 0.00008 0.00728 0.00736 0.09157 D91 0.01582 -0.00028 -0.00078 -0.00786 -0.00864 0.00718 D92 -3.07986 -0.00036 -0.00028 -0.01067 -0.01095 -3.09081 D93 -0.00509 -0.00015 0.00003 -0.00296 -0.00293 -0.00801 D94 3.13206 -0.00009 -0.00026 -0.00191 -0.00217 3.12989 D95 -3.13122 -0.00009 -0.00033 -0.00205 -0.00239 -3.13362 D96 0.00592 -0.00003 -0.00062 -0.00101 -0.00163 0.00429 D97 -0.01477 0.00007 0.00045 0.00327 0.00372 -0.01105 D98 -3.13357 0.00004 0.00033 0.00043 0.00075 -3.13282 D99 3.08072 0.00014 -0.00006 0.00602 0.00595 3.08668 D100 -0.03808 0.00011 -0.00018 0.00317 0.00299 -0.03509 D101 0.00620 -0.00007 -0.00036 -0.00167 -0.00203 0.00417 D102 3.13729 0.00005 -0.00014 0.00140 0.00126 3.13855 D103 -3.13093 -0.00012 -0.00007 -0.00271 -0.00279 -3.13372 D104 0.00016 -0.00000 0.00015 0.00035 0.00050 0.00066 D105 0.00378 0.00010 0.00012 0.00149 0.00161 0.00539 D106 -3.12731 -0.00002 -0.00010 -0.00160 -0.00170 -3.12901 D107 3.12241 0.00014 0.00024 0.00439 0.00463 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3.13646 0.00003 -0.00075 0.00278 0.00202 3.13847 D180 0.00251 0.00002 -0.00016 0.00090 0.00074 0.00325 D181 -2.85528 -0.00311 0.00783 -0.14446 -0.13550 -2.99078 D182 0.26308 -0.00235 0.01164 -0.13225 -0.11965 0.14343 D183 0.05173 0.00024 -0.00150 0.00997 0.00822 0.05995 D184 -3.11310 0.00100 0.00231 0.02218 0.02407 -3.08902 D185 2.89628 0.00270 -0.00527 0.12093 0.11637 3.01265 D186 -0.20876 0.00185 -0.00927 0.10379 0.09501 -0.11375 D187 -0.06434 0.00022 0.00149 0.00509 0.00670 -0.05764 D188 3.11380 -0.00063 -0.00251 -0.01205 -0.01466 3.09914 D189 0.00049 -0.00050 0.00065 -0.01874 -0.01789 -0.01741 D190 3.12070 0.00014 0.00139 0.00412 0.00551 3.12621 D191 -3.11831 -0.00124 -0.00309 -0.03073 -0.03345 3.13143 D192 0.00190 -0.00060 -0.00235 -0.00787 -0.01004 -0.00814 D193 0.02416 -0.00038 -0.00058 -0.01153 -0.01200 0.01216 D194 -3.11487 -0.00037 -0.00138 -0.01157 -0.01299 -3.12786 D195 3.12963 0.00045 0.00337 0.00551 0.00915 3.13878 D196 -0.00940 0.00046 0.00256 0.00547 0.00815 -0.00124 D197 -0.04097 0.00020 0.00027 0.01187 0.01206 -0.02891 D198 3.12295 0.00030 0.00032 0.01229 0.01250 3.13544 D199 3.12216 -0.00045 -0.00048 -0.01114 -0.01151 3.11065 D200 0.00288 -0.00035 -0.00043 -0.01072 -0.01108 -0.00819 D201 0.02845 0.00026 -0.00029 0.00327 0.00285 0.03130 D202 -3.13535 0.00015 -0.00035 0.00278 0.00234 -3.13301 D203 -3.11572 0.00025 0.00052 0.00330 0.00384 -3.11188 D204 0.00367 0.00014 0.00046 0.00281 0.00333 0.00700 Item Value Threshold Converged? Maximum Force 0.007165 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.400736 0.001800 NO RMS Displacement 0.092888 0.001200 NO Predicted change in Energy=-3.329478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.416191 0.356941 -1.020128 2 6 0 -0.718506 0.832830 -2.672077 3 1 0 -0.514592 -0.119768 -3.171912 4 1 0 -1.525411 1.301303 -3.244623 5 6 0 0.541279 1.708729 -2.668702 6 1 0 0.618907 2.197684 -3.646610 7 1 0 0.448512 2.516204 -1.933302 8 6 0 1.845280 0.933615 -2.431167 9 1 0 2.688657 1.589156 -2.665388 10 1 0 1.903262 0.064322 -3.095985 11 15 0 2.031724 0.310592 -0.692310 12 46 0 0.096918 -0.807910 0.264897 13 6 0 -2.748330 -0.753100 -1.602591 14 6 0 -4.078988 -0.336777 -1.703835 15 6 0 -2.391101 -2.049111 -2.003853 16 6 0 -5.046368 -1.212316 -2.200637 17 1 0 -4.358712 0.660682 -1.382107 18 6 0 -3.358194 -2.914518 -2.509344 19 1 0 -1.365172 -2.386738 -1.880010 20 6 0 -4.687985 -2.497808 -2.605247 21 1 0 -6.080853 -0.888623 -2.267422 22 1 0 -3.076415 -3.918687 -2.810306 23 1 0 -5.442842 -3.177690 -2.988610 24 6 0 -2.254574 1.862595 -0.402264 25 6 0 -2.343818 3.039407 -1.161925 26 6 0 -2.787395 1.851018 0.898205 27 6 0 -2.942508 4.182074 -0.629737 28 1 0 -1.942947 3.081238 -2.167376 29 6 0 -3.389123 2.993049 1.421331 30 1 0 -2.726671 0.953769 1.498858 31 6 0 -3.464984 4.162469 0.662965 32 1 0 -2.997784 5.086833 -1.227547 33 1 0 -3.796849 2.965066 2.427323 34 1 0 -3.928430 5.052723 1.077144 35 6 0 3.728637 -0.371798 -0.631708 36 6 0 4.700304 -0.125464 -1.615355 37 6 0 4.070092 -1.140085 0.489865 38 6 0 5.992138 -0.630119 -1.468337 39 1 0 4.465284 0.455364 -2.499351 40 6 0 5.364723 -1.638307 0.632809 41 1 0 3.312401 -1.372807 1.230686 42 6 0 6.328247 -1.384543 -0.342632 43 1 0 6.734608 -0.432037 -2.235789 44 1 0 5.612395 -2.236499 1.504183 45 1 0 7.334084 -1.778239 -0.232706 46 6 0 2.164354 1.910647 0.218087 47 6 0 3.338409 2.678976 0.211512 48 6 0 1.035811 2.399728 0.892139 49 6 0 3.374923 3.914396 0.856240 50 1 0 4.228829 2.306103 -0.283779 51 6 0 1.071333 3.639872 1.529911 52 1 0 0.129252 1.803704 0.921219 53 6 0 2.240369 4.400567 1.512257 54 1 0 4.292320 4.495786 0.848880 55 1 0 0.182685 4.002906 2.037919 56 1 0 2.272950 5.364830 2.010903 57 6 0 -1.387927 -1.217969 1.587504 58 6 0 -2.587537 -1.915976 1.458538 59 6 0 -1.114739 -0.563822 2.802124 60 6 0 -3.528400 -1.900972 2.494141 61 1 0 -2.811354 -2.471611 0.557596 62 6 0 -2.052450 -0.551792 3.836246 63 1 0 -0.170109 -0.045022 2.945178 64 6 0 -3.274977 -1.208324 3.675236 65 1 0 -4.464102 -2.439333 2.369463 66 1 0 -1.827999 -0.030084 4.762525 67 1 0 -4.011377 -1.195497 4.473330 68 35 0 1.237093 -2.938205 0.896878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1094608 0.0739413 0.0618372 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5584.8554031344 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5584.6327881503 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25186 LenP2D= 76685. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.67D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999771 -0.016359 -0.000800 -0.013791 Ang= -2.45 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35215435 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25186 LenP2D= 76685. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000053464 0.000570501 0.000721251 2 6 0.000671153 0.000183141 0.000007180 3 1 -0.000196288 -0.000263817 -0.000142350 4 1 -0.000086685 0.000198770 -0.000092108 5 6 -0.000061502 -0.000376924 -0.000213312 6 1 0.000275776 -0.000064655 0.000052819 7 1 -0.000308145 -0.000164875 0.000344392 8 6 -0.001668455 0.000566692 -0.000182489 9 1 -0.000744155 0.000078774 -0.000033864 10 1 0.000051905 0.000368198 0.000439019 11 15 0.001390181 0.001417072 0.000650681 12 46 0.000499464 -0.000953834 0.005896399 13 6 0.000265798 0.001228426 -0.000502630 14 6 0.000480056 -0.000471720 -0.000461415 15 6 -0.000336916 -0.000393573 -0.000852008 16 6 0.000191614 0.000682273 -0.000281290 17 1 0.000326831 -0.000005293 0.000112314 18 6 -0.000318458 -0.000247891 -0.000310451 19 1 -0.000098619 0.000073137 0.000010261 20 6 0.000383090 -0.000202653 0.000271208 21 1 -0.000041000 -0.000055006 0.000029006 22 1 0.000051732 -0.000053887 0.000012180 23 1 0.000041958 0.000079230 -0.000028055 24 6 -0.000245038 0.000659503 0.000691557 25 6 -0.000531600 0.000046890 -0.000712491 26 6 0.000157236 -0.000725472 0.000453784 27 6 -0.000168580 -0.000155778 0.000318328 28 1 -0.000060929 -0.000161972 0.000225744 29 6 0.000364494 -0.000075708 -0.000742302 30 1 -0.000055500 -0.000941503 -0.000335599 31 6 -0.000085820 0.000172525 -0.000012166 32 1 0.000006914 -0.000033716 0.000017190 33 1 -0.000085470 -0.000016388 0.000102759 34 1 0.000004473 0.000040853 0.000031789 35 6 0.000593281 0.001809706 0.001097159 36 6 0.000627172 -0.000858086 -0.000864561 37 6 -0.000930632 0.000048580 -0.002471175 38 6 -0.000321912 -0.000240121 0.000303375 39 1 0.000648244 0.000547510 0.000279406 40 6 0.000538699 0.000112436 -0.000214750 41 1 -0.001764619 0.000297709 0.000801136 42 6 0.000253086 0.000393955 0.000751993 43 1 -0.000130699 -0.000166273 -0.000048384 44 1 -0.000021418 0.000000158 -0.000010493 45 1 -0.000190426 -0.000006318 -0.000002608 46 6 -0.000145322 -0.000952652 -0.000008952 47 6 0.000426131 -0.000456565 -0.000144859 48 6 0.000371729 -0.000179886 -0.000499608 49 6 0.000320596 0.000035487 -0.000068494 50 1 -0.000036827 -0.000589693 0.000434316 51 6 0.000323195 0.000418715 0.000015692 52 1 -0.001815744 0.000797801 -0.000687254 53 6 -0.000220065 -0.000209488 0.000246561 54 1 0.000154716 0.000213136 -0.000124864 55 1 -0.000167768 0.000051767 0.000064879 56 1 0.000070299 -0.000113013 -0.000061120 57 6 -0.001062370 0.000967357 -0.003801647 58 6 -0.000599882 -0.000366129 0.001323445 59 6 0.000479929 0.000251601 0.000658807 60 6 0.000703681 -0.001001544 0.000365770 61 1 -0.000025366 0.000406900 0.001879655 62 6 0.000642162 -0.000311239 0.000645834 63 1 -0.000054660 0.000142478 0.000438330 64 6 -0.000142687 0.000165868 -0.001726824 65 1 0.000276699 0.000005882 -0.000003168 66 1 -0.000163124 0.000052537 -0.000236278 67 1 0.000230629 -0.000000484 -0.000060415 68 35 0.001117221 -0.002269412 -0.003756238 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896399 RMS 0.000805962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006131194 RMS 0.000892127 Search for a local minimum. Step number 7 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.04D-03 DEPred=-3.33D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.6553D+00 1.4210D+00 Trust test= 9.14D-01 RLast= 4.74D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00414 0.00506 0.00520 0.00606 Eigenvalues --- 0.00717 0.00780 0.00886 0.01105 0.01454 Eigenvalues --- 0.01521 0.01532 0.01548 0.01765 0.01908 Eigenvalues --- 0.01986 0.02017 0.02036 0.02037 0.02043 Eigenvalues --- 0.02065 0.02073 0.02074 0.02076 0.02078 Eigenvalues --- 0.02085 0.02089 0.02092 0.02095 0.02103 Eigenvalues --- 0.02107 0.02110 0.02113 0.02120 0.02123 Eigenvalues --- 0.02124 0.02128 0.02134 0.02137 0.02139 Eigenvalues --- 0.02140 0.02141 0.02143 0.02145 0.02145 Eigenvalues --- 0.02149 0.02152 0.02152 0.02169 0.02170 Eigenvalues --- 0.02176 0.02182 0.02186 0.02204 0.02284 Eigenvalues --- 0.02842 0.03108 0.03728 0.04069 0.04335 Eigenvalues --- 0.04606 0.04834 0.04981 0.05267 0.05902 Eigenvalues --- 0.06822 0.07033 0.07930 0.08428 0.08528 Eigenvalues --- 0.08585 0.09065 0.09284 0.10433 0.11069 Eigenvalues --- 0.12419 0.12784 0.13512 0.14003 0.14978 Eigenvalues --- 0.15791 0.15919 0.15975 0.15985 0.15996 Eigenvalues --- 0.15997 0.15998 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16022 0.16052 Eigenvalues --- 0.16655 0.16967 0.18068 0.19823 0.21264 Eigenvalues --- 0.21731 0.21939 0.21992 0.21999 0.22000 Eigenvalues --- 0.22000 0.22000 0.22003 0.22004 0.22012 Eigenvalues --- 0.22066 0.22534 0.23204 0.23396 0.23478 Eigenvalues --- 0.23482 0.23547 0.23559 0.23906 0.24056 Eigenvalues --- 0.24916 0.25017 0.26676 0.27330 0.27802 Eigenvalues --- 0.29113 0.31265 0.33790 0.33915 0.34022 Eigenvalues --- 0.34147 0.34233 0.34487 0.34758 0.35001 Eigenvalues --- 0.35039 0.35041 0.35091 0.35097 0.35133 Eigenvalues --- 0.35184 0.35240 0.35266 0.35266 0.35278 Eigenvalues --- 0.35280 0.35309 0.35393 0.35426 0.35472 Eigenvalues --- 0.35496 0.35629 0.35696 0.35733 0.35918 Eigenvalues --- 0.36077 0.36216 0.36955 0.40827 0.41352 Eigenvalues --- 0.41479 0.41553 0.41664 0.41732 0.41742 Eigenvalues --- 0.41799 0.42013 0.42466 0.44847 0.44958 Eigenvalues --- 0.45137 0.45209 0.45260 0.45470 0.45561 Eigenvalues --- 0.45682 0.45787 0.45894 0.45991 0.46216 Eigenvalues --- 0.46256 0.46283 0.46373 0.46586 0.46601 Eigenvalues --- 0.46748 0.46894 0.48151 RFO step: Lambda=-3.98825838D-03 EMin= 2.96978671D-03 Quartic linear search produced a step of 0.16179. Iteration 1 RMS(Cart)= 0.09951966 RMS(Int)= 0.00279194 Iteration 2 RMS(Cart)= 0.00511428 RMS(Int)= 0.00032040 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00032032 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50603 -0.00028 0.00088 0.00089 0.00155 3.50758 R2 4.34952 -0.00036 0.00283 0.00748 0.01075 4.36027 R3 3.45673 -0.00009 -0.00014 -0.00024 -0.00037 3.45635 R4 3.45961 -0.00126 0.00028 -0.00477 -0.00450 3.45511 R5 2.06911 0.00017 0.00072 0.00272 0.00344 2.07254 R6 2.06869 0.00001 -0.00046 -0.00136 -0.00181 2.06687 R7 2.89952 0.00008 -0.00038 0.00228 0.00160 2.90112 R8 2.07130 -0.00001 0.00029 0.00091 0.00121 2.07251 R9 2.07133 -0.00034 0.00018 -0.00053 -0.00035 2.07098 R10 2.90160 -0.00034 0.00048 0.00177 0.00166 2.90326 R11 2.06653 0.00065 -0.00081 -0.00069 -0.00150 2.06503 R12 2.07097 0.00000 -0.00045 -0.00139 -0.00185 2.06912 R13 3.50825 0.00028 -0.00168 -0.00078 -0.00252 3.50574 R14 4.59432 0.00287 0.00033 0.01456 0.01525 4.60956 R15 3.45817 -0.00039 -0.00129 -0.00761 -0.00890 3.44927 R16 3.48786 -0.00023 -0.00306 -0.00955 -0.01261 3.47525 R17 3.83675 0.00054 0.00350 0.01466 0.01816 3.85491 R18 4.71961 0.00245 0.00145 0.03461 0.03606 4.75567 R19 2.64172 0.00070 -0.00129 -0.00264 -0.00391 2.63780 R20 2.65119 0.00008 -0.00074 -0.00230 -0.00302 2.64817 R21 2.63832 -0.00017 -0.00026 -0.00112 -0.00138 2.63694 R22 2.04988 -0.00001 0.00061 0.00184 0.00244 2.05232 R23 2.63189 0.00021 -0.00048 -0.00112 -0.00160 2.63029 R24 2.05438 0.00005 0.00043 0.00152 0.00195 2.05633 R25 2.63523 0.00034 0.00048 0.00209 0.00256 2.63779 R26 2.05224 -0.00006 0.00056 0.00165 0.00222 2.05446 R27 2.63966 0.00056 -0.00073 -0.00100 -0.00174 2.63792 R28 2.05132 0.00005 -0.00013 -0.00028 -0.00041 2.05091 R29 2.05191 -0.00002 -0.00045 -0.00145 -0.00190 2.05001 R30 2.65231 -0.00068 -0.00042 -0.00301 -0.00343 2.64888 R31 2.65589 0.00001 -0.00037 -0.00128 -0.00165 2.65425 R32 2.63706 -0.00021 -0.00041 -0.00180 -0.00221 2.63485 R33 2.04700 0.00023 0.00116 0.00429 0.00545 2.05245 R34 2.63207 0.00029 0.00011 0.00097 0.00107 2.63314 R35 2.04364 0.00097 -0.00054 0.00139 0.00086 2.04449 R36 2.63510 0.00053 -0.00004 0.00111 0.00107 2.63617 R37 2.05192 -0.00002 0.00001 0.00000 0.00002 2.05193 R38 2.63779 0.00059 -0.00003 0.00136 0.00133 2.63912 R39 2.05193 -0.00013 -0.00022 -0.00104 -0.00126 2.05068 R40 2.05179 0.00002 -0.00042 -0.00128 -0.00169 2.05010 R41 2.65396 -0.00079 -0.00093 -0.00515 -0.00608 2.64788 R42 2.64884 0.00144 0.00054 0.00530 0.00583 2.65468 R43 2.63556 0.00006 -0.00011 -0.00009 -0.00020 2.63536 R44 2.04758 0.00066 0.00153 0.00641 0.00793 2.05551 R45 2.63529 -0.00024 -0.00032 -0.00162 -0.00194 2.63335 R46 2.05022 -0.00181 0.00096 -0.00073 0.00023 2.05044 R47 2.63841 -0.00062 0.00013 -0.00087 -0.00074 2.63767 R48 2.05232 0.00003 -0.00047 -0.00140 -0.00187 2.05045 R49 2.63497 0.00046 -0.00027 0.00040 0.00014 2.63511 R50 2.05143 0.00002 -0.00021 -0.00063 -0.00083 2.05060 R51 2.05171 0.00017 -0.00056 -0.00139 -0.00195 2.04976 R52 2.65153 -0.00071 -0.00023 -0.00227 -0.00250 2.64903 R53 2.65044 0.00031 -0.00014 -0.00008 -0.00023 2.65021 R54 2.63430 0.00011 -0.00008 0.00008 0.00000 2.63431 R55 2.05033 0.00052 0.00016 0.00209 0.00225 2.05257 R56 2.63613 0.00009 0.00065 0.00225 0.00290 2.63903 R57 2.05097 -0.00193 0.00070 -0.00419 -0.00349 2.04749 R58 2.64152 -0.00050 0.00068 0.00109 0.00177 2.64329 R59 2.05249 -0.00006 0.00055 0.00157 0.00212 2.05461 R60 2.63589 -0.00039 0.00133 0.00330 0.00464 2.64053 R61 2.05239 -0.00014 0.00016 0.00017 0.00033 2.05272 R62 2.05234 -0.00008 0.00001 -0.00016 -0.00015 2.05220 R63 2.63406 0.00002 -0.00053 -0.00107 -0.00148 2.63258 R64 2.65763 -0.00134 0.00011 -0.00224 -0.00199 2.65564 R65 2.64421 0.00081 -0.00141 -0.00329 -0.00470 2.63952 R66 2.04451 0.00137 -0.00135 -0.00069 -0.00204 2.04247 R67 2.63808 0.00086 -0.00207 -0.00467 -0.00674 2.63134 R68 2.05446 0.00006 -0.00066 -0.00213 -0.00279 2.05167 R69 2.63138 0.00140 -0.00118 -0.00031 -0.00162 2.62977 R70 2.05356 0.00025 -0.00112 -0.00288 -0.00400 2.04957 R71 2.63990 0.00074 -0.00054 -0.00031 -0.00098 2.63891 R72 2.05325 0.00028 0.00046 0.00214 0.00259 2.05584 R73 2.05225 0.00019 -0.00089 -0.00233 -0.00322 2.04903 A1 1.96028 0.00059 -0.00040 0.00282 0.00305 1.96332 A2 1.71731 0.00105 -0.00181 0.02074 0.01888 1.73619 A3 1.83564 0.00050 0.00007 0.00512 0.00482 1.84046 A4 1.92774 -0.00048 -0.00083 -0.00244 -0.00370 1.92404 A5 2.12804 -0.00113 0.00224 -0.01039 -0.00827 2.11977 A6 1.84735 -0.00008 -0.00005 -0.00958 -0.00959 1.83777 A7 1.82693 -0.00011 -0.00029 0.00040 0.00012 1.82705 A8 1.87368 0.00027 0.00022 0.00212 0.00252 1.87620 A9 2.04117 -0.00028 0.00108 -0.00282 -0.00203 2.03914 A10 1.84506 0.00011 0.00002 0.00370 0.00367 1.84873 A11 1.92277 0.00027 -0.00103 0.00019 -0.00058 1.92219 A12 1.94126 -0.00022 -0.00008 -0.00272 -0.00290 1.93836 A13 1.88687 -0.00042 0.00016 -0.00263 -0.00242 1.88445 A14 1.93106 -0.00016 -0.00053 -0.00108 -0.00151 1.92956 A15 1.99265 0.00105 -0.00034 0.00601 0.00542 1.99807 A16 1.85038 0.00014 0.00030 -0.00042 -0.00016 1.85022 A17 1.87870 -0.00001 -0.00016 -0.00076 -0.00076 1.87794 A18 1.91768 -0.00066 0.00061 -0.00159 -0.00098 1.91670 A19 1.89570 0.00027 0.00062 0.00579 0.00646 1.90217 A20 1.92998 0.00000 0.00146 -0.00317 -0.00172 1.92826 A21 1.98187 -0.00056 -0.00189 -0.00018 -0.00214 1.97974 A22 1.88049 -0.00016 -0.00040 -0.00355 -0.00396 1.87652 A23 1.90110 -0.00002 0.00008 -0.00050 -0.00043 1.90067 A24 1.87202 0.00049 0.00017 0.00131 0.00153 1.87355 A25 2.03001 -0.00009 0.00340 0.01125 0.01512 2.04513 A26 1.82274 -0.00206 0.00003 -0.02037 -0.02079 1.80194 A27 1.75004 0.00014 -0.00286 -0.00135 -0.00442 1.74563 A28 2.15719 0.00257 0.00016 0.00503 0.00508 2.16227 A29 1.83570 0.00135 -0.00382 0.01678 0.01287 1.84857 A30 1.81347 -0.00250 0.00214 -0.01348 -0.01134 1.80213 A31 1.64138 -0.00065 -0.00155 -0.00790 -0.01033 1.63105 A32 1.55592 0.00008 0.00028 -0.01029 -0.00886 1.54707 A33 2.63226 0.00109 0.01285 0.07212 0.08473 2.71699 A34 2.76906 0.00145 -0.00317 0.00981 0.00642 2.77548 A35 1.69989 0.00162 -0.00482 0.00725 -0.00056 1.69932 A36 1.56756 -0.00227 0.00358 -0.02157 -0.01490 1.55265 A37 2.13595 0.00086 0.00003 0.00423 0.00417 2.14012 A38 2.05581 -0.00081 -0.00010 -0.00304 -0.00323 2.05258 A39 2.09067 -0.00003 -0.00002 -0.00029 -0.00036 2.09031 A40 2.09273 0.00017 0.00002 0.00076 0.00080 2.09353 A41 2.09189 0.00027 0.00011 0.00208 0.00219 2.09408 A42 2.09846 -0.00044 -0.00013 -0.00282 -0.00296 2.09549 A43 2.09556 -0.00008 0.00043 0.00109 0.00154 2.09709 A44 2.08818 -0.00005 -0.00048 -0.00201 -0.00250 2.08567 A45 2.09863 0.00014 0.00007 0.00088 0.00094 2.09957 A46 2.09817 -0.00010 0.00004 -0.00033 -0.00029 2.09788 A47 2.08862 0.00009 -0.00014 -0.00014 -0.00028 2.08834 A48 2.09639 0.00001 0.00010 0.00046 0.00056 2.09695 A49 2.09509 0.00007 -0.00012 -0.00007 -0.00019 2.09490 A50 2.08885 0.00002 0.00028 0.00110 0.00138 2.09023 A51 2.09908 -0.00009 -0.00015 -0.00100 -0.00116 2.09792 A52 2.09409 -0.00002 -0.00034 -0.00114 -0.00149 2.09260 A53 2.09552 -0.00009 0.00045 0.00101 0.00146 2.09698 A54 2.09355 0.00010 -0.00010 0.00011 0.00001 2.09356 A55 2.13651 0.00145 0.00051 0.00852 0.00903 2.14554 A56 2.07045 -0.00237 -0.00025 -0.01147 -0.01172 2.05874 A57 2.07558 0.00091 -0.00023 0.00282 0.00259 2.07817 A58 2.10299 -0.00037 0.00014 -0.00165 -0.00151 2.10148 A59 2.10741 0.00002 0.00007 0.00015 0.00022 2.10763 A60 2.07274 0.00035 -0.00020 0.00150 0.00130 2.07404 A61 2.09967 -0.00033 0.00038 0.00001 0.00040 2.10007 A62 2.09380 -0.00007 0.00002 -0.00109 -0.00107 2.09273 A63 2.08971 0.00039 -0.00040 0.00108 0.00068 2.09038 A64 2.09761 0.00001 0.00017 0.00067 0.00083 2.09844 A65 2.08767 -0.00004 -0.00023 -0.00104 -0.00127 2.08640 A66 2.09790 0.00003 0.00007 0.00037 0.00044 2.09834 A67 2.10174 -0.00042 -0.00032 -0.00265 -0.00297 2.09877 A68 2.08181 0.00019 0.00013 0.00120 0.00132 2.08313 A69 2.09963 0.00023 0.00019 0.00146 0.00165 2.10128 A70 2.08872 0.00019 -0.00013 0.00080 0.00067 2.08939 A71 2.09675 -0.00015 0.00007 -0.00071 -0.00064 2.09611 A72 2.09772 -0.00004 0.00006 -0.00010 -0.00004 2.09768 A73 2.15670 -0.00361 0.00055 -0.00709 -0.00655 2.15015 A74 2.04516 0.00408 -0.00116 0.00582 0.00465 2.04980 A75 2.08062 -0.00048 0.00056 0.00103 0.00157 2.08219 A76 2.09850 0.00087 -0.00033 0.00147 0.00113 2.09963 A77 2.11224 -0.00104 -0.00048 -0.00656 -0.00705 2.10519 A78 2.07245 0.00018 0.00080 0.00508 0.00588 2.07833 A79 2.09900 -0.00032 -0.00029 -0.00222 -0.00250 2.09650 A80 2.08726 0.00071 -0.00003 0.00312 0.00309 2.09035 A81 2.09638 -0.00038 0.00032 -0.00086 -0.00054 2.09584 A82 2.09844 -0.00041 -0.00001 -0.00191 -0.00193 2.09650 A83 2.08604 0.00042 0.00012 0.00265 0.00277 2.08881 A84 2.09871 -0.00002 -0.00011 -0.00073 -0.00084 2.09787 A85 2.09992 0.00019 -0.00020 -0.00014 -0.00034 2.09959 A86 2.08398 -0.00008 0.00002 0.00017 0.00019 2.08416 A87 2.09920 -0.00010 0.00019 -0.00001 0.00018 2.09938 A88 2.08981 0.00016 0.00027 0.00185 0.00212 2.09193 A89 2.09508 -0.00012 0.00014 -0.00024 -0.00009 2.09499 A90 2.09827 -0.00004 -0.00042 -0.00159 -0.00201 2.09626 A91 2.13237 -0.00339 -0.00021 -0.01521 -0.01543 2.11695 A92 2.07320 0.00382 -0.00130 0.01285 0.01155 2.08475 A93 2.07667 -0.00043 0.00148 0.00258 0.00405 2.08073 A94 2.10022 0.00026 -0.00052 -0.00039 -0.00092 2.09930 A95 2.09514 -0.00067 0.00022 -0.00315 -0.00293 2.09221 A96 2.08771 0.00041 0.00029 0.00362 0.00391 2.09162 A97 2.10509 0.00022 -0.00078 -0.00111 -0.00190 2.10319 A98 2.08688 0.00035 0.00039 0.00341 0.00380 2.09068 A99 2.09120 -0.00058 0.00040 -0.00232 -0.00193 2.08927 A100 2.09906 0.00007 -0.00011 -0.00032 -0.00043 2.09862 A101 2.08676 0.00025 0.00005 0.00175 0.00180 2.08856 A102 2.09736 -0.00032 0.00006 -0.00142 -0.00136 2.09600 A103 2.09483 -0.00013 -0.00033 -0.00155 -0.00189 2.09294 A104 2.08309 0.00020 0.00018 0.00140 0.00158 2.08466 A105 2.10526 -0.00007 0.00015 0.00015 0.00030 2.10557 A106 2.09038 -0.00000 0.00028 0.00064 0.00092 2.09129 A107 2.09431 0.00008 -0.00012 0.00018 0.00005 2.09437 A108 2.09848 -0.00008 -0.00015 -0.00084 -0.00100 2.09748 A109 2.30537 -0.00613 -0.00073 -0.02847 -0.03044 2.27493 A110 1.90351 0.00499 0.00482 0.03240 0.03602 1.93952 A111 2.07146 0.00114 -0.00155 -0.00066 -0.00281 2.06865 A112 2.09999 0.00005 0.00131 0.00441 0.00596 2.10595 A113 2.10862 -0.00096 -0.00055 -0.00804 -0.00873 2.09988 A114 2.07455 0.00090 -0.00072 0.00366 0.00280 2.07736 A115 2.10982 -0.00080 0.00051 -0.00223 -0.00152 2.10830 A116 2.09947 0.00001 0.00018 -0.00039 -0.00044 2.09904 A117 2.07379 0.00080 -0.00062 0.00287 0.00203 2.07582 A118 2.10682 -0.00064 -0.00043 -0.00306 -0.00351 2.10330 A119 2.08145 0.00038 0.00015 0.00163 0.00174 2.08319 A120 2.09492 0.00026 0.00032 0.00142 0.00171 2.09663 A121 2.09255 0.00065 0.00038 0.00449 0.00487 2.09742 A122 2.09081 -0.00038 -0.00056 -0.00385 -0.00441 2.08640 A123 2.09983 -0.00027 0.00018 -0.00064 -0.00047 2.09936 A124 2.08381 -0.00037 -0.00019 -0.00153 -0.00187 2.08194 A125 2.10111 0.00005 -0.00038 -0.00150 -0.00183 2.09928 A126 2.09804 0.00032 0.00057 0.00325 0.00387 2.10191 D1 1.10234 0.00007 -0.00099 -0.01238 -0.01351 1.08883 D2 3.05771 0.00025 -0.00100 -0.00717 -0.00828 3.04942 D3 -1.03052 -0.00002 -0.00012 -0.01116 -0.01158 -1.04211 D4 -0.92668 -0.00016 0.00109 -0.02163 -0.02060 -0.94728 D5 1.02868 0.00003 0.00107 -0.01642 -0.01537 1.01330 D6 -3.05955 -0.00024 0.00196 -0.02041 -0.01867 -3.07822 D7 -2.82955 -0.00055 0.00175 -0.01971 -0.01809 -2.84764 D8 -0.87418 -0.00037 0.00173 -0.01450 -0.01287 -0.88705 D9 1.32077 -0.00064 0.00261 -0.01849 -0.01616 1.30461 D10 0.53339 0.00087 -0.00200 0.00373 0.00180 0.53519 D11 -2.97693 0.00226 -0.00541 0.01092 0.00590 -2.97103 D12 -1.43942 -0.00234 0.00062 -0.05717 -0.05751 -1.49693 D13 2.43150 0.00217 -0.00489 0.02887 0.02415 2.45565 D14 -1.07883 0.00356 -0.00829 0.03606 0.02825 -1.05058 D15 0.45868 -0.00103 -0.00226 -0.03203 -0.03516 0.42352 D16 -1.66740 0.00056 -0.00382 0.00291 -0.00081 -1.66821 D17 1.10546 0.00195 -0.00722 0.01010 0.00329 1.10875 D18 2.64298 -0.00265 -0.00119 -0.05800 -0.06012 2.58285 D19 -1.73781 -0.00003 -0.00868 -0.01160 -0.01992 -1.75773 D20 1.36186 0.00059 -0.01173 0.01315 0.00180 1.36366 D21 2.49131 -0.00104 -0.00700 -0.02424 -0.03148 2.45983 D22 -0.69220 -0.00042 -0.01005 0.00051 -0.00977 -0.70197 D23 0.15547 0.00086 -0.00926 -0.00129 -0.01069 0.14478 D24 -3.02804 0.00147 -0.01231 0.02346 0.01102 -3.01702 D25 0.05841 -0.00019 -0.00928 -0.05395 -0.06344 -0.00503 D26 -3.04451 -0.00007 -0.01027 -0.05013 -0.06061 -3.10512 D27 2.31405 0.00021 -0.00790 -0.05350 -0.06119 2.25286 D28 -0.78887 0.00033 -0.00888 -0.04968 -0.05835 -0.84722 D29 -1.74880 -0.00149 -0.00730 -0.07518 -0.08248 -1.83128 D30 1.43146 -0.00137 -0.00828 -0.07137 -0.07964 1.35182 D31 -2.78712 0.00005 0.00134 0.00326 0.00456 -2.78255 D32 -0.76800 -0.00010 0.00151 0.00066 0.00217 -0.76583 D33 1.40597 -0.00031 0.00164 0.00227 0.00381 1.40978 D34 1.41377 0.00019 0.00177 0.00457 0.00629 1.42006 D35 -2.85030 0.00003 0.00194 0.00196 0.00390 -2.84641 D36 -0.67633 -0.00018 0.00207 0.00357 0.00553 -0.67080 D37 -0.62622 0.00002 0.00244 0.00154 0.00388 -0.62234 D38 1.39289 -0.00014 0.00261 -0.00106 0.00149 1.39438 D39 -2.71632 -0.00034 0.00274 0.00054 0.00313 -2.71319 D40 2.92412 0.00023 0.00175 0.01358 0.01534 2.93946 D41 0.86405 0.00026 0.00103 0.01624 0.01726 0.88131 D42 -1.24122 0.00002 0.00105 0.01697 0.01801 -1.22321 D43 0.82944 0.00010 0.00187 0.01367 0.01554 0.84497 D44 -1.23064 0.00013 0.00115 0.01633 0.01746 -1.21318 D45 2.94728 -0.00010 0.00117 0.01706 0.01821 2.96550 D46 -1.17798 0.00028 0.00128 0.01540 0.01665 -1.16133 D47 3.04514 0.00031 0.00056 0.01806 0.01857 3.06371 D48 0.93987 0.00008 0.00058 0.01879 0.01932 0.95919 D49 0.82129 0.00021 -0.00095 -0.02015 -0.02107 0.80022 D50 -3.02050 0.00174 0.00254 -0.02342 -0.02102 -3.04152 D51 -1.14626 -0.00143 0.00390 -0.04376 -0.03989 -1.18615 D52 2.93612 0.00017 -0.00136 -0.01323 -0.01454 2.92158 D53 -0.90568 0.00170 0.00213 -0.01650 -0.01449 -0.92017 D54 0.96857 -0.00148 0.00349 -0.03684 -0.03336 0.93521 D55 -1.31634 0.00023 -0.00171 -0.01695 -0.01860 -1.33494 D56 1.12506 0.00176 0.00179 -0.02023 -0.01855 1.10650 D57 2.99930 -0.00142 0.00314 -0.04057 -0.03742 2.96188 D58 -0.48740 -0.00092 0.00098 0.00777 0.00898 -0.47841 D59 -2.19862 -0.00008 0.00589 0.05266 0.05833 -2.14029 D60 2.18465 0.00066 0.01234 0.08596 0.09741 2.28206 D61 -2.78216 -0.00044 -0.00363 0.02188 0.01865 -2.76351 D62 1.78980 0.00040 0.00128 0.06676 0.06800 1.85780 D63 -0.11012 0.00113 0.00773 0.10006 0.10708 -0.00304 D64 1.43055 0.00005 -0.00321 0.02186 0.01911 1.44966 D65 -0.28067 0.00088 0.00170 0.06674 0.06846 -0.21221 D66 -2.18059 0.00162 0.00815 0.10005 0.10754 -2.07305 D67 0.24279 -0.00167 -0.01643 -0.10793 -0.12439 0.11840 D68 -2.93962 -0.00199 -0.01831 -0.11470 -0.13304 -3.07266 D69 2.61810 -0.00161 -0.01086 -0.10953 -0.12028 2.49782 D70 -0.56431 -0.00193 -0.01275 -0.11630 -0.12893 -0.69324 D71 -1.58418 -0.00032 -0.01405 -0.09542 -0.10957 -1.69375 D72 1.51660 -0.00064 -0.01594 -0.10219 -0.11822 1.39837 D73 -1.32945 0.00142 0.00236 0.06769 0.07037 -1.25908 D74 1.76503 0.00153 0.00157 0.07329 0.07517 1.84020 D75 2.84089 0.00096 0.00136 0.04958 0.05066 2.89156 D76 -0.34781 0.00106 0.00056 0.05518 0.05546 -0.29235 D77 0.55217 -0.00140 0.00209 0.04193 0.04398 0.59615 D78 -2.63653 -0.00130 0.00129 0.04753 0.04878 -2.58775 D79 1.07344 0.00082 0.01646 0.07111 0.08779 1.16123 D80 -1.98384 0.00065 -0.00454 0.02192 0.01748 -1.96636 D81 2.80060 -0.00022 0.01138 0.02636 0.03798 2.83858 D82 -0.25668 -0.00039 -0.00962 -0.02284 -0.03232 -0.28900 D83 -1.55913 -0.00035 0.00380 -0.00218 0.00133 -1.55780 D84 1.66678 -0.00052 -0.01721 -0.05137 -0.06898 1.59780 D85 3.10120 0.00039 -0.00177 0.01626 0.01453 3.11573 D86 -0.05632 0.00042 -0.00186 0.01796 0.01614 -0.04018 D87 0.00234 -0.00022 0.00133 -0.00890 -0.00757 -0.00523 D88 3.12800 -0.00019 0.00125 -0.00720 -0.00596 3.12204 D89 -3.09362 -0.00047 0.00156 -0.01887 -0.01726 -3.11089 D90 0.09157 -0.00041 0.00119 -0.01794 -0.01671 0.07486 D91 0.00718 0.00014 -0.00140 0.00532 0.00392 0.01110 D92 -3.09081 0.00021 -0.00177 0.00626 0.00447 -3.08634 D93 -0.00801 0.00013 -0.00047 0.00565 0.00519 -0.00283 D94 3.12989 0.00008 -0.00035 0.00336 0.00301 3.13290 D95 -3.13362 0.00009 -0.00039 0.00390 0.00353 -3.13009 D96 0.00429 0.00004 -0.00026 0.00161 0.00135 0.00564 D97 -0.01105 0.00003 0.00060 0.00156 0.00217 -0.00888 D98 -3.13282 0.00000 0.00012 -0.00050 -0.00038 -3.13320 D99 3.08668 -0.00004 0.00096 0.00054 0.00152 3.08820 D100 -0.03509 -0.00007 0.00048 -0.00152 -0.00103 -0.03611 D101 0.00417 0.00004 -0.00033 0.00124 0.00091 0.00507 D102 3.13855 -0.00005 0.00020 -0.00177 -0.00157 3.13698 D103 -3.13372 0.00009 -0.00045 0.00354 0.00309 -3.13063 D104 0.00066 0.00000 0.00008 0.00053 0.00062 0.00128 D105 0.00539 -0.00012 0.00026 -0.00485 -0.00459 0.00079 D106 -3.12901 -0.00003 -0.00027 -0.00185 -0.00213 -3.13113 D107 3.12704 -0.00009 0.00075 -0.00276 -0.00200 3.12503 D108 -0.00736 -0.00000 0.00021 0.00025 0.00047 -0.00689 D109 -3.09395 0.00017 -0.00104 0.00413 0.00311 -3.09084 D110 0.03861 0.00016 -0.00071 0.00406 0.00336 0.04197 D111 0.00886 -0.00002 -0.00006 -0.00000 -0.00006 0.00880 D112 3.14142 -0.00003 0.00027 -0.00007 0.00019 -3.14157 D113 3.10056 -0.00008 0.00084 -0.00360 -0.00275 3.09781 D114 -0.03585 -0.00006 0.00006 -0.00377 -0.00371 -0.03956 D115 -0.00374 0.00002 -0.00013 -0.00006 -0.00018 -0.00392 D116 -3.14015 0.00004 -0.00091 -0.00023 -0.00115 -3.14129 D117 -0.00573 0.00002 0.00001 0.00006 0.00007 -0.00566 D118 3.13429 0.00000 0.00034 0.00077 0.00112 3.13541 D119 -3.13847 0.00004 -0.00032 0.00014 -0.00017 -3.13864 D120 0.00155 0.00002 0.00002 0.00085 0.00087 0.00243 D121 -0.00456 -0.00002 0.00037 0.00006 0.00043 -0.00413 D122 3.13974 0.00002 -0.00011 0.00096 0.00085 3.14059 D123 3.13186 -0.00005 0.00115 0.00023 0.00138 3.13325 D124 -0.00702 0.00000 0.00067 0.00113 0.00180 -0.00522 D125 -0.00263 -0.00002 0.00023 -0.00006 0.00017 -0.00246 D126 3.13895 -0.00001 0.00009 0.00005 0.00014 3.13909 D127 3.14054 -0.00001 -0.00011 -0.00077 -0.00088 3.13966 D128 -0.00107 0.00000 -0.00024 -0.00066 -0.00091 -0.00197 D129 0.00777 0.00002 -0.00042 -0.00001 -0.00043 0.00734 D130 -3.13381 0.00001 -0.00028 -0.00011 -0.00040 -3.13421 D131 -3.13656 -0.00002 0.00007 -0.00092 -0.00085 -3.13741 D132 0.00505 -0.00003 0.00020 -0.00103 -0.00082 0.00422 D133 3.08936 0.00016 -0.00120 0.00364 0.00246 3.09183 D134 -0.05344 -0.00007 -0.00157 -0.00350 -0.00503 -0.05847 D135 -0.01063 0.00039 0.00075 0.01045 0.01120 0.00057 D136 3.12976 0.00016 0.00038 0.00331 0.00371 3.13346 D137 -3.08855 0.00007 0.00114 -0.00068 0.00050 -3.08805 D138 0.08815 -0.00007 0.00103 -0.00181 -0.00075 0.08740 D139 0.01408 -0.00032 -0.00065 -0.00735 -0.00800 0.00607 D140 -3.09240 -0.00046 -0.00076 -0.00848 -0.00925 -3.10166 D141 0.00075 -0.00020 -0.00063 -0.00747 -0.00809 -0.00734 D142 -3.14089 -0.00017 -0.00030 -0.00549 -0.00580 3.13650 D143 -3.13966 0.00003 -0.00026 -0.00048 -0.00070 -3.14037 D144 0.00189 0.00005 0.00007 0.00150 0.00159 0.00348 D145 -0.00768 0.00006 0.00044 0.00125 0.00169 -0.00599 D146 -3.13550 0.00001 -0.00018 -0.00024 -0.00043 -3.13593 D147 3.09862 0.00022 0.00054 0.00246 0.00301 3.10163 D148 -0.02921 0.00017 -0.00008 0.00097 0.00090 -0.02831 D149 0.00579 -0.00006 0.00040 0.00127 0.00167 0.00746 D150 3.13860 0.00009 0.00047 0.00400 0.00446 -3.14012 D151 -3.13576 -0.00009 0.00007 -0.00072 -0.00064 -3.13640 D152 -0.00295 0.00006 0.00014 0.00201 0.00216 -0.00079 D153 -0.00234 0.00013 -0.00030 0.00186 0.00154 -0.00079 D154 -3.13513 -0.00001 -0.00038 -0.00088 -0.00126 -3.13639 D155 3.12537 0.00018 0.00033 0.00336 0.00368 3.12905 D156 -0.00742 0.00003 0.00025 0.00062 0.00087 -0.00655 D157 3.08462 -0.00004 0.00044 -0.00342 -0.00302 3.08160 D158 -0.07347 0.00011 -0.00023 0.00267 0.00241 -0.07106 D159 -0.00977 -0.00025 0.00130 -0.00930 -0.00800 -0.01777 D160 3.11533 -0.00010 0.00063 -0.00320 -0.00258 3.11275 D161 -3.07932 0.00025 -0.00028 0.00639 0.00607 -3.07325 D162 0.06820 0.00039 -0.00102 0.01098 0.00993 0.07814 D163 0.01669 0.00027 -0.00109 0.01130 0.01023 0.02691 D164 -3.11897 0.00040 -0.00182 0.01589 0.01409 -3.10488 D165 -0.00306 0.00010 -0.00077 0.00227 0.00149 -0.00157 D166 3.13457 0.00010 -0.00041 0.00429 0.00388 3.13845 D167 -3.12823 -0.00004 -0.00010 -0.00374 -0.00387 -3.13210 D168 0.00939 -0.00003 0.00026 -0.00172 -0.00147 0.00792 D169 -0.01074 -0.00013 0.00034 -0.00624 -0.00590 -0.01664 D170 3.13166 -0.00004 0.00025 -0.00188 -0.00162 3.13005 D171 3.12491 -0.00026 0.00108 -0.01082 -0.00974 3.11517 D172 -0.01588 -0.00017 0.00099 -0.00646 -0.00546 -0.02134 D173 0.00917 0.00004 -0.00002 0.00290 0.00288 0.01205 D174 -3.13877 -0.00005 0.00019 -0.00129 -0.00110 -3.13987 D175 -3.12843 0.00004 -0.00038 0.00086 0.00047 -3.12796 D176 0.00681 -0.00006 -0.00017 -0.00333 -0.00351 0.00330 D177 -0.00230 -0.00003 0.00024 -0.00092 -0.00067 -0.00297 D178 -3.13752 0.00007 0.00003 0.00328 0.00331 -3.13422 D179 3.13847 -0.00012 0.00033 -0.00534 -0.00500 3.13347 D180 0.00325 -0.00002 0.00012 -0.00114 -0.00102 0.00223 D181 -2.99078 -0.00081 -0.02192 -0.07270 -0.09333 -3.08411 D182 0.14343 -0.00083 -0.01936 -0.06934 -0.08769 0.05574 D183 0.05995 -0.00053 0.00133 -0.01861 -0.01734 0.04261 D184 -3.08902 -0.00055 0.00389 -0.01525 -0.01170 -3.10073 D185 3.01265 0.00023 0.01883 0.06300 0.08325 3.09590 D186 -0.11375 0.00006 0.01537 0.04385 0.06042 -0.05333 D187 -0.05764 0.00053 0.00108 0.02324 0.02410 -0.03354 D188 3.09914 0.00036 -0.00237 0.00408 0.00127 3.10041 D189 -0.01741 0.00020 -0.00289 -0.00059 -0.00328 -0.02068 D190 3.12621 0.00010 0.00089 0.00578 0.00665 3.13286 D191 3.13143 0.00023 -0.00541 -0.00383 -0.00879 3.12263 D192 -0.00814 0.00013 -0.00162 0.00254 0.00113 -0.00701 D193 0.01216 -0.00015 -0.00194 -0.00822 -0.00990 0.00225 D194 -3.12786 -0.00020 -0.00210 -0.01446 -0.01655 3.13878 D195 3.13878 0.00001 0.00148 0.01063 0.01261 -3.13180 D196 -0.00124 -0.00004 0.00132 0.00439 0.00597 0.00473 D197 -0.02891 0.00025 0.00195 0.01581 0.01760 -0.01130 D198 3.13544 -0.00004 0.00202 0.00455 0.00646 -3.14128 D199 3.11065 0.00035 -0.00186 0.00939 0.00760 3.11824 D200 -0.00819 0.00006 -0.00179 -0.00187 -0.00354 -0.01173 D201 0.03130 -0.00026 0.00046 -0.01130 -0.01096 0.02033 D202 -3.13301 0.00003 0.00038 -0.00013 0.00012 -3.13289 D203 -3.11188 -0.00020 0.00062 -0.00504 -0.00428 -3.11615 D204 0.00700 0.00008 0.00054 0.00613 0.00681 0.01381 Item Value Threshold Converged? Maximum Force 0.006131 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.444033 0.001800 NO RMS Displacement 0.100025 0.001200 NO Predicted change in Energy=-2.480743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.401002 0.442138 -1.044376 2 6 0 -0.670524 0.966772 -2.668070 3 1 0 -0.474268 0.028378 -3.200750 4 1 0 -1.457050 1.474201 -3.233899 5 6 0 0.605272 1.818802 -2.611016 6 1 0 0.702878 2.346398 -3.567532 7 1 0 0.514423 2.596837 -1.844573 8 6 0 1.896863 1.017068 -2.388863 9 1 0 2.755298 1.669102 -2.567973 10 1 0 1.959554 0.186869 -3.099997 11 15 0 2.034307 0.297128 -0.684633 12 46 0 0.062230 -0.822126 0.214389 13 6 0 -2.774333 -0.600300 -1.654798 14 6 0 -4.093515 -0.147885 -1.714111 15 6 0 -2.461477 -1.892598 -2.097367 16 6 0 -5.093405 -0.980161 -2.218794 17 1 0 -4.342956 0.846323 -1.355200 18 6 0 -3.459750 -2.718021 -2.606762 19 1 0 -1.441592 -2.259635 -2.001348 20 6 0 -4.778212 -2.263586 -2.668115 21 1 0 -6.120573 -0.625843 -2.255239 22 1 0 -3.211712 -3.720514 -2.940456 23 1 0 -5.556903 -2.911477 -3.056333 24 6 0 -2.198325 1.939526 -0.362443 25 6 0 -2.187015 3.176352 -1.021970 26 6 0 -2.803689 1.845594 0.901486 27 6 0 -2.759661 4.299222 -0.425883 28 1 0 -1.726497 3.280058 -2.000131 29 6 0 -3.379867 2.969091 1.490835 30 1 0 -2.819867 0.897655 1.422693 31 6 0 -3.355872 4.199911 0.831374 32 1 0 -2.737908 5.251675 -0.946840 33 1 0 -3.844162 2.878431 2.467467 34 1 0 -3.798725 5.075483 1.294178 35 6 0 3.710188 -0.425954 -0.670060 36 6 0 4.628859 -0.254286 -1.714057 37 6 0 4.098734 -1.136693 0.477689 38 6 0 5.914843 -0.784439 -1.613960 39 1 0 4.348390 0.285817 -2.615603 40 6 0 5.387741 -1.657150 0.574936 41 1 0 3.382177 -1.306249 1.274638 42 6 0 6.297340 -1.482685 -0.467492 43 1 0 6.616629 -0.649586 -2.430444 44 1 0 5.674017 -2.208817 1.464442 45 1 0 7.298366 -1.893268 -0.390560 46 6 0 2.231585 1.838524 0.298820 47 6 0 3.420772 2.579736 0.260070 48 6 0 1.155314 2.310633 1.064047 49 6 0 3.522477 3.782413 0.957566 50 1 0 4.270162 2.210540 -0.307389 51 6 0 1.253110 3.520783 1.754138 52 1 0 0.243969 1.728151 1.128083 53 6 0 2.437645 4.259999 1.700264 54 1 0 4.450551 4.347746 0.922948 55 1 0 0.405068 3.875441 2.332917 56 1 0 2.520681 5.198206 2.240834 57 6 0 -1.473979 -1.242780 1.488922 58 6 0 -2.637713 -1.981205 1.285994 59 6 0 -1.265936 -0.650036 2.746001 60 6 0 -3.599551 -2.086063 2.293390 61 1 0 -2.809329 -2.480823 0.343064 62 6 0 -2.219619 -0.763339 3.754247 63 1 0 -0.351388 -0.100670 2.947336 64 6 0 -3.400030 -1.474077 3.527187 65 1 0 -4.501548 -2.659645 2.109739 66 1 0 -2.036327 -0.298566 4.720645 67 1 0 -4.149059 -1.558140 4.306672 68 35 0 1.205312 -2.933551 0.968360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1098332 0.0732578 0.0616041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5575.9885329955 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5575.7665175521 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25162 LenP2D= 76551. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.68D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999742 -0.019634 0.001582 0.011343 Ang= -2.60 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35469403 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25162 LenP2D= 76551. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001111040 -0.000493756 -0.000163698 2 6 0.000602823 -0.001445131 -0.000111817 3 1 -0.000003292 0.000739671 -0.000487305 4 1 0.000582667 0.000727199 -0.000030241 5 6 -0.000955051 -0.000175097 0.000413479 6 1 0.000318735 -0.000095601 -0.000334872 7 1 -0.000853435 -0.000286690 0.000156531 8 6 0.001841923 0.000936879 -0.000320475 9 1 -0.000823862 0.000890176 -0.000257163 10 1 0.000636827 -0.000176789 0.000863170 11 15 0.002419849 -0.001261014 0.001693631 12 46 0.001041123 0.000558314 0.003151043 13 6 -0.001845051 0.001100005 -0.000438930 14 6 0.001737911 0.001769742 -0.000492411 15 6 -0.001715003 -0.001225016 0.000204138 16 6 0.001317461 -0.000404824 0.000071075 17 1 0.000133000 -0.000883559 0.000551276 18 6 -0.000349668 -0.000813512 0.000492949 19 1 0.000608707 0.000163343 0.000141802 20 6 0.000500081 0.001464577 -0.000517954 21 1 -0.000760303 -0.000479440 0.000082029 22 1 -0.000080368 -0.000220020 0.000006899 23 1 0.000636415 -0.000150439 0.000128403 24 6 -0.001494597 -0.000745687 -0.000537731 25 6 -0.001604741 -0.000185216 0.002106506 26 6 0.000801696 0.000240602 -0.000966408 27 6 0.000318481 0.000785052 -0.000300622 28 1 0.000810086 -0.000311053 -0.001536218 29 6 -0.000001149 -0.000039525 0.000769281 30 1 -0.000109413 -0.000417680 -0.000281788 31 6 -0.000333595 -0.000580548 0.000201380 32 1 0.000053670 0.000038565 -0.000123270 33 1 0.000107345 0.000036509 -0.000257539 34 1 0.000151753 0.000574682 -0.000243090 35 6 -0.000493457 0.000190446 -0.002725006 36 6 0.001122206 0.000126566 0.002896783 37 6 0.000093963 0.000228897 -0.000377667 38 6 -0.000576062 -0.000565993 -0.000681616 39 1 -0.001233217 -0.001527831 -0.002098250 40 6 0.001102792 0.000430649 -0.000603881 41 1 -0.000701500 0.000113055 0.001027750 42 6 0.000161678 0.000619821 0.001272326 43 1 -0.000447298 0.000006668 0.000495211 44 1 -0.000162695 -0.000224663 -0.000179835 45 1 -0.000789262 -0.000413971 0.000119749 46 6 0.000770770 -0.000616277 -0.001743808 47 6 -0.000437274 0.001020102 0.000112643 48 6 -0.000910228 0.001542629 -0.000656033 49 6 0.000111490 0.000715099 -0.000251832 50 1 0.000222692 0.000042440 -0.000217768 51 6 -0.001819907 -0.000126278 0.000676030 52 1 0.000494739 -0.000147043 0.000484215 53 6 0.001247558 -0.001407178 0.000264667 54 1 0.000785800 -0.000225370 -0.000234424 55 1 -0.000410094 0.000045568 0.000187813 56 1 0.000068993 -0.000024545 0.000038265 57 6 -0.002306207 -0.001085282 -0.002823064 58 6 -0.001635254 -0.000640113 0.003303345 59 6 -0.001671605 -0.000785074 0.003206897 60 6 0.000190419 -0.000713148 -0.000670464 61 1 0.000704286 -0.000375323 0.001570885 62 6 0.001446533 0.000914111 -0.003082497 63 1 -0.000827448 0.000606696 0.000345727 64 6 -0.000067223 0.000946974 -0.000702096 65 1 0.001579212 -0.000575667 0.000172577 66 1 0.000402474 -0.000150866 0.000376268 67 1 0.000611355 0.000065364 -0.001227102 68 35 0.000791787 0.002354815 -0.001907870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303345 RMS 0.001005846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003711734 RMS 0.000707551 Search for a local minimum. Step number 8 out of a maximum of 408 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 7 8 DE= -2.54D-03 DEPred=-2.48D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 2.6553D+00 1.5585D+00 Trust test= 1.02D+00 RLast= 5.19D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00283 0.00400 0.00503 0.00515 0.00605 Eigenvalues --- 0.00714 0.00781 0.00849 0.01089 0.01463 Eigenvalues --- 0.01499 0.01532 0.01554 0.01726 0.01770 Eigenvalues --- 0.01943 0.02017 0.02033 0.02037 0.02051 Eigenvalues --- 0.02053 0.02072 0.02074 0.02076 0.02081 Eigenvalues --- 0.02086 0.02089 0.02092 0.02098 0.02102 Eigenvalues --- 0.02103 0.02112 0.02113 0.02122 0.02123 Eigenvalues --- 0.02124 0.02128 0.02134 0.02136 0.02139 Eigenvalues --- 0.02140 0.02143 0.02144 0.02145 0.02146 Eigenvalues --- 0.02149 0.02150 0.02152 0.02168 0.02170 Eigenvalues --- 0.02173 0.02180 0.02186 0.02204 0.02329 Eigenvalues --- 0.02778 0.03107 0.03634 0.04076 0.04323 Eigenvalues --- 0.04596 0.04747 0.05071 0.05162 0.05945 Eigenvalues --- 0.06722 0.07165 0.07924 0.08424 0.08505 Eigenvalues --- 0.08613 0.09034 0.09264 0.10544 0.11029 Eigenvalues --- 0.12438 0.12718 0.13348 0.13987 0.15246 Eigenvalues --- 0.15708 0.15924 0.15981 0.15985 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16033 0.16090 Eigenvalues --- 0.16827 0.17445 0.18007 0.19883 0.21284 Eigenvalues --- 0.21904 0.21928 0.21998 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22004 0.22011 0.22034 Eigenvalues --- 0.22057 0.22755 0.23343 0.23447 0.23485 Eigenvalues --- 0.23514 0.23545 0.23572 0.24047 0.24080 Eigenvalues --- 0.24923 0.25112 0.26819 0.27325 0.27739 Eigenvalues --- 0.29260 0.32337 0.33768 0.33921 0.34038 Eigenvalues --- 0.34146 0.34234 0.34504 0.34779 0.35012 Eigenvalues --- 0.35039 0.35062 0.35095 0.35120 0.35161 Eigenvalues --- 0.35190 0.35243 0.35266 0.35267 0.35278 Eigenvalues --- 0.35282 0.35328 0.35398 0.35471 0.35479 Eigenvalues --- 0.35511 0.35674 0.35703 0.35771 0.35961 Eigenvalues --- 0.36187 0.36314 0.36979 0.40838 0.41463 Eigenvalues --- 0.41476 0.41591 0.41657 0.41728 0.41740 Eigenvalues --- 0.41892 0.42039 0.42431 0.44854 0.44958 Eigenvalues --- 0.45148 0.45203 0.45329 0.45498 0.45631 Eigenvalues --- 0.45700 0.45784 0.45886 0.45984 0.46222 Eigenvalues --- 0.46255 0.46298 0.46385 0.46584 0.46587 Eigenvalues --- 0.46747 0.46901 0.48117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-2.67170884D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.08400 -1.08400 Iteration 1 RMS(Cart)= 0.12764234 RMS(Int)= 0.00681481 Iteration 2 RMS(Cart)= 0.01355252 RMS(Int)= 0.00131716 Iteration 3 RMS(Cart)= 0.00026141 RMS(Int)= 0.00131010 Iteration 4 RMS(Cart)= 0.00000513 RMS(Int)= 0.00131010 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00131010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50758 -0.00099 0.00168 -0.00294 -0.00228 3.50530 R2 4.36027 -0.00204 0.01166 -0.01514 -0.00132 4.35895 R3 3.45635 0.00007 -0.00040 0.00286 0.00246 3.45881 R4 3.45511 -0.00047 -0.00488 -0.00249 -0.00737 3.44775 R5 2.07254 -0.00088 0.00373 -0.00466 -0.00093 2.07161 R6 2.06687 0.00078 -0.00197 0.00348 0.00151 2.06838 R7 2.90112 0.00003 0.00173 0.00231 0.00262 2.90375 R8 2.07251 -0.00037 0.00131 -0.00188 -0.00057 2.07194 R9 2.07098 -0.00027 -0.00038 -0.00070 -0.00108 2.06990 R10 2.90326 -0.00142 0.00180 -0.00624 -0.00731 2.89595 R11 2.06503 0.00107 -0.00163 0.00500 0.00337 2.06840 R12 2.06912 0.00074 -0.00200 0.00353 0.00153 2.07065 R13 3.50574 0.00094 -0.00273 0.00179 -0.00123 3.50450 R14 4.60956 -0.00081 0.01653 -0.01445 0.00373 4.61329 R15 3.44927 0.00214 -0.00964 0.01023 0.00058 3.44986 R16 3.47525 0.00132 -0.01367 0.01131 -0.00236 3.47288 R17 3.85491 -0.00126 0.01969 -0.02528 -0.00559 3.84932 R18 4.75567 -0.00184 0.03909 -0.06175 -0.02266 4.73301 R19 2.63780 0.00238 -0.00424 0.00754 0.00331 2.64111 R20 2.64817 0.00157 -0.00328 0.00513 0.00187 2.65003 R21 2.63694 0.00050 -0.00149 0.00213 0.00064 2.63758 R22 2.05232 -0.00100 0.00265 -0.00466 -0.00201 2.05031 R23 2.63029 0.00091 -0.00174 0.00270 0.00096 2.63125 R24 2.05633 -0.00062 0.00211 -0.00310 -0.00099 2.05534 R25 2.63779 -0.00065 0.00277 -0.00393 -0.00117 2.63662 R26 2.05446 -0.00090 0.00240 -0.00383 -0.00143 2.05303 R27 2.63792 0.00140 -0.00189 0.00431 0.00241 2.64034 R28 2.05091 0.00022 -0.00044 0.00086 0.00042 2.05133 R29 2.05001 0.00063 -0.00206 0.00293 0.00087 2.05088 R30 2.64888 0.00031 -0.00372 0.00292 -0.00080 2.64808 R31 2.65425 0.00103 -0.00178 0.00281 0.00102 2.65527 R32 2.63485 0.00079 -0.00240 0.00293 0.00053 2.63538 R33 2.05245 -0.00173 0.00590 -0.00855 -0.00265 2.04980 R34 2.63314 -0.00004 0.00116 -0.00099 0.00018 2.63332 R35 2.04449 0.00049 0.00093 0.00022 0.00114 2.04564 R36 2.63617 -0.00011 0.00116 -0.00093 0.00024 2.63640 R37 2.05193 -0.00003 0.00002 -0.00007 -0.00005 2.05188 R38 2.63912 0.00009 0.00144 -0.00073 0.00071 2.63983 R39 2.05068 0.00027 -0.00136 0.00155 0.00019 2.05087 R40 2.05010 0.00064 -0.00184 0.00278 0.00094 2.05104 R41 2.64788 0.00155 -0.00659 0.00548 -0.00110 2.64678 R42 2.65468 -0.00044 0.00632 -0.00269 0.00364 2.65831 R43 2.63536 0.00077 -0.00021 0.00251 0.00230 2.63766 R44 2.05551 -0.00282 0.00860 -0.01257 -0.00397 2.05154 R45 2.63335 -0.00008 -0.00210 0.00031 -0.00179 2.63157 R46 2.05044 -0.00124 0.00024 -0.00342 -0.00317 2.04727 R47 2.63767 -0.00086 -0.00080 -0.00197 -0.00278 2.63489 R48 2.05045 0.00066 -0.00202 0.00308 0.00106 2.05151 R49 2.63511 0.00103 0.00015 0.00288 0.00302 2.63813 R50 2.05060 0.00031 -0.00090 0.00135 0.00045 2.05105 R51 2.04976 0.00089 -0.00211 0.00364 0.00153 2.05129 R52 2.64903 0.00055 -0.00271 0.00277 0.00006 2.64909 R53 2.65021 -0.00027 -0.00025 -0.00096 -0.00120 2.64901 R54 2.63431 -0.00025 0.00000 -0.00066 -0.00066 2.63364 R55 2.05257 -0.00030 0.00244 -0.00142 0.00102 2.05360 R56 2.63903 -0.00095 0.00314 -0.00354 -0.00040 2.63863 R57 2.04749 0.00044 -0.00378 0.00388 0.00010 2.04758 R58 2.64329 -0.00129 0.00192 -0.00351 -0.00160 2.64168 R59 2.05461 -0.00083 0.00230 -0.00368 -0.00138 2.05323 R60 2.64053 -0.00233 0.00503 -0.00830 -0.00328 2.63725 R61 2.05272 -0.00038 0.00036 -0.00118 -0.00082 2.05190 R62 2.05220 -0.00005 -0.00016 -0.00008 -0.00024 2.05195 R63 2.63258 0.00103 -0.00160 0.00262 0.00119 2.63377 R64 2.65564 -0.00083 -0.00216 -0.00082 -0.00278 2.65285 R65 2.63952 0.00291 -0.00509 0.00990 0.00481 2.64433 R66 2.04247 0.00170 -0.00221 0.00565 0.00344 2.04590 R67 2.63134 0.00371 -0.00731 0.01206 0.00475 2.63609 R68 2.05167 0.00095 -0.00302 0.00434 0.00132 2.05299 R69 2.62977 0.00248 -0.00175 0.00569 0.00375 2.63352 R70 2.04957 0.00168 -0.00433 0.00731 0.00297 2.05254 R71 2.63891 0.00095 -0.00107 0.00290 0.00164 2.64055 R72 2.05584 -0.00050 0.00281 -0.00304 -0.00022 2.05562 R73 2.04903 0.00134 -0.00349 0.00579 0.00230 2.05133 A1 1.96332 0.00125 0.00331 0.00830 0.01495 1.97827 A2 1.73619 -0.00088 0.02046 -0.01221 0.00778 1.74397 A3 1.84046 0.00028 0.00522 -0.00772 -0.00455 1.83590 A4 1.92404 0.00050 -0.00401 0.00676 0.00113 1.92517 A5 2.11977 -0.00193 -0.00897 -0.00650 -0.01600 2.10377 A6 1.83777 0.00093 -0.01039 0.00996 0.00031 1.83808 A7 1.82705 -0.00001 0.00013 -0.00010 0.00017 1.82722 A8 1.87620 -0.00001 0.00273 -0.00471 -0.00130 1.87490 A9 2.03914 -0.00022 -0.00220 0.00469 0.00122 2.04036 A10 1.84873 0.00011 0.00398 0.00066 0.00447 1.85320 A11 1.92219 0.00007 -0.00063 -0.00079 -0.00031 1.92188 A12 1.93836 0.00009 -0.00314 -0.00010 -0.00363 1.93473 A13 1.88445 -0.00026 -0.00263 0.00053 -0.00179 1.88265 A14 1.92956 0.00051 -0.00163 0.00625 0.00514 1.93470 A15 1.99807 0.00022 0.00588 -0.00144 0.00304 2.00111 A16 1.85022 0.00001 -0.00017 0.00029 -0.00009 1.85013 A17 1.87794 0.00043 -0.00083 0.00396 0.00377 1.88171 A18 1.91670 -0.00092 -0.00106 -0.00929 -0.01013 1.90657 A19 1.90217 -0.00015 0.00701 -0.00562 0.00150 1.90367 A20 1.92826 0.00010 -0.00187 -0.00025 -0.00237 1.92589 A21 1.97974 -0.00084 -0.00232 -0.00677 -0.00888 1.97086 A22 1.87652 0.00011 -0.00430 0.00697 0.00271 1.87923 A23 1.90067 0.00011 -0.00046 -0.00364 -0.00427 1.89640 A24 1.87355 0.00073 0.00166 0.01018 0.01185 1.88541 A25 2.04513 0.00054 0.01639 0.00240 0.02138 2.06651 A26 1.80194 0.00124 -0.02254 0.02835 0.00376 1.80570 A27 1.74563 -0.00073 -0.00479 -0.00484 -0.00965 1.73597 A28 2.16227 -0.00146 0.00551 -0.01305 -0.00845 2.15382 A29 1.84857 0.00005 0.01396 -0.01905 -0.00565 1.84292 A30 1.80213 0.00038 -0.01229 0.00547 -0.00643 1.79570 A31 1.63105 -0.00077 -0.01120 -0.00271 -0.01817 1.61288 A32 1.54707 0.00027 -0.00960 0.00569 0.00191 1.54898 A33 2.71699 0.00241 0.09185 0.06092 0.15250 2.86949 A34 2.77548 0.00164 0.00696 0.00743 0.01446 2.78994 A35 1.69932 -0.00007 -0.00061 -0.01208 -0.02616 1.67317 A36 1.55265 -0.00097 -0.01615 -0.01547 -0.01663 1.53603 A37 2.14012 0.00089 0.00452 0.00143 0.00586 2.14598 A38 2.05258 -0.00041 -0.00350 0.00065 -0.00295 2.04963 A39 2.09031 -0.00048 -0.00039 -0.00234 -0.00279 2.08752 A40 2.09353 0.00008 0.00086 0.00036 0.00124 2.09476 A41 2.09408 0.00022 0.00237 0.00051 0.00287 2.09695 A42 2.09549 -0.00030 -0.00321 -0.00093 -0.00415 2.09135 A43 2.09709 -0.00022 0.00167 -0.00008 0.00161 2.09870 A44 2.08567 0.00028 -0.00271 0.00221 -0.00051 2.08516 A45 2.09957 -0.00006 0.00102 -0.00205 -0.00104 2.09853 A46 2.09788 0.00020 -0.00031 0.00086 0.00054 2.09842 A47 2.08834 0.00001 -0.00031 -0.00027 -0.00057 2.08777 A48 2.09695 -0.00021 0.00061 -0.00056 0.00005 2.09699 A49 2.09490 0.00004 -0.00020 -0.00024 -0.00044 2.09446 A50 2.09023 -0.00009 0.00150 -0.00102 0.00048 2.09071 A51 2.09792 0.00005 -0.00125 0.00117 -0.00009 2.09784 A52 2.09260 0.00037 -0.00162 0.00148 -0.00015 2.09245 A53 2.09698 -0.00041 0.00158 -0.00183 -0.00024 2.09674 A54 2.09356 0.00003 0.00001 0.00039 0.00040 2.09396 A55 2.14554 -0.00089 0.00979 -0.00875 0.00104 2.14658 A56 2.05874 0.00080 -0.01270 0.00961 -0.00309 2.05565 A57 2.07817 0.00009 0.00280 -0.00065 0.00216 2.08033 A58 2.10148 -0.00008 -0.00164 0.00026 -0.00139 2.10009 A59 2.10763 -0.00020 0.00024 -0.00090 -0.00068 2.10696 A60 2.07404 0.00028 0.00141 0.00070 0.00210 2.07614 A61 2.10007 -0.00040 0.00043 -0.00167 -0.00124 2.09883 A62 2.09273 0.00018 -0.00116 0.00066 -0.00050 2.09223 A63 2.09038 0.00023 0.00073 0.00100 0.00174 2.09212 A64 2.09844 -0.00014 0.00090 -0.00083 0.00008 2.09852 A65 2.08640 0.00020 -0.00138 0.00149 0.00011 2.08652 A66 2.09834 -0.00006 0.00047 -0.00067 -0.00019 2.09814 A67 2.09877 0.00034 -0.00322 0.00279 -0.00043 2.09834 A68 2.08313 -0.00012 0.00143 -0.00092 0.00051 2.08364 A69 2.10128 -0.00022 0.00179 -0.00188 -0.00009 2.10119 A70 2.08939 0.00019 0.00073 0.00007 0.00079 2.09019 A71 2.09611 -0.00016 -0.00069 -0.00022 -0.00091 2.09520 A72 2.09768 -0.00004 -0.00004 0.00016 0.00012 2.09779 A73 2.15015 0.00132 -0.00710 0.01323 0.00607 2.15623 A74 2.04980 -0.00035 0.00504 -0.00932 -0.00435 2.04545 A75 2.08219 -0.00096 0.00170 -0.00273 -0.00108 2.08111 A76 2.09963 0.00051 0.00123 0.00031 0.00154 2.10117 A77 2.10519 0.00032 -0.00764 0.00597 -0.00167 2.10352 A78 2.07833 -0.00083 0.00637 -0.00623 0.00013 2.07846 A79 2.09650 0.00052 -0.00272 0.00226 -0.00045 2.09605 A80 2.09035 -0.00035 0.00335 -0.00217 0.00117 2.09152 A81 2.09584 -0.00017 -0.00059 -0.00016 -0.00075 2.09509 A82 2.09650 -0.00012 -0.00209 0.00110 -0.00100 2.09550 A83 2.08881 0.00012 0.00300 -0.00145 0.00156 2.09037 A84 2.09787 -0.00000 -0.00091 0.00035 -0.00056 2.09731 A85 2.09959 0.00027 -0.00037 0.00081 0.00044 2.10002 A86 2.08416 -0.00002 0.00020 0.00081 0.00101 2.08517 A87 2.09938 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D70 -0.69324 0.00005 -0.13976 -0.00283 -0.14208 -0.83532 D71 -1.69375 -0.00079 -0.11877 -0.06048 -0.17948 -1.87323 D72 1.39837 -0.00049 -0.12815 -0.03257 -0.16093 1.23745 D73 -1.25908 -0.00026 0.07628 -0.03545 0.04234 -1.21674 D74 1.84020 -0.00056 0.08148 -0.05971 0.02329 1.86349 D75 2.89156 -0.00055 0.05492 -0.02855 0.02512 2.91667 D76 -0.29235 -0.00085 0.06012 -0.05281 0.00607 -0.28628 D77 0.59615 0.00093 0.04767 -0.00551 0.04190 0.63805 D78 -2.58775 0.00064 0.05288 -0.02977 0.02285 -2.56491 D79 1.16123 0.00133 0.09516 0.08319 0.17806 1.33929 D80 -1.96636 0.00171 0.01895 0.08645 0.10535 -1.86101 D81 2.83858 0.00031 0.04117 0.09238 0.13424 2.97282 D82 -0.28900 0.00069 -0.03504 0.09564 0.06152 -0.22748 D83 -1.55780 -0.00116 0.00144 0.02101 0.02169 -1.53611 D84 1.59780 -0.00078 -0.07477 0.02426 -0.05102 1.54677 D85 3.11573 0.00019 0.01575 0.00063 0.01644 3.13217 D86 -0.04018 0.00016 0.01749 -0.00369 0.01384 -0.02634 D87 -0.00523 0.00013 -0.00821 0.01567 0.00746 0.00222 D88 3.12204 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-3.13113 0.00006 -0.00231 0.00409 0.00177 -3.12936 D107 3.12503 -0.00000 -0.00217 0.00280 0.00065 3.12568 D108 -0.00689 -0.00004 0.00050 -0.00181 -0.00130 -0.00819 D109 -3.09084 -0.00006 0.00337 -0.00629 -0.00291 -3.09375 D110 0.04197 0.00007 0.00364 0.00039 0.00403 0.04600 D111 0.00880 -0.00001 -0.00007 0.00032 0.00026 0.00906 D112 -3.14157 0.00011 0.00021 0.00700 0.00720 -3.13437 D113 3.09781 0.00005 -0.00298 0.00686 0.00389 3.10171 D114 -0.03956 0.00007 -0.00402 0.00673 0.00272 -0.03683 D115 -0.00392 0.00005 -0.00020 0.00100 0.00080 -0.00312 D116 -3.14129 0.00007 -0.00124 0.00087 -0.00037 3.14152 D117 -0.00566 0.00001 0.00008 0.00075 0.00083 -0.00482 D118 3.13541 0.00003 0.00121 0.00140 0.00261 3.13802 D119 -3.13864 -0.00011 -0.00018 -0.00579 -0.00598 3.13857 D120 0.00243 -0.00010 0.00095 -0.00514 -0.00420 -0.00177 D121 -0.00413 -0.00008 0.00046 -0.00341 -0.00294 -0.00707 D122 3.14059 -0.00000 0.00092 -0.00058 0.00034 3.14093 D123 3.13325 -0.00010 0.00150 -0.00329 -0.00178 3.13146 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0.00004 -0.00073 0.00367 0.00294 -0.00003 D178 -3.13422 -0.00005 0.00359 -0.00448 -0.00090 -3.13512 D179 3.13347 0.00014 -0.00542 0.01190 0.00650 3.13997 D180 0.00223 0.00005 -0.00111 0.00375 0.00265 0.00488 D181 -3.08411 0.00027 -0.10117 0.00622 -0.09245 3.10663 D182 0.05574 0.00011 -0.09506 -0.00220 -0.09531 -0.03958 D183 0.04261 -0.00014 -0.01880 0.00272 -0.01612 0.02649 D184 -3.10073 -0.00031 -0.01269 -0.00570 -0.01899 -3.11972 D185 3.09590 -0.00050 0.09025 -0.01749 0.07574 -3.11154 D186 -0.05333 -0.00007 0.06549 0.01045 0.07848 0.02515 D187 -0.03354 -0.00013 0.02613 -0.01460 0.01103 -0.02251 D188 3.10041 0.00030 0.00137 0.01335 0.01376 3.11417 D189 -0.02068 0.00033 -0.00355 0.01171 0.00854 -0.01215 D190 3.13286 -0.00003 0.00721 -0.00442 0.00272 3.13558 D191 3.12263 0.00049 -0.00953 0.02001 0.01139 3.13402 D192 -0.00701 0.00013 0.00123 0.00389 0.00557 -0.00144 D193 0.00225 0.00021 -0.01074 0.01196 0.00180 0.00405 D194 3.13878 0.00023 -0.01794 0.01601 -0.00187 3.13691 D195 -3.13180 -0.00021 0.01367 -0.01560 -0.00088 -3.13267 D196 0.00473 -0.00020 0.00647 -0.01156 -0.00455 0.00018 D197 -0.01130 -0.00018 0.01908 -0.01421 0.00456 -0.00675 D198 -3.14128 -0.00018 0.00701 -0.00860 -0.00182 3.14008 D199 3.11824 0.00017 0.00824 0.00205 0.01043 3.12867 D200 -0.01173 0.00018 -0.00384 0.00765 0.00405 -0.00769 D201 0.02033 -0.00008 -0.01189 0.00246 -0.00963 0.01070 D202 -3.13289 -0.00008 0.00013 -0.00310 -0.00324 -3.13613 D203 -3.11615 -0.00010 -0.00464 -0.00163 -0.00594 -3.12209 D204 0.01381 -0.00010 0.00738 -0.00719 0.00045 0.01426 Item Value Threshold Converged? Maximum Force 0.003712 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.759323 0.001800 NO RMS Displacement 0.133990 0.001200 NO Predicted change in Energy=-1.795047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.392792 0.504420 -1.050797 2 6 0 -0.669287 1.108613 -2.648368 3 1 0 -0.496396 0.199837 -3.236586 4 1 0 -1.451690 1.666728 -3.172170 5 6 0 0.623895 1.933624 -2.558006 6 1 0 0.720901 2.509762 -3.485798 7 1 0 0.560536 2.670561 -1.750118 8 6 0 1.900771 1.103948 -2.385677 9 1 0 2.770776 1.755335 -2.515404 10 1 0 1.953395 0.322178 -3.151649 11 15 0 2.013166 0.287916 -0.724160 12 46 0 0.037930 -0.853460 0.144971 13 6 0 -2.804387 -0.468497 -1.691832 14 6 0 -4.124269 -0.010702 -1.651002 15 6 0 -2.522567 -1.720669 -2.256806 16 6 0 -5.153242 -0.799316 -2.168124 17 1 0 -4.353953 0.950691 -1.203627 18 6 0 -3.549768 -2.500588 -2.781553 19 1 0 -1.501479 -2.095119 -2.245741 20 6 0 -4.868697 -2.041790 -2.735561 21 1 0 -6.178060 -0.441399 -2.124055 22 1 0 -3.324470 -3.472856 -3.208504 23 1 0 -5.670348 -2.655050 -3.134433 24 6 0 -2.136482 1.978767 -0.274966 25 6 0 -2.005274 3.268764 -0.806332 26 6 0 -2.831247 1.802751 0.933605 27 6 0 -2.548858 4.364742 -0.136843 28 1 0 -1.479760 3.432211 -1.741056 29 6 0 -3.378644 2.900327 1.595044 30 1 0 -2.939274 0.811070 1.353984 31 6 0 -3.233252 4.184799 1.065487 32 1 0 -2.436846 5.359128 -0.558306 33 1 0 -3.912991 2.748079 2.527305 34 1 0 -3.653282 5.040195 1.584996 35 6 0 3.682048 -0.452079 -0.726236 36 6 0 4.540209 -0.422876 -1.832775 37 6 0 4.123216 -1.046564 0.469932 38 6 0 5.820304 -0.972825 -1.748242 39 1 0 4.216581 0.019249 -2.769995 40 6 0 5.405080 -1.584614 0.550944 41 1 0 3.452228 -1.113830 1.317833 42 6 0 6.255862 -1.548434 -0.555306 43 1 0 6.475612 -0.948525 -2.613419 44 1 0 5.733715 -2.044198 1.477664 45 1 0 7.252701 -1.973131 -0.490123 46 6 0 2.226772 1.777779 0.330393 47 6 0 3.415416 2.519510 0.284468 48 6 0 1.170331 2.225192 1.135868 49 6 0 3.538861 3.695632 1.021896 50 1 0 4.246404 2.168039 -0.321237 51 6 0 1.291104 3.409466 1.865645 52 1 0 0.255448 1.647547 1.193862 53 6 0 2.475257 4.145835 1.809450 54 1 0 4.465423 4.261834 0.984101 55 1 0 0.459608 3.749643 2.475477 56 1 0 2.573569 5.063927 2.380859 57 6 0 -1.511193 -1.320448 1.382470 58 6 0 -2.572612 -2.191228 1.142423 59 6 0 -1.413332 -0.712862 2.644215 60 6 0 -3.538033 -2.430033 2.126814 61 1 0 -2.660671 -2.689004 0.185039 62 6 0 -2.372154 -0.953323 3.628467 63 1 0 -0.581737 -0.049924 2.866059 64 6 0 -3.445496 -1.810337 3.371615 65 1 0 -4.359578 -3.108341 1.915386 66 1 0 -2.274273 -0.475352 4.600702 67 1 0 -4.195984 -1.995524 4.133730 68 35 0 1.272614 -2.815287 1.093551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1107105 0.0731426 0.0620384 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5586.4940943385 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5586.2714057659 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25183 LenP2D= 76709. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.71D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999825 -0.018234 -0.000876 0.004106 Ang= -2.14 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35670755 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25183 LenP2D= 76709. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000596621 -0.003121277 0.000748483 2 6 0.000541123 -0.000541008 0.000084198 3 1 -0.000152959 0.000703717 -0.000041019 4 1 0.000312299 0.000439482 -0.000316522 5 6 -0.000310478 0.000590623 0.000639870 6 1 0.000186042 -0.000071882 -0.000093638 7 1 -0.000427676 -0.000456502 0.000245447 8 6 0.000447971 -0.000360829 0.000875724 9 1 -0.000391713 -0.000439642 -0.000111895 10 1 0.000574256 0.000070374 0.000220985 11 15 0.001165634 -0.003117441 0.000666148 12 46 -0.001659583 0.005390239 0.002230730 13 6 -0.000486276 0.001421285 -0.000131285 14 6 0.000820600 0.000550201 -0.000359277 15 6 -0.000733141 -0.000620882 -0.000497255 16 6 0.000374236 -0.000399192 0.000285967 17 1 -0.000153619 -0.000416284 0.000428008 18 6 0.000155187 -0.000126592 0.000031289 19 1 0.000293540 -0.000098779 0.000110628 20 6 -0.000236948 0.000519759 -0.000164941 21 1 -0.000328211 -0.000253620 0.000042196 22 1 -0.000065525 -0.000043751 0.000079520 23 1 0.000305653 -0.000084415 0.000017466 24 6 -0.000495000 -0.000940624 -0.001721001 25 6 -0.000594012 -0.000004660 0.001216585 26 6 0.000779581 0.000870630 -0.000662387 27 6 0.000161613 0.000556275 -0.000372694 28 1 0.000907912 0.000049919 -0.001097500 29 6 -0.000489955 0.000000131 0.000597844 30 1 -0.000103885 0.000177695 0.000038611 31 6 -0.000134852 -0.000366151 0.000209369 32 1 -0.000015930 0.000022298 -0.000144181 33 1 0.000137027 0.000059433 -0.000175522 34 1 0.000094338 0.000231398 -0.000157830 35 6 -0.001066749 -0.000055179 -0.003201500 36 6 0.001358141 -0.000256688 0.001788600 37 6 -0.000428108 0.000158577 0.001242850 38 6 -0.000046906 -0.000131415 -0.000340165 39 1 -0.000806795 -0.000170377 -0.000822863 40 6 0.000515229 0.000173251 -0.000056219 41 1 -0.000360625 0.000600186 0.000226802 42 6 -0.000110662 -0.000009900 0.000276579 43 1 -0.000030068 0.000102631 0.000275585 44 1 -0.000069584 -0.000080214 -0.000101126 45 1 -0.000280255 -0.000186150 -0.000045076 46 6 0.000650517 -0.000190527 -0.001063577 47 6 -0.000895091 0.000944189 -0.000157917 48 6 -0.000700139 0.000948218 -0.000153238 49 6 -0.000187801 0.000210596 0.000029577 50 1 0.000158037 0.000387250 -0.000539026 51 6 -0.000673802 -0.000189379 0.000293689 52 1 0.000207540 -0.000339846 0.000200182 53 6 0.000703228 -0.000537754 0.000040708 54 1 0.000294746 -0.000149683 -0.000053478 55 1 -0.000040857 -0.000066354 0.000027335 56 1 -0.000010786 0.000055181 -0.000016923 57 6 -0.001091287 -0.002986266 -0.003106662 58 6 0.000290465 0.000065849 0.002202328 59 6 -0.000769267 -0.000335408 0.001503743 60 6 -0.000254860 0.000207673 0.000405393 61 1 0.000493978 -0.000586175 0.000925976 62 6 0.000973489 0.000571822 -0.001840130 63 1 -0.000237877 0.000118609 -0.000252542 64 6 -0.000607855 0.000845113 0.000634761 65 1 0.000521837 -0.000283918 0.000077326 66 1 0.000292569 -0.000074465 0.000326192 67 1 0.000059422 -0.000105771 -0.000548014 68 35 0.001076309 0.001156393 -0.000901289 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390239 RMS 0.000853740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003566622 RMS 0.000592380 Search for a local minimum. Step number 9 out of a maximum of 408 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 8 9 DE= -2.01D-03 DEPred=-1.80D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 2.6553D+00 2.0738D+00 Trust test= 1.12D+00 RLast= 6.91D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00381 0.00489 0.00548 0.00603 Eigenvalues --- 0.00683 0.00777 0.00847 0.01019 0.01402 Eigenvalues --- 0.01473 0.01532 0.01543 0.01653 0.01772 Eigenvalues --- 0.01943 0.02014 0.02023 0.02040 0.02047 Eigenvalues --- 0.02057 0.02072 0.02075 0.02079 0.02080 Eigenvalues --- 0.02086 0.02089 0.02093 0.02098 0.02101 Eigenvalues --- 0.02104 0.02111 0.02113 0.02122 0.02123 Eigenvalues --- 0.02124 0.02132 0.02134 0.02137 0.02138 Eigenvalues --- 0.02140 0.02143 0.02144 0.02145 0.02147 Eigenvalues --- 0.02150 0.02152 0.02155 0.02165 0.02169 Eigenvalues --- 0.02171 0.02178 0.02186 0.02204 0.02337 Eigenvalues --- 0.02895 0.03032 0.03549 0.04077 0.04270 Eigenvalues --- 0.04582 0.04630 0.04987 0.05211 0.05968 Eigenvalues --- 0.06755 0.07163 0.07894 0.08346 0.08529 Eigenvalues --- 0.08636 0.09035 0.09243 0.10682 0.11174 Eigenvalues --- 0.12377 0.12858 0.13298 0.13854 0.15207 Eigenvalues --- 0.15784 0.15921 0.15985 0.15990 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16017 0.16026 0.16090 Eigenvalues --- 0.16849 0.17346 0.17968 0.19903 0.21237 Eigenvalues --- 0.21875 0.21963 0.21998 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22008 0.22016 0.22028 Eigenvalues --- 0.22075 0.22735 0.23351 0.23424 0.23481 Eigenvalues --- 0.23519 0.23559 0.23590 0.23996 0.24249 Eigenvalues --- 0.24972 0.25089 0.26617 0.27177 0.27792 Eigenvalues --- 0.29863 0.32434 0.33754 0.33921 0.34032 Eigenvalues --- 0.34148 0.34231 0.34487 0.34763 0.35007 Eigenvalues --- 0.35039 0.35063 0.35095 0.35115 0.35148 Eigenvalues --- 0.35186 0.35242 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35325 0.35400 0.35463 0.35474 Eigenvalues --- 0.35509 0.35665 0.35704 0.35826 0.35887 Eigenvalues --- 0.35984 0.36260 0.36775 0.40843 0.41420 Eigenvalues --- 0.41488 0.41585 0.41660 0.41735 0.41753 Eigenvalues --- 0.41876 0.42044 0.42206 0.44741 0.44864 Eigenvalues --- 0.45143 0.45202 0.45281 0.45483 0.45516 Eigenvalues --- 0.45650 0.45790 0.45888 0.45980 0.46223 Eigenvalues --- 0.46255 0.46278 0.46374 0.46583 0.46606 Eigenvalues --- 0.46747 0.46898 0.47519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.02790663D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.09484 0.57924 -0.67408 Iteration 1 RMS(Cart)= 0.09600059 RMS(Int)= 0.00508512 Iteration 2 RMS(Cart)= 0.00975360 RMS(Int)= 0.00160512 Iteration 3 RMS(Cart)= 0.00023370 RMS(Int)= 0.00160133 Iteration 4 RMS(Cart)= 0.00000552 RMS(Int)= 0.00160133 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00160133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50530 0.00001 0.00083 0.00100 0.00053 3.50582 R2 4.35895 -0.00182 0.00712 -0.00857 0.00121 4.36016 R3 3.45881 -0.00030 -0.00002 -0.00030 -0.00031 3.45850 R4 3.44775 0.00155 -0.00373 0.00594 0.00221 3.44995 R5 2.07161 -0.00063 0.00223 -0.00370 -0.00147 2.07014 R6 2.06838 0.00031 -0.00108 0.00244 0.00136 2.06974 R7 2.90375 0.00031 0.00133 0.00297 0.00237 2.90612 R8 2.07194 -0.00013 0.00076 -0.00117 -0.00041 2.07153 R9 2.06990 -0.00047 -0.00034 -0.00156 -0.00190 2.06800 R10 2.89595 0.00078 0.00042 -0.00282 -0.00599 2.88996 R11 2.06840 0.00009 -0.00069 0.00219 0.00149 2.06990 R12 2.07065 0.00014 -0.00110 0.00192 0.00082 2.07147 R13 3.50450 0.00147 -0.00181 0.00396 0.00187 3.50637 R14 4.61329 -0.00078 0.01063 -0.02194 -0.00915 4.60414 R15 3.44986 0.00105 -0.00594 0.00849 0.00255 3.45241 R16 3.47288 0.00171 -0.00872 0.01152 0.00280 3.47568 R17 3.84932 -0.00018 0.01171 -0.00738 0.00433 3.85366 R18 4.73301 -0.00105 0.02216 -0.03543 -0.01328 4.71973 R19 2.64111 0.00063 -0.00232 0.00448 0.00217 2.64329 R20 2.65003 0.00070 -0.00186 0.00397 0.00212 2.65216 R21 2.63758 0.00027 -0.00087 0.00149 0.00062 2.63820 R22 2.05031 -0.00055 0.00146 -0.00349 -0.00204 2.04827 R23 2.63125 0.00017 -0.00099 0.00150 0.00051 2.63176 R24 2.05534 -0.00022 0.00122 -0.00188 -0.00066 2.05468 R25 2.63662 -0.00042 0.00161 -0.00260 -0.00100 2.63562 R26 2.05303 -0.00041 0.00136 -0.00275 -0.00139 2.05164 R27 2.64034 0.00003 -0.00094 0.00169 0.00073 2.64107 R28 2.05133 0.00007 -0.00023 0.00056 0.00033 2.05166 R29 2.05088 0.00030 -0.00120 0.00208 0.00088 2.05176 R30 2.64808 0.00061 -0.00239 0.00267 0.00028 2.64836 R31 2.65527 0.00071 -0.00101 0.00277 0.00176 2.65703 R32 2.63538 0.00059 -0.00144 0.00266 0.00122 2.63660 R33 2.04980 -0.00138 0.00342 -0.00733 -0.00391 2.04589 R34 2.63332 -0.00021 0.00074 -0.00096 -0.00022 2.63310 R35 2.04564 -0.00019 0.00069 -0.00075 -0.00007 2.04557 R36 2.63640 -0.00048 0.00074 -0.00161 -0.00086 2.63554 R37 2.05188 -0.00004 0.00001 -0.00014 -0.00013 2.05175 R38 2.63983 -0.00039 0.00096 -0.00129 -0.00032 2.63951 R39 2.05087 0.00021 -0.00083 0.00129 0.00046 2.05133 R40 2.05104 0.00029 -0.00105 0.00201 0.00096 2.05200 R41 2.64678 0.00069 -0.00420 0.00389 -0.00030 2.64648 R42 2.65831 -0.00126 0.00428 -0.00414 0.00014 2.65846 R43 2.63766 0.00017 0.00009 0.00158 0.00167 2.63933 R44 2.05154 -0.00103 0.00497 -0.00841 -0.00344 2.04810 R45 2.63157 -0.00008 -0.00148 -0.00023 -0.00171 2.62986 R46 2.04727 -0.00036 -0.00015 -0.00155 -0.00169 2.04558 R47 2.63489 -0.00008 -0.00076 -0.00079 -0.00156 2.63333 R48 2.05151 0.00024 -0.00116 0.00195 0.00079 2.05230 R49 2.63813 0.00026 0.00038 0.00184 0.00222 2.64035 R50 2.05105 0.00014 -0.00052 0.00096 0.00044 2.05149 R51 2.05129 0.00034 -0.00117 0.00245 0.00128 2.05257 R52 2.64909 0.00118 -0.00168 0.00405 0.00237 2.65146 R53 2.64901 -0.00036 -0.00027 -0.00148 -0.00174 2.64727 R54 2.63364 -0.00014 -0.00006 -0.00047 -0.00053 2.63311 R55 2.05360 -0.00059 0.00161 -0.00234 -0.00072 2.05287 R56 2.63863 -0.00062 0.00192 -0.00298 -0.00106 2.63757 R57 2.04758 0.00030 -0.00234 0.00272 0.00038 2.04796 R58 2.64168 -0.00029 0.00104 -0.00207 -0.00103 2.64066 R59 2.05323 -0.00033 0.00130 -0.00247 -0.00117 2.05206 R60 2.63725 -0.00093 0.00281 -0.00548 -0.00267 2.63458 R61 2.05190 -0.00007 0.00015 -0.00071 -0.00056 2.05134 R62 2.05195 0.00006 -0.00012 0.00014 0.00002 2.05197 R63 2.63377 0.00076 -0.00088 0.00298 0.00227 2.63605 R64 2.65285 -0.00026 -0.00161 -0.00077 -0.00219 2.65067 R65 2.64433 0.00004 -0.00271 0.00407 0.00136 2.64569 R66 2.04590 0.00117 -0.00105 0.00441 0.00336 2.04927 R67 2.63609 0.00126 -0.00409 0.00803 0.00394 2.64003 R68 2.05299 0.00029 -0.00176 0.00267 0.00091 2.05390 R69 2.63352 0.00096 -0.00073 0.00445 0.00353 2.63705 R70 2.05254 0.00060 -0.00241 0.00474 0.00233 2.05487 R71 2.64055 -0.00011 -0.00051 0.00056 -0.00014 2.64041 R72 2.05562 -0.00037 0.00173 -0.00232 -0.00060 2.05502 R73 2.05133 0.00046 -0.00195 0.00368 0.00173 2.05306 A1 1.97827 0.00002 0.00347 0.01279 0.02035 1.99862 A2 1.74397 -0.00053 0.01346 -0.01118 0.00160 1.74557 A3 1.83590 0.00131 0.00282 0.00050 0.00093 1.83684 A4 1.92517 0.00064 -0.00239 0.00859 0.00415 1.92932 A5 2.10377 -0.00165 -0.00709 -0.01800 -0.02581 2.07796 A6 1.83808 0.00043 -0.00643 0.00789 0.00233 1.84041 A7 1.82722 0.00007 0.00010 -0.00142 -0.00104 1.82618 A8 1.87490 -0.00039 0.00158 -0.00415 -0.00171 1.87319 A9 2.04036 0.00053 -0.00125 0.01118 0.00818 2.04853 A10 1.85320 0.00018 0.00290 0.00045 0.00309 1.85629 A11 1.92188 -0.00074 -0.00042 -0.00791 -0.00703 1.91485 A12 1.93473 0.00033 -0.00230 0.00094 -0.00167 1.93306 A13 1.88265 -0.00020 -0.00180 -0.00171 -0.00290 1.87975 A14 1.93470 0.00041 -0.00053 0.00704 0.00734 1.94204 A15 2.00111 -0.00005 0.00394 -0.00242 -0.00089 2.00022 A16 1.85013 0.00003 -0.00011 0.00100 0.00053 1.85066 A17 1.88171 0.00039 -0.00016 0.00416 0.00496 1.88667 A18 1.90657 -0.00056 -0.00162 -0.00773 -0.00882 1.89775 A19 1.90367 0.00010 0.00450 0.00043 0.00515 1.90882 A20 1.92589 0.00002 -0.00139 -0.00084 -0.00261 1.92328 A21 1.97086 -0.00018 -0.00228 -0.00721 -0.00921 1.96165 A22 1.87923 0.00001 -0.00242 0.00439 0.00203 1.88127 A23 1.89640 -0.00028 -0.00069 -0.00491 -0.00572 1.89068 A24 1.88541 0.00033 0.00216 0.00863 0.01076 1.89617 A25 2.06651 -0.00073 0.01222 -0.00751 0.00799 2.07450 A26 1.80570 0.00008 -0.01366 0.01732 0.00109 1.80679 A27 1.73597 0.00075 -0.00389 0.00529 0.00138 1.73736 A28 2.15382 0.00065 0.00262 -0.00799 -0.00621 2.14760 A29 1.84292 -0.00063 0.00814 -0.01229 -0.00485 1.83807 A30 1.79570 0.00001 -0.00825 0.00855 0.00089 1.79659 A31 1.61288 0.00106 -0.00869 0.00736 -0.00701 1.60587 A32 1.54898 -0.00112 -0.00579 0.00744 0.00873 1.55771 A33 2.86949 -0.00008 0.07158 0.02505 0.09644 2.96594 A34 2.78994 0.00357 0.00570 0.03319 0.03915 2.82909 A35 1.67317 -0.00106 -0.00286 -0.01708 -0.03455 1.63861 A36 1.53603 0.00022 -0.01162 -0.01472 -0.00632 1.52971 A37 2.14598 0.00119 0.00337 0.00513 0.00839 2.15437 A38 2.04963 -0.00093 -0.00246 -0.00336 -0.00593 2.04370 A39 2.08752 -0.00026 -0.00051 -0.00186 -0.00242 2.08510 A40 2.09476 -0.00011 0.00065 -0.00022 0.00046 2.09523 A41 2.09695 -0.00003 0.00175 -0.00012 0.00162 2.09856 A42 2.09135 0.00014 -0.00239 0.00038 -0.00203 2.08932 A43 2.09870 0.00001 0.00119 0.00035 0.00157 2.10027 A44 2.08516 0.00025 -0.00174 0.00234 0.00058 2.08574 A45 2.09853 -0.00026 0.00054 -0.00257 -0.00205 2.09648 A46 2.09842 0.00021 -0.00014 0.00114 0.00100 2.09942 A47 2.08777 -0.00002 -0.00025 0.00000 -0.00025 2.08752 A48 2.09699 -0.00019 0.00038 -0.00113 -0.00075 2.09624 A49 2.09446 0.00003 -0.00017 -0.00027 -0.00043 2.09403 A50 2.09071 -0.00007 0.00098 -0.00068 0.00030 2.09100 A51 2.09784 0.00004 -0.00079 0.00091 0.00012 2.09796 A52 2.09245 0.00013 -0.00102 0.00082 -0.00021 2.09224 A53 2.09674 -0.00017 0.00096 -0.00149 -0.00052 2.09622 A54 2.09396 0.00004 0.00005 0.00069 0.00074 2.09470 A55 2.14658 -0.00020 0.00619 -0.00487 0.00131 2.14790 A56 2.05565 0.00111 -0.00819 0.00894 0.00075 2.05640 A57 2.08033 -0.00091 0.00195 -0.00394 -0.00199 2.07834 A58 2.10009 0.00035 -0.00115 0.00218 0.00102 2.10111 A59 2.10696 -0.00004 0.00008 -0.00074 -0.00066 2.10629 A60 2.07614 -0.00031 0.00107 -0.00143 -0.00036 2.07577 A61 2.09883 0.00027 0.00015 0.00059 0.00073 2.09957 A62 2.09223 -0.00012 -0.00077 -0.00003 -0.00080 2.09143 A63 2.09212 -0.00015 0.00062 -0.00058 0.00004 2.09216 A64 2.09852 -0.00002 0.00057 -0.00060 -0.00003 2.09849 A65 2.08652 0.00013 -0.00085 0.00156 0.00071 2.08723 A66 2.09814 -0.00011 0.00028 -0.00096 -0.00068 2.09746 A67 2.09834 0.00036 -0.00205 0.00249 0.00045 2.09878 A68 2.08364 -0.00011 0.00094 -0.00058 0.00036 2.08400 A69 2.10119 -0.00025 0.00110 -0.00192 -0.00081 2.10038 A70 2.09019 -0.00006 0.00053 -0.00079 -0.00027 2.08992 A71 2.09520 0.00006 -0.00052 0.00050 -0.00002 2.09518 A72 2.09779 -0.00001 -0.00001 0.00029 0.00027 2.09807 A73 2.15623 -0.00129 -0.00384 0.00416 0.00027 2.15649 A74 2.04545 0.00152 0.00272 -0.00162 0.00105 2.04650 A75 2.08111 -0.00023 0.00095 -0.00188 -0.00095 2.08015 A76 2.10117 0.00004 0.00091 -0.00013 0.00078 2.10195 A77 2.10352 0.00034 -0.00491 0.00520 0.00027 2.10379 A78 2.07846 -0.00038 0.00398 -0.00498 -0.00102 2.07744 A79 2.09605 0.00039 -0.00173 0.00243 0.00071 2.09676 A80 2.09152 -0.00037 0.00219 -0.00331 -0.00114 2.09039 A81 2.09509 -0.00002 -0.00044 0.00105 0.00059 2.09568 A82 2.09550 0.00001 -0.00140 0.00102 -0.00037 2.09513 A83 2.09037 -0.00018 0.00201 -0.00195 0.00007 2.09044 A84 2.09731 0.00017 -0.00062 0.00093 0.00031 2.09762 A85 2.10002 0.00012 -0.00019 0.00042 0.00024 2.10026 A86 2.08517 -0.00002 0.00022 0.00061 0.00083 2.08600 A87 2.09791 -0.00010 -0.00002 -0.00104 -0.00106 2.09685 A88 2.09243 -0.00033 0.00147 -0.00188 -0.00041 2.09202 A89 2.09412 0.00021 -0.00014 0.00059 0.00045 2.09456 A90 2.09662 0.00012 -0.00132 0.00129 -0.00003 2.09659 A91 2.10447 0.00221 -0.01158 0.01177 0.00019 2.10466 A92 2.09540 -0.00141 0.00880 -0.00825 0.00054 2.09594 A93 2.08170 -0.00080 0.00282 -0.00402 -0.00119 2.08051 A94 2.09936 0.00003 -0.00061 0.00085 0.00023 2.09959 A95 2.08923 0.00028 -0.00226 0.00196 -0.00031 2.08892 A96 2.09454 -0.00031 0.00291 -0.00287 0.00004 2.09459 A97 2.10115 0.00053 -0.00147 0.00200 0.00053 2.10167 A98 2.09086 -0.00059 0.00258 -0.00504 -0.00246 2.08840 A99 2.09118 0.00007 -0.00112 0.00305 0.00193 2.09311 A100 2.09727 -0.00000 -0.00042 -0.00030 -0.00072 2.09655 A101 2.09082 -0.00000 0.00143 0.00000 0.00143 2.09225 A102 2.09509 0.00001 -0.00100 0.00029 -0.00071 2.09438 A103 2.09424 0.00019 -0.00115 0.00165 0.00050 2.09474 A104 2.08635 -0.00012 0.00122 -0.00042 0.00080 2.08715 A105 2.10259 -0.00007 -0.00008 -0.00122 -0.00130 2.10129 A106 2.09248 0.00005 0.00073 -0.00004 0.00069 2.09317 A107 2.09425 -0.00003 0.00003 -0.00006 -0.00003 2.09422 A108 2.09643 -0.00002 -0.00077 0.00012 -0.00065 2.09578 A109 2.23670 -0.00326 -0.02415 -0.00844 -0.03415 2.20255 A110 1.97555 0.00190 0.02769 0.00351 0.02932 2.00487 A111 2.06951 0.00140 -0.00181 0.00772 0.00498 2.07450 A112 2.10701 -0.00107 0.00412 -0.00733 -0.00286 2.10414 A113 2.09614 0.00079 -0.00624 0.00742 0.00100 2.09714 A114 2.08003 0.00027 0.00214 -0.00014 0.00180 2.08182 A115 2.10789 -0.00058 -0.00106 -0.00174 -0.00246 2.10543 A116 2.09555 0.00049 -0.00062 0.00106 0.00020 2.09575 A117 2.07973 0.00009 0.00174 0.00077 0.00227 2.08201 A118 2.10211 0.00004 -0.00248 0.00171 -0.00078 2.10133 A119 2.08459 -0.00001 0.00131 -0.00050 0.00080 2.08539 A120 2.09647 -0.00002 0.00114 -0.00114 -0.00000 2.09647 A121 2.09903 -0.00052 0.00344 -0.00393 -0.00051 2.09852 A122 2.08637 0.00041 -0.00298 0.00412 0.00113 2.08750 A123 2.09775 0.00011 -0.00047 -0.00014 -0.00062 2.09713 A124 2.08051 0.00072 -0.00139 0.00347 0.00185 2.08236 A125 2.10058 -0.00015 -0.00111 0.00111 0.00007 2.10065 A126 2.10209 -0.00057 0.00262 -0.00461 -0.00192 2.10017 D1 1.09324 0.00066 -0.00869 0.05382 0.04452 1.13776 D2 3.05841 0.00072 -0.00473 0.05197 0.04682 3.10523 D3 -1.03820 0.00123 -0.00744 0.05805 0.04923 -0.98897 D4 -0.95464 0.00021 -0.01458 0.04486 0.02989 -0.92475 D5 1.01052 0.00028 -0.01063 0.04301 0.03219 1.04272 D6 -3.08608 0.00078 -0.01333 0.04909 0.03460 -3.05148 D7 -2.85679 -0.00043 -0.01306 0.04014 0.02656 -2.83022 D8 -0.89162 -0.00036 -0.00911 0.03829 0.02887 -0.86276 D9 1.29496 0.00014 -0.01181 0.04437 0.03127 1.32623 D10 0.53062 -0.00077 0.00078 -0.03207 -0.03226 0.49837 D11 -2.96223 0.00279 0.00481 0.00204 0.00718 -2.95505 D12 -1.60052 -0.00044 -0.04859 -0.04626 -0.09766 -1.69818 D13 2.46949 -0.00103 0.01759 -0.03337 -0.01597 2.45352 D14 -1.02336 0.00253 0.02163 0.00074 0.02346 -0.99990 D15 0.33835 -0.00070 -0.03178 -0.04756 -0.08138 0.25697 D16 -1.66624 -0.00118 -0.00036 -0.02887 -0.02975 -1.69600 D17 1.12409 0.00238 0.00367 0.00524 0.00968 1.13377 D18 2.48580 -0.00085 -0.04973 -0.04306 -0.09516 2.39064 D19 -1.80658 -0.00021 -0.01806 0.00613 -0.00979 -1.81637 D20 1.32360 -0.00010 -0.00259 -0.00325 -0.00367 1.31994 D21 2.38948 -0.00021 -0.02789 -0.00616 -0.03575 2.35373 D22 -0.76352 -0.00010 -0.01242 -0.01554 -0.02962 -0.79314 D23 0.09384 0.00114 -0.01204 0.00496 -0.00758 0.08626 D24 -3.05916 0.00125 0.00343 -0.00442 -0.00145 -3.06061 D25 -0.09746 0.00014 -0.05153 0.00177 -0.05113 -0.14859 D26 3.08240 0.00017 -0.04993 -0.00222 -0.05351 3.02888 D27 2.16385 0.00008 -0.04969 0.00549 -0.04276 2.12109 D28 -0.93948 0.00010 -0.04808 0.00150 -0.04515 -0.98463 D29 -1.93073 0.00011 -0.06503 0.01104 -0.05405 -1.98478 D30 1.24913 0.00014 -0.06342 0.00705 -0.05643 1.19269 D31 -2.78590 -0.00017 0.00276 -0.02251 -0.01987 -2.80577 D32 -0.76755 -0.00004 0.00130 -0.01850 -0.01694 -0.78449 D33 1.40099 -0.00049 0.00173 -0.02503 -0.02353 1.37746 D34 1.41586 -0.00005 0.00384 -0.02228 -0.01867 1.39719 D35 -2.84897 0.00009 0.00238 -0.01827 -0.01575 -2.86472 D36 -0.68043 -0.00037 0.00282 -0.02479 -0.02233 -0.70277 D37 -0.62964 -0.00001 0.00193 -0.01853 -0.01715 -0.64679 D38 1.38872 0.00012 0.00047 -0.01451 -0.01423 1.37449 D39 -2.72593 -0.00033 0.00090 -0.02104 -0.02081 -2.74675 D40 2.96232 0.00013 0.01251 -0.02001 -0.00751 2.95481 D41 0.90136 0.00005 0.01354 -0.02513 -0.01157 0.88979 D42 -1.21060 -0.00027 0.01334 -0.03066 -0.01720 -1.22780 D43 0.86551 0.00013 0.01242 -0.01927 -0.00681 0.85869 D44 -1.19546 0.00005 0.01345 -0.02439 -0.01086 -1.20632 D45 2.97577 -0.00027 0.01325 -0.02992 -0.01650 2.95927 D46 -1.13749 0.00018 0.01348 -0.01868 -0.00552 -1.14301 D47 3.08473 0.00010 0.01451 -0.02380 -0.00957 3.07516 D48 0.97277 -0.00022 0.01431 -0.02933 -0.01521 0.95757 D49 0.79688 0.00025 -0.01452 0.04012 0.02558 0.82246 D50 -3.03199 0.00058 -0.01327 0.03986 0.02558 -3.00642 D51 -1.18535 0.00083 -0.02681 0.05463 0.02720 -1.15815 D52 2.91127 0.00007 -0.01078 0.03255 0.02221 2.93348 D53 -0.91760 0.00039 -0.00953 0.03230 0.02221 -0.89540 D54 0.92904 0.00064 -0.02307 0.04707 0.02383 0.95287 D55 -1.33792 0.00010 -0.01282 0.03979 0.02736 -1.31057 D56 1.11639 0.00043 -0.01157 0.03954 0.02735 1.14374 D57 2.96304 0.00068 -0.02511 0.05431 0.02897 2.99201 D58 -0.47616 0.00019 0.00627 -0.00511 0.00347 -0.47269 D59 -2.09835 -0.00008 0.04330 -0.05289 -0.01119 -2.10953 D60 2.43454 0.00009 0.08013 0.01850 0.09192 2.52646 D61 -2.78600 0.00020 0.01044 -0.01510 -0.00125 -2.78725 D62 1.87499 -0.00007 0.04747 -0.06288 -0.01591 1.85909 D63 0.12469 0.00011 0.08429 0.00851 0.08720 0.21189 D64 1.44684 0.00032 0.01262 -0.01061 0.00583 1.45268 D65 -0.17535 0.00005 0.04965 -0.05839 -0.00882 -0.18417 D66 -1.92565 0.00023 0.08647 0.01300 0.09428 -1.83137 D67 -0.07222 -0.00025 -0.10193 -0.05865 -0.16099 -0.23321 D68 3.03846 -0.00010 -0.10600 -0.03368 -0.14009 2.89837 D69 2.33718 -0.00064 -0.09631 -0.05784 -0.15348 2.18370 D70 -0.83532 -0.00048 -0.10039 -0.03287 -0.13258 -0.96790 D71 -1.87323 -0.00107 -0.09088 -0.07191 -0.16306 -2.03629 D72 1.23745 -0.00092 -0.09495 -0.04694 -0.14216 1.09529 D73 -1.21674 -0.00040 0.05145 -0.02981 0.02348 -1.19326 D74 1.86349 -0.00041 0.05288 -0.03958 0.01516 1.87865 D75 2.91667 0.00032 0.03653 -0.01916 0.01589 2.93257 D76 -0.28628 0.00031 0.03796 -0.02893 0.00757 -0.27871 D77 0.63805 -0.00010 0.03362 -0.00799 0.02525 0.66330 D78 -2.56491 -0.00011 0.03505 -0.01776 0.01692 -2.54799 D79 1.33929 -0.00096 0.07607 -0.08755 -0.01264 1.32665 D80 -1.86101 0.00003 0.02178 -0.02969 -0.00887 -1.86988 D81 2.97282 -0.00042 0.03834 -0.04091 -0.00175 2.97107 D82 -0.22748 0.00057 -0.01595 0.01695 0.00202 -0.22546 D83 -1.53611 -0.00107 0.00295 -0.11468 -0.11170 -1.64781 D84 1.54677 -0.00007 -0.05134 -0.05683 -0.10793 1.43884 D85 3.13217 0.00004 0.01135 -0.00148 0.00996 -3.14106 D86 -0.02634 0.00018 0.01219 0.00180 0.01405 -0.01228 D87 0.00222 -0.00007 -0.00440 0.00810 0.00371 0.00594 D88 3.12690 0.00007 -0.00356 0.01138 0.00781 3.13471 D89 -3.12385 -0.00005 -0.01287 0.00491 -0.00783 -3.13169 D90 0.06054 -0.00008 -0.01262 0.00184 -0.01068 0.04986 D91 0.00673 0.00007 0.00223 -0.00409 -0.00189 0.00484 D92 -3.09206 0.00004 0.00247 -0.00716 -0.00473 -3.09680 D93 -0.00780 0.00004 0.00302 -0.00524 -0.00220 -0.01000 D94 3.13099 0.00004 0.00185 -0.00199 -0.00015 3.13084 D95 -3.13254 -0.00010 0.00215 -0.00849 -0.00631 -3.13885 D96 0.00626 -0.00010 0.00097 -0.00525 -0.00426 0.00200 D97 -0.01011 -0.00004 0.00135 -0.00284 -0.00147 -0.01158 D98 -3.13136 -0.00005 -0.00008 -0.00069 -0.00077 -3.13213 D99 3.08835 0.00001 0.00104 0.00038 0.00146 3.08981 D100 -0.03289 -0.00001 -0.00039 0.00253 0.00216 -0.03073 D101 0.00444 -0.00000 0.00055 -0.00171 -0.00117 0.00327 D102 3.13830 -0.00001 -0.00093 0.00134 0.00040 3.13870 D103 -3.13434 -0.00001 0.00173 -0.00498 -0.00324 -3.13758 D104 -0.00048 -0.00002 0.00025 -0.00192 -0.00166 -0.00214 D105 0.00452 0.00000 -0.00274 0.00575 0.00300 0.00752 D106 -3.12936 0.00002 -0.00127 0.00271 0.00143 -3.12793 D107 3.12568 0.00002 -0.00129 0.00357 0.00230 3.12798 D108 -0.00819 0.00003 0.00019 0.00053 0.00073 -0.00746 D109 -3.09375 0.00013 0.00182 0.00299 0.00481 -3.08895 D110 0.04600 0.00018 0.00265 0.00792 0.01057 0.05657 D111 0.00906 0.00014 -0.00002 0.00730 0.00728 0.01634 D112 -3.13437 0.00019 0.00081 0.01223 0.01304 -3.12133 D113 3.10171 -0.00015 -0.00148 -0.00291 -0.00440 3.09731 D114 -0.03683 -0.00002 -0.00224 0.00338 0.00114 -0.03569 D115 -0.00312 -0.00014 -0.00005 -0.00671 -0.00676 -0.00988 D116 3.14152 -0.00000 -0.00081 -0.00041 -0.00122 3.14031 D117 -0.00482 -0.00006 0.00013 -0.00269 -0.00257 -0.00739 D118 3.13802 -0.00006 0.00100 -0.00217 -0.00117 3.13684 D119 3.13857 -0.00011 -0.00068 -0.00754 -0.00823 3.13034 D120 -0.00177 -0.00011 0.00019 -0.00702 -0.00683 -0.00861 D121 -0.00707 0.00006 0.00001 0.00150 0.00151 -0.00556 D122 3.14093 0.00005 0.00060 0.00209 0.00269 -3.13956 D123 3.13146 -0.00008 0.00076 -0.00480 -0.00403 3.12743 D124 -0.00371 -0.00009 0.00136 -0.00421 -0.00285 -0.00657 D125 -0.00542 -0.00003 -0.00017 -0.00260 -0.00277 -0.00819 D126 3.13936 0.00000 0.00012 0.00035 0.00047 3.13983 D127 3.13492 -0.00003 -0.00104 -0.00313 -0.00418 3.13074 D128 -0.00349 0.00000 -0.00075 -0.00018 -0.00094 -0.00443 D129 0.01136 0.00003 0.00009 0.00320 0.00329 0.01465 D130 -3.13343 -0.00000 -0.00020 0.00025 0.00005 -3.13338 D131 -3.13672 0.00004 -0.00051 0.00261 0.00211 -3.13461 D132 0.00168 0.00000 -0.00080 -0.00034 -0.00114 0.00054 D133 3.10594 0.00025 0.00300 0.01713 0.02009 3.12603 D134 -0.04527 0.00037 -0.00214 0.02707 0.02492 -0.02034 D135 -0.00414 0.00006 0.00710 -0.00834 -0.00123 -0.00537 D136 3.12784 0.00018 0.00197 0.00161 0.00361 3.13144 D137 -3.09958 -0.00022 -0.00076 -0.01817 -0.01895 -3.11854 D138 0.07679 -0.00042 -0.00151 -0.02355 -0.02509 0.05171 D139 0.01249 -0.00010 -0.00479 0.00579 0.00102 0.01350 D140 -3.09432 -0.00029 -0.00554 0.00041 -0.00512 -3.09944 D141 -0.00712 0.00003 -0.00543 0.00657 0.00113 -0.00599 D142 3.13699 0.00004 -0.00386 0.00580 0.00193 3.13892 D143 -3.13923 -0.00009 -0.00037 -0.00329 -0.00365 3.14031 D144 0.00488 -0.00008 0.00121 -0.00406 -0.00284 0.00204 D145 -0.00962 0.00004 0.00079 -0.00149 -0.00071 -0.01033 D146 -3.13762 -0.00001 -0.00045 -0.00145 -0.00191 -3.13953 D147 3.09711 0.00022 0.00160 0.00382 0.00541 3.10253 D148 -0.03089 0.00017 0.00036 0.00385 0.00421 -0.02668 D149 0.01008 -0.00009 0.00137 -0.00217 -0.00079 0.00928 D150 -3.13844 -0.00001 0.00317 -0.00219 0.00097 -3.13747 D151 -3.13404 -0.00010 -0.00021 -0.00140 -0.00160 -3.13565 D152 0.00062 -0.00002 0.00159 -0.00143 0.00016 0.00079 D153 -0.00171 0.00005 0.00095 -0.00037 0.00058 -0.00113 D154 -3.13636 -0.00003 -0.00085 -0.00034 -0.00119 -3.13755 D155 3.12620 0.00010 0.00221 -0.00040 0.00180 3.12800 D156 -0.00846 0.00003 0.00041 -0.00037 0.00003 -0.00843 D157 3.06971 -0.00004 -0.00316 -0.00291 -0.00602 3.06370 D158 -0.08329 -0.00011 0.00046 -0.00926 -0.00876 -0.09205 D159 -0.01099 -0.00001 -0.00475 0.00693 0.00217 -0.00882 D160 3.11919 -0.00007 -0.00113 0.00059 -0.00057 3.11862 D161 -3.06078 -0.00011 0.00527 0.00001 0.00535 -3.05544 D162 0.08285 -0.00009 0.00714 -0.00589 0.00131 0.08416 D163 0.02025 -0.00001 0.00626 -0.00907 -0.00282 0.01743 D164 -3.11931 0.00000 0.00813 -0.01497 -0.00686 -3.12616 D165 -0.00368 0.00002 0.00080 -0.00115 -0.00034 -0.00402 D166 3.13658 -0.00002 0.00244 -0.00381 -0.00137 3.13521 D167 -3.13382 0.00008 -0.00277 0.00518 0.00242 -3.13141 D168 0.00644 0.00004 -0.00113 0.00252 0.00139 0.00782 D169 -0.01482 0.00003 -0.00380 0.00540 0.00161 -0.01320 D170 3.12836 0.00002 -0.00125 0.00071 -0.00053 3.12783 D171 3.12474 0.00001 -0.00566 0.01129 0.00566 3.13039 D172 -0.01527 0.00000 -0.00311 0.00660 0.00351 -0.01176 D173 0.00926 0.00000 0.00168 -0.00254 -0.00087 0.00838 D174 -3.13883 -0.00002 -0.00064 0.00058 -0.00006 -3.13890 D175 -3.13100 0.00004 0.00003 0.00013 0.00016 -3.13084 D176 0.00409 0.00002 -0.00229 0.00325 0.00097 0.00506 D177 -0.00003 -0.00003 -0.00017 0.00040 0.00023 0.00020 D178 -3.13512 -0.00001 0.00214 -0.00272 -0.00058 -3.13570 D179 3.13997 -0.00002 -0.00276 0.00513 0.00239 -3.14083 D180 0.00488 -0.00000 -0.00044 0.00201 0.00158 0.00646 D181 3.10663 0.00107 -0.07168 0.06090 -0.00828 3.09835 D182 -0.03958 0.00075 -0.06815 0.04881 -0.01738 -0.05696 D183 0.02649 0.00003 -0.01322 0.00050 -0.01282 0.01367 D184 -3.11972 -0.00029 -0.00969 -0.01159 -0.02192 3.14155 D185 -3.11154 -0.00084 0.06330 -0.05934 0.00679 -3.10474 D186 0.02515 -0.00057 0.04817 -0.03783 0.01275 0.03789 D187 -0.02251 -0.00013 0.01729 -0.00812 0.00874 -0.01377 D188 3.11417 0.00014 0.00216 0.01339 0.01469 3.12886 D189 -0.01215 0.00008 -0.00140 0.00822 0.00720 -0.00494 D190 3.13558 -0.00008 0.00474 -0.00354 0.00113 3.13671 D191 3.13402 0.00040 -0.00485 0.02018 0.01622 -3.13295 D192 -0.00144 0.00024 0.00129 0.00842 0.01015 0.00871 D193 0.00405 0.00011 -0.00651 0.00701 0.00105 0.00510 D194 3.13691 0.00018 -0.01133 0.01304 0.00174 3.13865 D195 -3.13267 -0.00016 0.00842 -0.01431 -0.00485 -3.13753 D196 0.00018 -0.00009 0.00359 -0.00828 -0.00416 -0.00398 D197 -0.00675 -0.00008 0.01230 -0.00917 0.00283 -0.00392 D198 3.14008 0.00001 0.00418 -0.00246 0.00149 3.14157 D199 3.12867 0.00009 0.00611 0.00268 0.00894 3.13761 D200 -0.00769 0.00017 -0.00200 0.00938 0.00761 -0.00008 D201 0.01070 -0.00001 -0.00830 0.00164 -0.00688 0.00382 D202 -3.13613 -0.00010 -0.00023 -0.00506 -0.00554 3.14151 D203 -3.12209 -0.00008 -0.00345 -0.00445 -0.00759 -3.12968 D204 0.01426 -0.00017 0.00463 -0.01114 -0.00625 0.00801 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.657390 0.001800 NO RMS Displacement 0.102996 0.001200 NO Predicted change in Energy=-1.187967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.389344 0.525926 -1.059611 2 6 0 -0.674951 1.170941 -2.645604 3 1 0 -0.535929 0.280745 -3.268728 4 1 0 -1.451237 1.770459 -3.132994 5 6 0 0.645214 1.954954 -2.559172 6 1 0 0.744203 2.543448 -3.478707 7 1 0 0.624393 2.678211 -1.738170 8 6 0 1.894413 1.084556 -2.415392 9 1 0 2.786884 1.704458 -2.553199 10 1 0 1.904526 0.306603 -3.187588 11 15 0 2.000885 0.270184 -0.751566 12 46 0 0.026649 -0.844443 0.140665 13 6 0 -2.806030 -0.430061 -1.714270 14 6 0 -4.131239 0.012559 -1.647518 15 6 0 -2.520279 -1.665689 -2.315329 16 6 0 -5.158582 -0.775446 -2.169666 17 1 0 -4.366803 0.961849 -1.180404 18 6 0 -3.546119 -2.443395 -2.846693 19 1 0 -1.495854 -2.029730 -2.330259 20 6 0 -4.869486 -2.000513 -2.770375 21 1 0 -6.185648 -0.429523 -2.105026 22 1 0 -3.316321 -3.401919 -3.301830 23 1 0 -5.671050 -2.612205 -3.173082 24 6 0 -2.123261 1.981093 -0.236930 25 6 0 -1.943264 3.292078 -0.698434 26 6 0 -2.866358 1.765888 0.937138 27 6 0 -2.477984 4.369049 0.009292 28 1 0 -1.391632 3.486157 -1.609553 29 6 0 -3.404712 2.844495 1.635906 30 1 0 -3.013938 0.758178 1.303855 31 6 0 -3.204812 4.149235 1.179122 32 1 0 -2.326935 5.379693 -0.357600 33 1 0 -3.974389 2.661838 2.541693 34 1 0 -3.618205 4.989791 1.728384 35 6 0 3.660220 -0.494201 -0.755521 36 6 0 4.439994 -0.645750 -1.908891 37 6 0 4.168412 -0.937222 0.479204 38 6 0 5.709290 -1.223633 -1.833820 39 1 0 4.066281 -0.320770 -2.872927 40 6 0 5.437720 -1.503449 0.549664 41 1 0 3.558381 -0.860660 1.370128 42 6 0 6.211242 -1.647570 -0.604935 43 1 0 6.303852 -1.338217 -2.735389 44 1 0 5.819226 -1.843703 1.507376 45 1 0 7.199979 -2.093409 -0.546586 46 6 0 2.235946 1.759168 0.302246 47 6 0 3.423667 2.502895 0.232602 48 6 0 1.194317 2.210011 1.123343 49 6 0 3.559216 3.681086 0.964046 50 1 0 4.244471 2.149244 -0.384919 51 6 0 1.327918 3.395771 1.847375 52 1 0 0.279222 1.633707 1.193766 53 6 0 2.509369 4.131742 1.768650 54 1 0 4.483667 4.248202 0.909696 55 1 0 0.507320 3.739205 2.469492 56 1 0 2.616409 5.051513 2.335789 57 6 0 -1.534339 -1.352906 1.350374 58 6 0 -2.572400 -2.228486 1.031571 59 6 0 -1.488781 -0.796890 2.637332 60 6 0 -3.560920 -2.533965 1.974767 61 1 0 -2.628052 -2.670439 0.042857 62 6 0 -2.474636 -1.100825 3.579375 63 1 0 -0.682194 -0.121633 2.910731 64 6 0 -3.517804 -1.970315 3.250609 65 1 0 -4.364745 -3.215209 1.706090 66 1 0 -2.421451 -0.662489 4.573168 67 1 0 -4.285239 -2.207793 3.982035 68 35 0 1.341313 -2.656117 1.248530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1115804 0.0728452 0.0624414 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.8769099803 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5593.6537896523 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25191 LenP2D= 76789. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.74D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001578 -0.000136 0.001104 Ang= -0.22 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35795861 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25191 LenP2D= 76789. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001493389 -0.002974975 -0.000200284 2 6 0.000102174 0.000388345 -0.000084816 3 1 0.000210828 0.000323562 0.000339141 4 1 -0.000006431 -0.000026876 -0.000389386 5 6 0.000805593 0.001455052 0.000721401 6 1 0.000035544 -0.000112566 0.000069600 7 1 0.000707387 0.000317579 0.000021129 8 6 -0.000943804 -0.001238675 0.000890614 9 1 -0.000000754 -0.000860246 0.000152088 10 1 0.000149146 0.000097235 -0.000467041 11 15 -0.000080823 -0.003513751 -0.000193205 12 46 -0.002493646 0.006958966 0.001915363 13 6 0.000586556 0.000965431 0.000816473 14 6 -0.000161826 -0.000305341 0.000201504 15 6 0.000028140 -0.000022836 -0.000067151 16 6 -0.000245417 -0.000235171 0.000287203 17 1 -0.000353181 0.000138251 -0.000109826 18 6 0.000197665 0.000165967 -0.000079555 19 1 0.000076165 -0.000169695 0.000005942 20 6 -0.000328959 -0.000042177 0.000000586 21 1 0.000082629 0.000015129 -0.000045269 22 1 -0.000057167 0.000070323 0.000024611 23 1 -0.000016870 0.000003709 -0.000052137 24 6 0.000821209 -0.000626496 -0.001783125 25 6 0.000093570 -0.000230942 0.000177536 26 6 -0.000238247 0.000624463 -0.000591739 27 6 -0.000021678 0.000159661 -0.000082991 28 1 -0.000226672 0.000096868 0.000045281 29 6 -0.000431694 -0.000170118 0.000294539 30 1 -0.000075070 -0.000061260 -0.000040271 31 6 0.000123912 0.000029842 0.000087860 32 1 -0.000091563 -0.000025079 -0.000013274 33 1 0.000075177 -0.000027610 -0.000003816 34 1 -0.000016115 -0.000086357 -0.000050618 35 6 -0.001161431 0.000817061 -0.002866523 36 6 0.000963714 -0.000289364 0.000430130 37 6 -0.000072165 -0.000356448 0.001622833 38 6 0.000420491 0.000202310 -0.000025446 39 1 -0.000017046 0.000359421 0.000533548 40 6 -0.000360252 -0.000277038 0.000272521 41 1 -0.000227719 0.000627579 -0.000272265 42 6 -0.000210544 -0.000146113 -0.000572512 43 1 0.000182178 0.000172210 0.000042878 44 1 0.000021212 -0.000020639 0.000018953 45 1 0.000161263 0.000034272 -0.000083903 46 6 -0.000532329 -0.000254830 0.000214041 47 6 -0.000335583 0.000354605 -0.000356067 48 6 0.000154304 0.000301402 0.000133578 49 6 -0.000247962 -0.000227259 0.000163230 50 1 0.000025672 0.000289512 -0.000233472 51 6 0.000058156 -0.000016359 -0.000047251 52 1 0.000087664 -0.000389436 -0.000249600 53 6 0.000204573 0.000200355 -0.000218661 54 1 -0.000096363 -0.000063954 0.000130663 55 1 0.000149069 -0.000104633 -0.000098580 56 1 -0.000058004 0.000074244 -0.000003513 57 6 -0.000757590 -0.002996916 -0.000748065 58 6 0.000832451 0.000236839 0.000670226 59 6 0.000217307 0.000256224 0.000441153 60 6 0.000022614 0.000544725 0.000087241 61 1 -0.000018914 -0.000497894 -0.000860042 62 6 0.000165382 0.000534795 0.000020961 63 1 -0.000019179 -0.000620865 -0.000261823 64 6 -0.000147832 0.000122854 0.001071671 65 1 -0.000165626 0.000084682 -0.000101903 66 1 0.000130036 -0.000027891 0.000156619 67 1 -0.000163470 -0.000071123 0.000028962 68 35 0.000996754 0.000067456 -0.000835951 ------------------------------------------------------------------- Cartesian Forces: Max 0.006958966 RMS 0.000808238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002931395 RMS 0.000511599 Search for a local minimum. Step number 10 out of a maximum of 408 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 9 10 DE= -1.25D-03 DEPred=-1.19D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 3.4878D+00 1.5780D+00 Trust test= 1.05D+00 RLast= 5.26D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00378 0.00488 0.00544 0.00595 Eigenvalues --- 0.00673 0.00774 0.00806 0.00893 0.01339 Eigenvalues --- 0.01471 0.01530 0.01555 0.01681 0.01786 Eigenvalues --- 0.01935 0.02007 0.02024 0.02041 0.02048 Eigenvalues --- 0.02054 0.02073 0.02077 0.02079 0.02084 Eigenvalues --- 0.02086 0.02089 0.02094 0.02098 0.02101 Eigenvalues --- 0.02106 0.02110 0.02115 0.02121 0.02123 Eigenvalues --- 0.02124 0.02132 0.02134 0.02137 0.02138 Eigenvalues --- 0.02141 0.02143 0.02144 0.02145 0.02147 Eigenvalues --- 0.02150 0.02152 0.02160 0.02161 0.02169 Eigenvalues --- 0.02171 0.02178 0.02186 0.02204 0.02382 Eigenvalues --- 0.02832 0.03073 0.03584 0.03985 0.04152 Eigenvalues --- 0.04550 0.04651 0.04987 0.05264 0.05973 Eigenvalues --- 0.06786 0.07152 0.07860 0.08270 0.08554 Eigenvalues --- 0.08763 0.09092 0.09197 0.10340 0.10844 Eigenvalues --- 0.12302 0.12768 0.13276 0.13830 0.15228 Eigenvalues --- 0.15774 0.15918 0.15976 0.15988 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16011 0.16015 0.16038 0.16101 Eigenvalues --- 0.16666 0.17612 0.17931 0.19948 0.21162 Eigenvalues --- 0.21831 0.21952 0.21998 0.21999 0.21999 Eigenvalues --- 0.22000 0.22002 0.22010 0.22013 0.22026 Eigenvalues --- 0.22089 0.22629 0.23317 0.23423 0.23478 Eigenvalues --- 0.23551 0.23572 0.23595 0.24159 0.24229 Eigenvalues --- 0.24993 0.25094 0.26925 0.27353 0.28037 Eigenvalues --- 0.29511 0.32604 0.33752 0.33930 0.34049 Eigenvalues --- 0.34168 0.34232 0.34492 0.34774 0.35007 Eigenvalues --- 0.35039 0.35064 0.35095 0.35121 0.35161 Eigenvalues --- 0.35186 0.35242 0.35266 0.35267 0.35278 Eigenvalues --- 0.35284 0.35326 0.35398 0.35460 0.35475 Eigenvalues --- 0.35511 0.35666 0.35707 0.35824 0.35961 Eigenvalues --- 0.36123 0.36375 0.37247 0.40854 0.41433 Eigenvalues --- 0.41496 0.41598 0.41675 0.41732 0.41745 Eigenvalues --- 0.41894 0.42034 0.42452 0.44752 0.44973 Eigenvalues --- 0.45150 0.45227 0.45269 0.45489 0.45607 Eigenvalues --- 0.45650 0.45800 0.45889 0.46007 0.46222 Eigenvalues --- 0.46260 0.46317 0.46412 0.46585 0.46601 Eigenvalues --- 0.46757 0.46914 0.48157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.78290734D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.08000 -0.87484 -0.53489 0.32973 Iteration 1 RMS(Cart)= 0.11642404 RMS(Int)= 0.00715705 Iteration 2 RMS(Cart)= 0.01920197 RMS(Int)= 0.00119492 Iteration 3 RMS(Cart)= 0.00062443 RMS(Int)= 0.00112680 Iteration 4 RMS(Cart)= 0.00001139 RMS(Int)= 0.00112680 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00112680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50582 -0.00007 -0.00041 0.00086 -0.00064 3.50519 R2 4.36016 -0.00134 -0.00251 -0.00223 -0.00304 4.35712 R3 3.45850 -0.00017 0.00029 -0.00392 -0.00363 3.45488 R4 3.44995 0.00053 0.00236 0.00259 0.00495 3.45490 R5 2.07014 -0.00010 -0.00291 0.00170 -0.00122 2.06893 R6 2.06974 -0.00019 0.00238 -0.00200 0.00038 2.07012 R7 2.90612 -0.00010 0.00257 -0.00167 -0.00082 2.90530 R8 2.07153 0.00001 -0.00096 0.00066 -0.00030 2.07123 R9 2.06800 0.00014 -0.00215 0.00122 -0.00094 2.06707 R10 2.88996 0.00274 -0.00852 0.01328 0.00231 2.89227 R11 2.06990 -0.00037 0.00280 -0.00283 -0.00003 2.06987 R12 2.07147 -0.00036 0.00181 -0.00259 -0.00078 2.07069 R13 3.50637 0.00134 0.00260 0.00363 0.00622 3.51260 R14 4.60414 -0.00078 -0.01414 -0.01512 -0.02742 4.57672 R15 3.45241 -0.00034 0.00581 -0.00473 0.00108 3.45349 R16 3.47568 0.00056 0.00670 -0.00544 0.00126 3.47694 R17 3.85366 0.00004 -0.00245 0.01135 0.00889 3.86255 R18 4.71973 -0.00014 -0.03088 0.02625 -0.00462 4.71510 R19 2.64329 -0.00072 0.00431 -0.00431 0.00000 2.64329 R20 2.65216 0.00007 0.00367 -0.00082 0.00285 2.65500 R21 2.63820 0.00000 0.00125 -0.00117 0.00009 2.63829 R22 2.04827 0.00013 -0.00342 0.00232 -0.00109 2.04718 R23 2.63176 -0.00025 0.00127 -0.00123 0.00004 2.63180 R24 2.05468 0.00001 -0.00156 0.00109 -0.00047 2.05421 R25 2.63562 -0.00012 -0.00216 0.00174 -0.00042 2.63521 R26 2.05164 0.00008 -0.00252 0.00148 -0.00104 2.05060 R27 2.64107 -0.00041 0.00186 -0.00220 -0.00034 2.64073 R28 2.05166 -0.00005 0.00057 -0.00043 0.00014 2.05180 R29 2.05176 -0.00003 0.00176 -0.00112 0.00064 2.05240 R30 2.64836 0.00011 0.00127 -0.00142 -0.00014 2.64822 R31 2.65703 0.00006 0.00265 -0.00133 0.00133 2.65836 R32 2.63660 0.00005 0.00215 -0.00090 0.00126 2.63786 R33 2.04589 0.00015 -0.00656 0.00456 -0.00200 2.04388 R34 2.63310 -0.00036 -0.00055 -0.00068 -0.00123 2.63187 R35 2.04557 0.00005 -0.00012 -0.00120 -0.00132 2.04426 R36 2.63554 -0.00008 -0.00124 0.00033 -0.00092 2.63462 R37 2.05175 -0.00001 -0.00016 0.00002 -0.00014 2.05160 R38 2.63951 -0.00006 -0.00064 0.00058 -0.00007 2.63943 R39 2.05133 0.00004 0.00095 -0.00056 0.00039 2.05172 R40 2.05200 -0.00005 0.00179 -0.00106 0.00073 2.05273 R41 2.64648 -0.00010 0.00145 -0.00205 -0.00055 2.64593 R42 2.65846 -0.00094 -0.00102 -0.00083 -0.00180 2.65665 R43 2.63933 -0.00039 0.00234 -0.00213 0.00021 2.63954 R44 2.04810 0.00056 -0.00715 0.00649 -0.00066 2.04744 R45 2.62986 0.00023 -0.00157 0.00045 -0.00113 2.62873 R46 2.04558 0.00024 -0.00256 0.00144 -0.00111 2.04446 R47 2.63333 0.00040 -0.00201 0.00171 -0.00035 2.63298 R48 2.05230 -0.00009 0.00169 -0.00138 0.00031 2.05261 R49 2.64035 -0.00043 0.00297 -0.00189 0.00103 2.64138 R50 2.05149 -0.00002 0.00084 -0.00056 0.00028 2.05177 R51 2.05257 -0.00015 0.00234 -0.00160 0.00074 2.05332 R52 2.65146 0.00046 0.00339 -0.00055 0.00285 2.65430 R53 2.64727 0.00025 -0.00205 0.00159 -0.00046 2.64681 R54 2.63311 -0.00008 -0.00071 -0.00021 -0.00092 2.63219 R55 2.05287 -0.00028 -0.00131 -0.00041 -0.00172 2.05115 R56 2.63757 -0.00001 -0.00218 0.00125 -0.00093 2.63664 R57 2.04796 0.00029 0.00158 0.00044 0.00202 2.04998 R58 2.64066 0.00047 -0.00202 0.00212 0.00009 2.64075 R59 2.05206 0.00008 -0.00225 0.00143 -0.00082 2.05124 R60 2.63458 0.00019 -0.00508 0.00341 -0.00168 2.63290 R61 2.05134 0.00011 -0.00088 0.00051 -0.00038 2.05096 R62 2.05197 0.00008 0.00001 0.00018 0.00020 2.05217 R63 2.63605 0.00051 0.00319 -0.00140 0.00176 2.63780 R64 2.65067 -0.00044 -0.00228 -0.00486 -0.00717 2.64350 R65 2.64569 -0.00071 0.00401 -0.00280 0.00120 2.64689 R66 2.04927 -0.00052 0.00501 -0.00424 0.00077 2.05003 R67 2.64003 -0.00043 0.00745 -0.00403 0.00342 2.64345 R68 2.05390 -0.00029 0.00218 -0.00163 0.00054 2.05444 R69 2.63705 -0.00077 0.00512 -0.00373 0.00142 2.63847 R70 2.05487 -0.00020 0.00444 -0.00287 0.00157 2.05644 R71 2.64041 -0.00034 0.00051 -0.00150 -0.00096 2.63945 R72 2.05502 -0.00017 -0.00155 0.00088 -0.00067 2.05435 R73 2.05306 -0.00012 0.00340 -0.00221 0.00119 2.05425 A1 1.99862 0.00012 0.02404 0.00858 0.03429 2.03291 A2 1.74557 -0.00136 -0.00290 -0.00570 -0.00945 1.73612 A3 1.83684 0.00151 -0.00152 0.00040 -0.00225 1.83459 A4 1.92932 0.00161 0.00594 0.02099 0.02595 1.95528 A5 2.07796 -0.00213 -0.02843 -0.02773 -0.05616 2.02180 A6 1.84041 0.00038 0.00575 0.00659 0.01321 1.85362 A7 1.82618 -0.00026 -0.00113 0.00108 0.00084 1.82702 A8 1.87319 -0.00001 -0.00294 -0.00313 -0.00486 1.86833 A9 2.04853 0.00036 0.00975 0.00476 0.01132 2.05986 A10 1.85629 -0.00001 0.00304 -0.00228 0.00029 1.85658 A11 1.91485 -0.00015 -0.00747 -0.00099 -0.00724 1.90761 A12 1.93306 0.00002 -0.00159 -0.00005 -0.00109 1.93197 A13 1.87975 -0.00017 -0.00270 -0.00303 -0.00468 1.87508 A14 1.94204 -0.00016 0.00948 -0.00618 0.00381 1.94585 A15 2.00022 -0.00026 -0.00213 -0.00297 -0.00775 1.99247 A16 1.85066 -0.00003 0.00061 -0.00035 -0.00014 1.85052 A17 1.88667 0.00041 0.00639 -0.00099 0.00626 1.89293 A18 1.89775 0.00024 -0.01128 0.01353 0.00302 1.90077 A19 1.90882 0.00020 0.00374 0.00817 0.01195 1.92076 A20 1.92328 0.00009 -0.00273 -0.00060 -0.00332 1.91996 A21 1.96165 0.00018 -0.01107 0.00637 -0.00489 1.95675 A22 1.88127 -0.00007 0.00406 -0.00511 -0.00106 1.88020 A23 1.89068 -0.00037 -0.00692 0.00025 -0.00632 1.88436 A24 1.89617 -0.00005 0.01355 -0.00963 0.00367 1.89985 A25 2.07450 -0.00102 0.00803 -0.01092 -0.00100 2.07351 A26 1.80679 -0.00040 0.00881 -0.01424 -0.00689 1.79991 A27 1.73736 0.00089 0.00097 0.00941 0.01084 1.74820 A28 2.14760 0.00139 -0.01012 0.01172 0.00080 2.14840 A29 1.83807 -0.00052 -0.01065 0.00384 -0.00719 1.83088 A30 1.79659 -0.00031 0.00339 0.00389 0.00764 1.80423 A31 1.60587 0.00130 -0.00789 0.01365 0.00030 1.60617 A32 1.55771 -0.00128 0.01274 -0.00673 0.00717 1.56488 A33 2.96594 -0.00092 0.10751 -0.03034 0.07798 3.04392 A34 2.82909 0.00248 0.04313 0.03018 0.07390 2.90299 A35 1.63861 -0.00085 -0.04250 0.00579 -0.03959 1.59902 A36 1.52971 0.00069 -0.00532 -0.00963 0.00265 1.53237 A37 2.15437 0.00000 0.00889 -0.00108 0.00786 2.16223 A38 2.04370 -0.00009 -0.00594 -0.00077 -0.00666 2.03705 A39 2.08510 0.00009 -0.00307 0.00184 -0.00121 2.08390 A40 2.09523 -0.00008 0.00049 -0.00060 -0.00013 2.09510 A41 2.09856 -0.00034 0.00161 -0.00215 -0.00053 2.09804 A42 2.08932 0.00042 -0.00206 0.00275 0.00069 2.09001 A43 2.10027 -0.00001 0.00152 -0.00073 0.00077 2.10104 A44 2.08574 0.00018 0.00135 0.00083 0.00219 2.08793 A45 2.09648 -0.00017 -0.00274 -0.00019 -0.00292 2.09355 A46 2.09942 0.00004 0.00129 -0.00027 0.00100 2.10042 A47 2.08752 -0.00001 -0.00029 0.00050 0.00021 2.08773 A48 2.09624 -0.00003 -0.00099 -0.00023 -0.00121 2.09503 A49 2.09403 -0.00003 -0.00049 -0.00003 -0.00053 2.09350 A50 2.09100 -0.00004 -0.00004 -0.00008 -0.00012 2.09089 A51 2.09796 0.00007 0.00049 0.00012 0.00062 2.09857 A52 2.09224 -0.00000 0.00023 -0.00019 0.00004 2.09229 A53 2.09622 -0.00001 -0.00109 -0.00013 -0.00123 2.09499 A54 2.09470 0.00001 0.00088 0.00031 0.00119 2.09589 A55 2.14790 -0.00084 -0.00135 -0.00413 -0.00557 2.14232 A56 2.05640 0.00088 0.00404 0.00212 0.00606 2.06246 A57 2.07834 -0.00005 -0.00256 0.00117 -0.00144 2.07690 A58 2.10111 0.00004 0.00132 0.00032 0.00165 2.10276 A59 2.10629 0.00007 -0.00093 -0.00030 -0.00125 2.10505 A60 2.07577 -0.00011 -0.00039 0.00001 -0.00040 2.07538 A61 2.09957 -0.00007 0.00041 -0.00067 -0.00025 2.09931 A62 2.09143 0.00000 -0.00062 0.00091 0.00028 2.09170 A63 2.09216 0.00006 0.00018 -0.00024 -0.00009 2.09207 A64 2.09849 -0.00010 -0.00029 -0.00080 -0.00109 2.09740 A65 2.08723 0.00001 0.00121 -0.00034 0.00087 2.08810 A66 2.09746 0.00010 -0.00092 0.00115 0.00023 2.09769 A67 2.09878 0.00019 0.00137 0.00001 0.00138 2.10016 A68 2.08400 -0.00012 0.00006 -0.00097 -0.00092 2.08308 A69 2.10038 -0.00007 -0.00144 0.00097 -0.00048 2.09990 A70 2.08992 -0.00001 -0.00035 0.00016 -0.00020 2.08972 A71 2.09518 0.00008 0.00000 0.00032 0.00032 2.09550 A72 2.09807 -0.00007 0.00033 -0.00044 -0.00010 2.09797 A73 2.15649 -0.00293 0.00369 -0.02055 -0.01729 2.13920 A74 2.04650 0.00265 -0.00129 0.01892 0.01717 2.06367 A75 2.08015 0.00029 -0.00177 0.00172 -0.00023 2.07992 A76 2.10195 -0.00026 0.00078 -0.00069 0.00020 2.10215 A77 2.10379 0.00024 0.00227 -0.00102 0.00118 2.10497 A78 2.07744 0.00002 -0.00302 0.00171 -0.00138 2.07606 A79 2.09676 0.00007 0.00150 -0.00082 0.00077 2.09753 A80 2.09039 -0.00001 -0.00200 0.00189 -0.00021 2.09017 A81 2.09568 -0.00006 0.00067 -0.00084 -0.00027 2.09541 A82 2.09513 0.00015 0.00003 -0.00001 0.00003 2.09515 A83 2.09044 -0.00031 -0.00052 -0.00088 -0.00141 2.08903 A84 2.09762 0.00016 0.00049 0.00090 0.00139 2.09900 A85 2.10026 -0.00007 0.00046 -0.00048 0.00000 2.10026 A86 2.08600 0.00004 0.00104 -0.00042 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-0.00882 -0.00008 0.00638 -0.00770 -0.00132 -0.01014 D160 3.11862 -0.00005 0.00155 -0.00499 -0.00343 3.11519 D161 -3.05544 -0.00016 0.00633 -0.00799 -0.00167 -3.05711 D162 0.08416 0.00005 -0.00090 0.00553 0.00463 0.08878 D163 0.01743 0.00005 -0.00778 0.00592 -0.00185 0.01558 D164 -3.12616 0.00026 -0.01501 0.01945 0.00445 -3.12171 D165 -0.00402 0.00004 -0.00129 0.00374 0.00245 -0.00157 D166 3.13521 0.00004 -0.00314 0.00398 0.00083 3.13604 D167 -3.13141 0.00002 0.00353 0.00101 0.00454 -3.12686 D168 0.00782 0.00002 0.00168 0.00124 0.00292 0.01075 D169 -0.01320 0.00002 0.00406 -0.00015 0.00391 -0.00929 D170 3.12783 0.00008 -0.00039 0.00429 0.00389 3.13172 D171 3.13039 -0.00019 0.01129 -0.01371 -0.00242 3.12797 D172 -0.01176 -0.00013 0.00684 -0.00927 -0.00244 -0.01420 D173 0.00838 0.00003 -0.00246 0.00209 -0.00037 0.00801 D174 -3.13890 -0.00002 0.00051 -0.00186 -0.00135 -3.14024 D175 -3.13084 0.00002 -0.00061 0.00185 0.00124 -3.12960 D176 0.00506 -0.00003 0.00236 -0.00209 0.00027 0.00533 D177 0.00020 -0.00006 0.00107 -0.00387 -0.00280 -0.00260 D178 -3.13570 -0.00001 -0.00191 0.00008 -0.00183 -3.13753 D179 -3.14083 -0.00012 0.00557 -0.00835 -0.00278 3.13958 D180 0.00646 -0.00007 0.00259 -0.00440 -0.00181 0.00465 D181 3.09835 0.00118 0.00286 0.04383 0.04509 -3.13975 D182 -0.05696 0.00111 -0.00941 0.05405 0.04338 -0.01357 D183 0.01367 0.00025 -0.01143 0.01264 0.00121 0.01488 D184 3.14155 0.00019 -0.02371 0.02286 -0.00050 3.14106 D185 -3.10474 -0.00116 -0.00457 -0.04157 -0.04805 3.13039 D186 0.03789 -0.00097 0.00995 -0.04620 -0.03789 0.00000 D187 -0.01377 -0.00032 0.00375 -0.01346 -0.00938 -0.02315 D188 3.12886 -0.00013 0.01827 -0.01809 0.00078 3.12964 D189 -0.00494 -0.00001 0.01061 -0.00073 0.00961 0.00467 D190 3.13671 -0.00003 -0.00041 0.00006 -0.00033 3.13638 D191 -3.13295 0.00004 0.02276 -0.01090 0.01125 -3.12169 D192 0.00871 0.00002 0.01173 -0.01011 0.00131 0.01002 D193 0.00510 0.00017 0.00477 0.00238 0.00680 0.01190 D194 3.13865 0.00017 0.00695 0.00436 0.01129 -3.13325 D195 -3.13753 -0.00002 -0.00958 0.00698 -0.00329 -3.14081 D196 -0.00398 -0.00002 -0.00739 0.00896 0.00120 -0.00278 D197 -0.00392 -0.00015 -0.00182 -0.01048 -0.01212 -0.01604 D198 3.14157 0.00001 -0.00089 -0.00215 -0.00290 3.13868 D199 3.13761 -0.00013 0.00929 -0.01128 -0.00213 3.13549 D200 -0.00008 0.00003 0.01021 -0.00295 0.00710 0.00702 D201 0.00382 0.00007 -0.00579 0.00965 0.00398 0.00780 D202 3.14151 -0.00009 -0.00669 0.00131 -0.00522 3.13629 D203 -3.12968 0.00007 -0.00800 0.00767 -0.00054 -3.13022 D204 0.00801 -0.00009 -0.00890 -0.00067 -0.00974 -0.00173 Item Value Threshold Converged? Maximum Force 0.002931 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.770109 0.001800 NO RMS Displacement 0.133348 0.001200 NO Predicted change in Energy=-1.112047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.387133 0.480923 -1.090347 2 6 0 -0.687615 1.112948 -2.687764 3 1 0 -0.599308 0.225270 -3.322491 4 1 0 -1.455319 1.745527 -3.146569 5 6 0 0.664356 1.843716 -2.645272 6 1 0 0.770631 2.392774 -3.587908 7 1 0 0.687864 2.597140 -1.852623 8 6 0 1.872283 0.917556 -2.485133 9 1 0 2.797221 1.468290 -2.687432 10 1 0 1.810633 0.093274 -3.204478 11 15 0 1.989419 0.210541 -0.770055 12 46 0 0.019678 -0.799191 0.212874 13 6 0 -2.792553 -0.490727 -1.740853 14 6 0 -4.123662 -0.063402 -1.695144 15 6 0 -2.486669 -1.733390 -2.320643 16 6 0 -5.136189 -0.874473 -2.210998 17 1 0 -4.374210 0.892961 -1.252226 18 6 0 -3.498006 -2.532763 -2.847691 19 1 0 -1.458564 -2.086446 -2.323839 20 6 0 -4.827419 -2.106488 -2.786676 21 1 0 -6.167750 -0.541429 -2.161310 22 1 0 -3.251952 -3.495228 -3.285872 23 1 0 -5.619501 -2.735228 -3.182740 24 6 0 -2.114288 1.946967 -0.275192 25 6 0 -1.896472 3.253981 -0.731404 26 6 0 -2.864406 1.750484 0.898537 27 6 0 -2.403115 4.344842 -0.022985 28 1 0 -1.335252 3.434432 -1.638199 29 6 0 -3.376413 2.842010 1.595744 30 1 0 -3.032546 0.747939 1.268495 31 6 0 -3.140705 4.141986 1.142585 32 1 0 -2.219969 5.351914 -0.384821 33 1 0 -3.953219 2.672960 2.499906 34 1 0 -3.532084 4.992251 1.693790 35 6 0 3.631200 -0.592138 -0.763255 36 6 0 4.270094 -1.011269 -1.936542 37 6 0 4.252315 -0.825694 0.476122 38 6 0 5.513219 -1.645443 -1.877678 39 1 0 3.810760 -0.846377 -2.903863 40 6 0 5.493790 -1.450968 0.529360 41 1 0 3.755703 -0.528336 1.390139 42 6 0 6.127505 -1.863419 -0.646231 43 1 0 5.998573 -1.964281 -2.795604 44 1 0 5.964406 -1.626040 1.492023 45 1 0 7.095843 -2.354106 -0.599581 46 6 0 2.264694 1.750799 0.197995 47 6 0 3.445549 2.498047 0.056249 48 6 0 1.247155 2.235282 1.029657 49 6 0 3.594286 3.710380 0.725791 50 1 0 4.250714 2.120497 -0.566091 51 6 0 1.395538 3.453019 1.694350 52 1 0 0.340494 1.653592 1.157710 53 6 0 2.567118 4.191532 1.542009 54 1 0 4.511562 4.280260 0.615864 55 1 0 0.594036 3.819102 2.327993 56 1 0 2.685159 5.137626 2.061894 57 6 0 -1.566707 -1.320974 1.391413 58 6 0 -2.545089 -2.251836 1.038275 59 6 0 -1.640563 -0.694024 2.639748 60 6 0 -3.597781 -2.541200 1.915771 61 1 0 -2.507533 -2.749543 0.075086 62 6 0 -2.696527 -0.974446 3.513301 63 1 0 -0.880347 0.025067 2.934549 64 6 0 -3.681470 -1.896236 3.151265 65 1 0 -4.356206 -3.265513 1.625281 66 1 0 -2.745548 -0.474040 4.477155 67 1 0 -4.499501 -2.118015 3.831959 68 35 0 1.411286 -2.377811 1.553410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1124010 0.0724419 0.0632019 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5602.9624819910 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5602.7389135950 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25212 LenP2D= 76930. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.75D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999734 0.022883 0.000696 0.002809 Ang= 2.64 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35902989 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25212 LenP2D= 76930. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001972573 -0.000909893 -0.002285347 2 6 -0.000679169 0.000833962 0.000088398 3 1 0.000476519 0.000019804 0.000433448 4 1 -0.000014039 -0.000357026 -0.000218758 5 6 0.000831510 0.000964629 0.000724015 6 1 -0.000420164 -0.000275565 0.000241521 7 1 0.000775807 0.000468323 -0.000155786 8 6 -0.001151118 -0.000366309 -0.000439941 9 1 0.000404717 -0.000291987 0.000365443 10 1 -0.000046118 -0.000021245 -0.000671977 11 15 -0.001498116 -0.001699177 -0.001032301 12 46 -0.002001105 0.002786890 0.003319424 13 6 0.000939022 -0.000908357 0.000826196 14 6 -0.000881680 -0.000494490 0.000237373 15 6 0.000895122 0.000442307 -0.000511691 16 6 -0.000436153 -0.000246228 0.000237583 17 1 -0.000346726 0.000585264 -0.000709769 18 6 -0.000028531 0.000213094 -0.000320929 19 1 -0.000167546 0.000009597 -0.000104980 20 6 0.000024298 -0.000028119 0.000157167 21 1 0.000387042 0.000254536 -0.000089769 22 1 0.000002860 0.000088902 0.000004804 23 1 -0.000273712 0.000059931 -0.000032714 24 6 0.000960666 -0.000561891 -0.001392014 25 6 0.000396880 0.000025649 -0.000295088 26 6 0.000155537 0.000479821 0.001125150 27 6 -0.000236165 -0.000347783 0.000171925 28 1 -0.000733609 0.000323116 0.000730520 29 6 -0.000136686 0.000006303 -0.000082269 30 1 0.000642975 0.000557703 0.000423862 31 6 0.000132528 0.000318464 -0.000303071 32 1 -0.000053109 -0.000028915 0.000128831 33 1 -0.000039939 -0.000088584 0.000041830 34 1 -0.000011797 -0.000277577 0.000109104 35 6 -0.000099581 0.000729862 -0.001593461 36 6 -0.000273243 -0.000239302 -0.000011341 37 6 0.000537934 -0.000041250 0.001224233 38 6 0.000624739 0.000317099 0.000268517 39 1 0.000468325 0.000003610 0.000693238 40 6 -0.000999611 -0.000699111 0.000663446 41 1 0.000244606 0.000414036 -0.000566232 42 6 -0.000457386 0.000037571 -0.001061748 43 1 0.000120971 0.000139989 -0.000141606 44 1 0.000090810 -0.000008842 0.000083261 45 1 0.000437035 0.000174280 -0.000012037 46 6 -0.001423574 0.000024789 0.001045455 47 6 0.000998983 -0.000439827 -0.000301637 48 6 0.000699870 -0.000368288 -0.000176244 49 6 -0.000182793 -0.000181743 -0.000047138 50 1 -0.000137218 -0.000184975 0.000337342 51 6 0.000394847 0.000105877 -0.000146777 52 1 -0.000253366 0.000260106 -0.000187146 53 6 -0.000238956 0.000638904 -0.000234580 54 1 -0.000360285 0.000033109 0.000220992 55 1 0.000240523 -0.000033048 -0.000094632 56 1 -0.000091443 0.000030411 0.000039211 57 6 -0.001775706 -0.002155166 0.003677084 58 6 0.001447676 0.000002744 -0.001122352 59 6 0.000947598 -0.000009160 -0.002689878 60 6 -0.000061392 0.000915833 0.000535885 61 1 -0.000285719 -0.000043160 -0.000802024 62 6 -0.000920127 0.000239539 0.000654873 63 1 0.000379429 -0.000755138 -0.000159448 64 6 0.000138506 -0.000806022 0.000297477 65 1 -0.000637392 0.000411508 -0.000212988 66 1 -0.000077382 -0.000066089 -0.000148880 67 1 -0.000232689 0.000112255 0.000445958 68 35 0.000893439 -0.000095549 -0.001197011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677084 RMS 0.000760689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273055 RMS 0.000502147 Search for a local minimum. Step number 11 out of a maximum of 408 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 10 11 DE= -1.07D-03 DEPred=-1.11D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 3.4878D+00 1.9706D+00 Trust test= 9.63D-01 RLast= 6.57D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00334 0.00449 0.00539 0.00556 Eigenvalues --- 0.00600 0.00730 0.00787 0.00969 0.01310 Eigenvalues --- 0.01465 0.01531 0.01565 0.01680 0.01741 Eigenvalues --- 0.01923 0.02008 0.02033 0.02039 0.02053 Eigenvalues --- 0.02060 0.02073 0.02078 0.02082 0.02083 Eigenvalues --- 0.02087 0.02089 0.02093 0.02098 0.02102 Eigenvalues --- 0.02110 0.02112 0.02118 0.02123 0.02124 Eigenvalues --- 0.02124 0.02133 0.02134 0.02137 0.02140 Eigenvalues --- 0.02142 0.02143 0.02144 0.02145 0.02149 Eigenvalues --- 0.02150 0.02153 0.02155 0.02168 0.02170 Eigenvalues --- 0.02177 0.02186 0.02204 0.02208 0.02363 Eigenvalues --- 0.02839 0.03129 0.03526 0.03964 0.04193 Eigenvalues --- 0.04589 0.04743 0.05119 0.05308 0.05961 Eigenvalues --- 0.06790 0.07143 0.07806 0.08220 0.08530 Eigenvalues --- 0.08845 0.09187 0.09327 0.10343 0.10914 Eigenvalues --- 0.12405 0.12937 0.13513 0.14122 0.15323 Eigenvalues --- 0.15716 0.15918 0.15981 0.15989 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16014 0.16021 0.16049 0.16113 Eigenvalues --- 0.17332 0.17436 0.18049 0.20163 0.21214 Eigenvalues --- 0.21789 0.21931 0.21999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22006 0.22009 0.22013 0.22030 Eigenvalues --- 0.22066 0.22636 0.23354 0.23424 0.23490 Eigenvalues --- 0.23556 0.23567 0.23647 0.24110 0.24278 Eigenvalues --- 0.24990 0.25899 0.27186 0.27417 0.28011 Eigenvalues --- 0.29433 0.32478 0.33752 0.33925 0.34044 Eigenvalues --- 0.34166 0.34232 0.34495 0.34776 0.35007 Eigenvalues --- 0.35039 0.35064 0.35095 0.35121 0.35163 Eigenvalues --- 0.35187 0.35242 0.35266 0.35267 0.35278 Eigenvalues --- 0.35283 0.35327 0.35408 0.35466 0.35478 Eigenvalues --- 0.35515 0.35707 0.35743 0.35824 0.35963 Eigenvalues --- 0.36151 0.36370 0.37163 0.40882 0.41460 Eigenvalues --- 0.41495 0.41602 0.41669 0.41731 0.41741 Eigenvalues --- 0.41893 0.42041 0.42541 0.44833 0.45067 Eigenvalues --- 0.45186 0.45212 0.45276 0.45489 0.45641 Eigenvalues --- 0.45652 0.45799 0.45902 0.46005 0.46222 Eigenvalues --- 0.46262 0.46328 0.46415 0.46584 0.46600 Eigenvalues --- 0.46758 0.46909 0.48034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.57738872D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.86997 1.18499 -1.38961 0.12398 0.21067 Iteration 1 RMS(Cart)= 0.05766908 RMS(Int)= 0.00138819 Iteration 2 RMS(Cart)= 0.00245372 RMS(Int)= 0.00071787 Iteration 3 RMS(Cart)= 0.00001568 RMS(Int)= 0.00071787 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50519 0.00071 0.00107 0.00103 0.00182 3.50701 R2 4.35712 0.00130 -0.00015 0.00493 0.00462 4.36174 R3 3.45488 0.00003 -0.00060 0.00027 -0.00033 3.45455 R4 3.45490 0.00036 0.00510 -0.00330 0.00180 3.45670 R5 2.06893 0.00024 -0.00180 0.00151 -0.00030 2.06863 R6 2.07012 -0.00032 0.00126 -0.00164 -0.00038 2.06974 R7 2.90530 -0.00009 0.00139 -0.00165 -0.00070 2.90460 R8 2.07123 0.00012 -0.00045 0.00045 -0.00000 2.07123 R9 2.06707 0.00033 -0.00144 0.00225 0.00081 2.06787 R10 2.89227 0.00129 -0.00453 0.01099 0.00660 2.89887 R11 2.06987 -0.00038 0.00077 -0.00141 -0.00064 2.06923 R12 2.07069 -0.00040 0.00084 -0.00186 -0.00102 2.06967 R13 3.51260 -0.00012 0.00211 0.00102 0.00332 3.51592 R14 4.57672 -0.00002 -0.01054 -0.00556 -0.01569 4.56103 R15 3.45349 -0.00104 0.00423 -0.00623 -0.00200 3.45149 R16 3.47694 -0.00021 0.00624 -0.00522 0.00102 3.47795 R17 3.86255 -0.00078 0.00146 -0.00276 -0.00130 3.86125 R18 4.71510 0.00022 -0.01342 0.01661 0.00319 4.71830 R19 2.64329 -0.00116 0.00201 -0.00358 -0.00157 2.64171 R20 2.65500 -0.00102 0.00188 -0.00214 -0.00027 2.65473 R21 2.63829 -0.00009 0.00072 -0.00060 0.00012 2.63841 R22 2.04718 0.00076 -0.00185 0.00281 0.00096 2.04814 R23 2.63180 -0.00035 0.00055 -0.00094 -0.00039 2.63140 R24 2.05421 0.00015 -0.00071 0.00056 -0.00015 2.05406 R25 2.63521 -0.00004 -0.00115 0.00057 -0.00058 2.63463 R26 2.05060 0.00046 -0.00132 0.00170 0.00038 2.05098 R27 2.64073 -0.00018 0.00038 -0.00047 -0.00009 2.64064 R28 2.05180 -0.00008 0.00027 -0.00035 -0.00008 2.05171 R29 2.05240 -0.00026 0.00096 -0.00105 -0.00009 2.05231 R30 2.64822 0.00041 0.00130 -0.00060 0.00070 2.64892 R31 2.65836 -0.00096 0.00169 -0.00242 -0.00074 2.65762 R32 2.63786 -0.00042 0.00141 -0.00137 0.00003 2.63789 R33 2.04388 0.00102 -0.00413 0.00528 0.00116 2.04504 R34 2.63187 -0.00006 -0.00036 -0.00044 -0.00079 2.63107 R35 2.04426 -0.00053 -0.00046 -0.00014 -0.00061 2.04365 R36 2.63462 0.00010 -0.00110 0.00108 -0.00002 2.63460 R37 2.05160 0.00004 -0.00011 0.00016 0.00005 2.05165 R38 2.63943 -0.00008 -0.00085 0.00081 -0.00004 2.63939 R39 2.05172 -0.00005 0.00064 -0.00047 0.00017 2.05188 R40 2.05273 -0.00029 0.00095 -0.00113 -0.00018 2.05255 R41 2.64593 0.00008 0.00140 -0.00091 0.00053 2.64646 R42 2.65665 -0.00069 -0.00206 -0.00043 -0.00245 2.65421 R43 2.63954 -0.00052 0.00100 -0.00176 -0.00076 2.63878 R44 2.04744 0.00082 -0.00389 0.00454 0.00065 2.04809 R45 2.62873 0.00070 -0.00065 0.00172 0.00108 2.62981 R46 2.04446 0.00073 -0.00063 0.00215 0.00153 2.04599 R47 2.63298 0.00052 -0.00051 0.00135 0.00079 2.63378 R48 2.05261 -0.00022 0.00084 -0.00096 -0.00013 2.05248 R49 2.64138 -0.00083 0.00117 -0.00218 -0.00105 2.64033 R50 2.05177 -0.00011 0.00045 -0.00047 -0.00002 2.05174 R51 2.05332 -0.00046 0.00116 -0.00170 -0.00054 2.05277 R52 2.65430 -0.00085 0.00264 -0.00285 -0.00022 2.65408 R53 2.64681 0.00072 -0.00133 0.00248 0.00115 2.64796 R54 2.63219 0.00020 -0.00022 0.00015 -0.00007 2.63212 R55 2.05115 0.00038 -0.00136 0.00125 -0.00010 2.05105 R56 2.63664 0.00049 -0.00148 0.00171 0.00023 2.63687 R57 2.04998 -0.00030 0.00084 -0.00008 0.00076 2.05073 R58 2.64075 0.00055 -0.00093 0.00181 0.00088 2.64163 R59 2.05124 0.00037 -0.00111 0.00136 0.00024 2.05148 R60 2.63290 0.00082 -0.00247 0.00269 0.00021 2.63312 R61 2.05096 0.00020 -0.00034 0.00064 0.00031 2.05127 R62 2.05217 0.00003 0.00010 0.00008 0.00018 2.05235 R63 2.63780 0.00001 0.00208 -0.00004 0.00208 2.63988 R64 2.64350 0.00181 -0.00002 0.00090 0.00090 2.64440 R65 2.64689 -0.00119 0.00066 -0.00230 -0.00165 2.64524 R66 2.05003 -0.00070 0.00273 -0.00450 -0.00177 2.04826 R67 2.64345 -0.00126 0.00354 -0.00353 0.00002 2.64347 R68 2.05444 -0.00071 0.00104 -0.00238 -0.00135 2.05310 R69 2.63847 -0.00104 0.00263 -0.00352 -0.00094 2.63754 R70 2.05644 -0.00078 0.00210 -0.00274 -0.00064 2.05580 R71 2.63945 -0.00024 -0.00037 -0.00033 -0.00072 2.63874 R72 2.05435 0.00010 -0.00101 0.00052 -0.00049 2.05386 R73 2.05425 -0.00048 0.00158 -0.00181 -0.00022 2.05403 A1 2.03291 -0.00087 0.01137 -0.00107 0.00887 2.04179 A2 1.73612 0.00057 -0.00366 -0.00169 -0.00548 1.73064 A3 1.83459 -0.00105 0.00178 -0.01161 -0.00906 1.82553 A4 1.95528 0.00031 0.00141 0.02110 0.02283 1.97811 A5 2.02180 0.00194 -0.01283 -0.00487 -0.01718 2.00462 A6 1.85362 -0.00122 0.00266 -0.00256 -0.00001 1.85361 A7 1.82702 -0.00037 -0.00129 0.00326 0.00263 1.82966 A8 1.86833 -0.00020 -0.00127 -0.00287 -0.00327 1.86506 A9 2.05986 0.00065 0.00718 -0.00149 0.00332 2.06318 A10 1.85658 -0.00010 0.00095 -0.00417 -0.00356 1.85302 A11 1.90761 0.00008 -0.00625 0.00735 0.00162 1.90923 A12 1.93197 -0.00013 0.00021 -0.00228 -0.00133 1.93065 A13 1.87508 0.00037 -0.00134 -0.00029 -0.00109 1.87398 A14 1.94585 -0.00022 0.00584 -0.00851 -0.00278 1.94307 A15 1.99247 -0.00073 -0.00209 -0.00020 -0.00301 1.98946 A16 1.85052 -0.00005 0.00065 -0.00041 0.00014 1.85066 A17 1.89293 -0.00007 0.00332 -0.00498 -0.00135 1.89158 A18 1.90077 0.00074 -0.00610 0.01404 0.00810 1.90887 A19 1.92076 -0.00010 0.00201 0.00227 0.00430 1.92507 A20 1.91996 -0.00028 -0.00116 -0.00255 -0.00306 1.91690 A21 1.95675 0.00094 -0.00566 0.01228 0.00537 1.96212 A22 1.88020 0.00010 0.00221 -0.00417 -0.00213 1.87807 A23 1.88436 -0.00008 -0.00370 0.00468 0.00170 1.88606 A24 1.89985 -0.00061 0.00659 -0.01316 -0.00654 1.89331 A25 2.07351 -0.00061 -0.00179 -0.00673 -0.00899 2.06451 A26 1.79991 0.00015 0.00517 -0.00681 -0.00128 1.79863 A27 1.74820 -0.00021 0.00421 0.00109 0.00525 1.75345 A28 2.14840 0.00021 -0.00490 0.00100 -0.00397 2.14443 A29 1.83088 0.00099 -0.00501 0.01426 0.00958 1.84046 A30 1.80423 -0.00062 0.00449 -0.00067 0.00372 1.80795 A31 1.60617 0.00072 0.00083 0.00481 0.00400 1.61017 A32 1.56488 -0.00059 0.00950 0.00205 0.00498 1.56986 A33 3.04392 -0.00122 0.02272 -0.02327 0.00001 3.04393 A34 2.90299 0.00115 0.02550 0.00781 0.03288 2.93587 A35 1.59902 0.00010 -0.02243 0.01122 -0.00222 1.59680 A36 1.53237 -0.00009 0.00170 -0.01437 -0.01000 1.52236 A37 2.16223 -0.00207 0.00499 -0.00853 -0.00349 2.15874 A38 2.03705 0.00158 -0.00372 0.00663 0.00296 2.04000 A39 2.08390 0.00049 -0.00138 0.00190 0.00054 2.08443 A40 2.09510 0.00000 -0.00007 0.00006 -0.00003 2.09507 A41 2.09804 -0.00049 0.00035 -0.00342 -0.00307 2.09496 A42 2.09001 0.00049 -0.00022 0.00331 0.00309 2.09310 A43 2.10104 -0.00014 0.00069 -0.00098 -0.00030 2.10074 A44 2.08793 -0.00005 0.00103 -0.00022 0.00082 2.08875 A45 2.09355 0.00019 -0.00163 0.00114 -0.00049 2.09307 A46 2.10042 -0.00026 0.00081 -0.00102 -0.00022 2.10020 A47 2.08773 0.00004 -0.00004 -0.00011 -0.00014 2.08759 A48 2.09503 0.00022 -0.00077 0.00112 0.00035 2.09538 A49 2.09350 0.00000 -0.00020 0.00008 -0.00012 2.09338 A50 2.09089 -0.00001 -0.00012 -0.00015 -0.00028 2.09061 A51 2.09857 0.00000 0.00032 0.00009 0.00042 2.09899 A52 2.09229 -0.00009 0.00014 0.00002 0.00016 2.09245 A53 2.09499 0.00016 -0.00062 0.00066 0.00004 2.09504 A54 2.09589 -0.00007 0.00049 -0.00070 -0.00021 2.09568 A55 2.14232 -0.00214 -0.00014 -0.00846 -0.00858 2.13374 A56 2.06246 0.00227 0.00351 0.00516 0.00869 2.07115 A57 2.07690 -0.00012 -0.00318 0.00290 -0.00026 2.07664 A58 2.10276 0.00008 0.00165 -0.00122 0.00041 2.10317 A59 2.10505 0.00021 -0.00036 0.00074 0.00037 2.10542 A60 2.07538 -0.00029 -0.00131 0.00050 -0.00082 2.07456 A61 2.09931 0.00019 0.00114 -0.00140 -0.00028 2.09903 A62 2.09170 0.00011 -0.00049 0.00136 0.00084 2.09255 A63 2.09207 -0.00029 -0.00067 0.00019 -0.00050 2.09157 A64 2.09740 -0.00001 -0.00009 -0.00037 -0.00046 2.09694 A65 2.08810 -0.00014 0.00087 -0.00120 -0.00033 2.08777 A66 2.09769 0.00015 -0.00077 0.00156 0.00079 2.09848 A67 2.10016 0.00007 0.00106 -0.00014 0.00093 2.10109 A68 2.08308 -0.00013 0.00005 -0.00096 -0.00091 2.08217 A69 2.09990 0.00006 -0.00111 0.00111 -0.00001 2.09989 A70 2.08972 -0.00020 -0.00066 0.00026 -0.00040 2.08932 A71 2.09550 0.00017 0.00038 0.00029 0.00067 2.09617 A72 2.09797 0.00003 0.00027 -0.00054 -0.00027 2.09770 A73 2.13920 -0.00119 0.00188 -0.01022 -0.00868 2.13052 A74 2.06367 0.00090 -0.00065 0.00822 0.00720 2.07087 A75 2.07992 0.00028 -0.00094 0.00169 0.00060 2.08052 A76 2.10215 -0.00027 0.00004 -0.00135 -0.00123 2.10092 A77 2.10497 0.00013 0.00218 -0.00042 0.00169 2.10666 A78 2.07606 0.00014 -0.00218 0.00178 -0.00047 2.07559 A79 2.09753 -0.00008 0.00133 -0.00087 0.00052 2.09806 A80 2.09017 -0.00003 -0.00221 0.00142 -0.00089 2.08929 A81 2.09541 0.00012 0.00103 -0.00052 0.00042 2.09583 A82 2.09515 0.00018 0.00035 0.00071 0.00107 2.09622 A83 2.08903 -0.00017 -0.00085 -0.00086 -0.00171 2.08731 A84 2.09900 -0.00001 0.00051 0.00015 0.00065 2.09965 A85 2.10026 -0.00007 0.00018 -0.00063 -0.00044 2.09983 A86 2.08662 0.00001 0.00042 0.00015 0.00057 2.08718 A87 2.09626 0.00006 -0.00058 0.00046 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0.02890 0.00352 -1.74012 D17 1.16111 0.00143 0.00083 0.03761 0.03820 1.19931 D18 2.26019 -0.00002 -0.03828 0.01718 -0.02071 2.23947 D19 -1.80644 0.00025 0.00892 0.00280 0.01108 -1.79536 D20 1.33001 0.00038 0.00785 0.00485 0.01204 1.34205 D21 2.31744 0.00079 -0.00282 -0.00485 -0.00709 2.31035 D22 -0.82929 0.00092 -0.00389 -0.00281 -0.00613 -0.83542 D23 0.09407 -0.00100 0.01029 -0.01103 -0.00065 0.09342 D24 -3.05266 -0.00088 0.00922 -0.00898 0.00030 -3.05236 D25 -0.18708 -0.00056 -0.00464 -0.05282 -0.05727 -0.24435 D26 3.01410 -0.00084 -0.00975 -0.04484 -0.05436 2.95973 D27 2.08334 -0.00116 0.00248 -0.06796 -0.06578 2.01756 D28 -0.99867 -0.00144 -0.00263 -0.05998 -0.06287 -1.06154 D29 -2.01678 -0.00037 -0.00220 -0.04573 -0.04790 -2.06467 D30 1.18440 -0.00065 -0.00731 -0.03775 -0.04499 1.13941 D31 -2.85206 -0.00037 -0.01478 -0.01434 -0.02931 -2.88137 D32 -0.83163 -0.00033 -0.01162 -0.01959 -0.03127 -0.86290 D33 1.33145 -0.00008 -0.01670 -0.00773 -0.02497 1.30648 D34 1.34764 -0.00040 -0.01318 -0.02358 -0.03650 1.31115 D35 -2.91512 -0.00036 -0.01002 -0.02883 -0.03846 -2.95357 D36 -0.75203 -0.00011 -0.01510 -0.01697 -0.03216 -0.78419 D37 -0.69167 -0.00024 -0.01064 -0.02158 -0.03235 -0.72402 D38 1.32876 -0.00021 -0.00748 -0.02683 -0.03432 1.29444 D39 -2.79134 0.00004 -0.01256 -0.01497 -0.02802 -2.81936 D40 2.91998 -0.00028 -0.01428 -0.00809 -0.02177 2.89821 D41 0.85099 -0.00017 -0.01750 -0.00279 -0.01990 0.83109 D42 -1.26565 0.00017 -0.02124 0.00746 -0.01306 -1.27871 D43 0.83032 -0.00023 -0.01364 -0.00407 -0.01752 0.81280 D44 -1.23868 -0.00012 -0.01686 0.00123 -0.01565 -1.25433 D45 2.92787 0.00022 -0.02060 0.01148 -0.00881 2.91906 D46 -1.17610 -0.00052 -0.01300 -0.00834 -0.02125 -1.19735 D47 3.03809 -0.00041 -0.01622 -0.00305 -0.01938 3.01871 D48 0.92145 -0.00007 -0.01996 0.00721 -0.01254 0.90891 D49 0.86189 -0.00006 0.02742 -0.00675 0.02098 0.88287 D50 -2.97471 -0.00018 0.02410 -0.01985 0.00453 -2.97018 D51 -1.11686 -0.00085 0.03146 -0.02198 0.00969 -1.10717 D52 2.98050 0.00035 0.02384 0.00695 0.03094 3.01143 D53 -0.85610 0.00023 0.02051 -0.00615 0.01449 -0.84161 D54 1.00175 -0.00045 0.02787 -0.00828 0.01965 1.02140 D55 -1.26628 0.00010 0.02802 -0.00247 0.02586 -1.24042 D56 1.18031 -0.00002 0.02470 -0.01558 0.00941 1.18972 D57 3.03816 -0.00069 0.03206 -0.01770 0.01457 3.05273 D58 -0.45095 0.00030 -0.00181 0.00170 -0.00082 -0.45177 D59 -2.14247 -0.00077 -0.03384 -0.03115 -0.06533 -2.20780 D60 2.61650 -0.00061 0.01371 -0.01522 0.00075 2.61726 D61 -2.75287 0.00057 -0.00219 0.02172 0.01864 -2.73423 D62 1.83879 -0.00049 -0.03422 -0.01113 -0.04586 1.79293 D63 0.31457 -0.00033 0.01333 0.00480 0.02022 0.33479 D64 1.48246 0.00042 -0.00080 0.00956 0.00779 1.49025 D65 -0.20906 -0.00065 -0.03283 -0.02328 -0.05672 -0.26578 D66 -1.73328 -0.00049 0.01473 -0.00736 0.00937 -1.72391 D67 -0.40970 -0.00010 -0.05689 0.00762 -0.04926 -0.45896 D68 2.76239 -0.00004 -0.04450 0.01948 -0.02499 2.73740 D69 1.99792 -0.00065 -0.05866 -0.01049 -0.06924 1.92868 D70 -1.11317 -0.00060 -0.04626 0.00138 -0.04498 -1.15815 D71 -2.22463 0.00027 -0.06438 0.00871 -0.05560 -2.28023 D72 0.94747 0.00032 -0.05199 0.02057 -0.03134 0.91613 D73 -1.16299 -0.00006 -0.00816 0.01872 0.01030 -1.15269 D74 1.90823 -0.00006 -0.01149 0.02157 0.00980 1.91803 D75 2.96197 0.00032 -0.00613 0.02009 0.01412 2.97609 D76 -0.25000 0.00031 -0.00946 0.02294 0.01362 -0.23638 D77 0.69139 -0.00012 -0.00031 0.01167 0.01150 0.70289 D78 -2.52058 -0.00012 -0.00363 0.01452 0.01100 -2.50958 D79 1.32895 -0.00132 -0.09172 -0.00123 -0.09325 1.23570 D80 -1.82532 -0.00150 -0.05409 0.01043 -0.04452 -1.86984 D81 3.02539 -0.00012 -0.06184 0.03176 -0.02957 2.99582 D82 -0.12888 -0.00030 -0.02421 0.04342 0.01916 -0.10972 D83 -1.72559 -0.00030 -0.11527 0.01864 -0.09600 -1.82159 D84 1.40332 -0.00048 -0.07764 0.03030 -0.04726 1.35605 D85 -3.13618 -0.00008 0.00131 -0.00375 -0.00249 -3.13866 D86 -0.00394 -0.00014 0.00571 -0.00979 -0.00411 -0.00805 D87 0.01068 -0.00021 0.00240 -0.00586 -0.00347 0.00721 D88 -3.14027 -0.00027 0.00680 -0.01190 -0.00510 3.13782 D89 -3.13473 0.00004 0.00011 0.00176 0.00181 -3.13293 D90 0.04592 0.00002 -0.00245 0.00339 0.00089 0.04680 D91 0.00196 0.00015 -0.00098 0.00367 0.00271 0.00467 D92 -3.10057 0.00012 -0.00353 0.00530 0.00179 -3.09878 D93 -0.01191 0.00010 -0.00150 0.00343 0.00192 -0.00999 D94 3.12893 0.00004 0.00010 -0.00026 -0.00017 3.12876 D95 3.13900 0.00017 -0.00589 0.00948 0.00358 -3.14061 D96 -0.00335 0.00011 -0.00429 0.00578 0.00149 -0.00186 D97 -0.01344 0.00001 -0.00136 0.00100 -0.00037 -0.01381 D98 -3.13243 -0.00005 -0.00131 -0.00001 -0.00132 -3.13375 D99 3.08897 0.00003 0.00128 -0.00067 0.00059 3.08955 D100 -0.03002 -0.00003 0.00132 -0.00168 -0.00037 -0.03039 D101 0.00040 0.00006 -0.00085 0.00128 0.00044 0.00084 D102 3.13720 -0.00002 0.00051 -0.00195 -0.00144 3.13576 D103 -3.14044 0.00013 -0.00245 0.00499 0.00254 -3.13790 D104 -0.00363 0.00004 -0.00110 0.00176 0.00065 -0.00298 D105 0.01226 -0.00012 0.00227 -0.00349 -0.00121 0.01104 D106 -3.12455 -0.00004 0.00093 -0.00026 0.00067 -3.12388 D107 3.13114 -0.00006 0.00222 -0.00247 -0.00026 3.13088 D108 -0.00566 0.00003 0.00088 0.00075 0.00162 -0.00404 D109 -3.06860 -0.00008 0.00275 0.00446 0.00717 -3.06143 D110 0.07498 -0.00032 0.00670 -0.00979 -0.00313 0.07185 D111 0.01294 0.00028 0.00805 -0.00352 0.00455 0.01748 D112 -3.12667 0.00003 0.01200 -0.01777 -0.00576 -3.13242 D113 3.08014 -0.00005 -0.00313 -0.00238 -0.00552 3.07461 D114 -0.04664 -0.00030 0.00250 -0.01413 -0.01163 -0.05827 D115 -0.00416 -0.00024 -0.00810 0.00569 -0.00241 -0.00657 D116 -3.13094 -0.00049 -0.00247 -0.00605 -0.00852 -3.13946 D117 -0.00828 -0.00014 -0.00289 -0.00114 -0.00404 -0.01232 D118 3.13372 -0.00011 -0.00194 -0.00296 -0.00491 3.12882 D119 3.13135 0.00010 -0.00677 0.01287 0.00608 3.13743 D120 -0.00983 0.00013 -0.00583 0.01105 0.00522 -0.00461 D121 -0.00932 0.00007 0.00298 -0.00322 -0.00024 -0.00956 D122 -3.14154 -0.00001 0.00280 -0.00494 -0.00213 3.13952 D123 3.11746 0.00033 -0.00265 0.00853 0.00588 3.12333 D124 -0.01476 0.00024 -0.00283 0.00682 0.00399 -0.01077 D125 -0.00529 -0.00003 -0.00235 0.00370 0.00134 -0.00394 D126 3.13900 0.00006 0.00048 0.00068 0.00116 3.14016 D127 3.13589 -0.00006 -0.00330 0.00553 0.00221 3.13811 D128 -0.00301 0.00004 -0.00047 0.00251 0.00203 -0.00098 D129 0.01407 0.00007 0.00230 -0.00151 0.00079 0.01486 D130 -3.13022 -0.00003 -0.00054 0.00152 0.00098 -3.12924 D131 -3.13699 0.00015 0.00248 0.00021 0.00270 -3.13429 D132 0.00191 0.00006 -0.00036 0.00324 0.00288 0.00479 D133 -3.11834 0.00002 0.01090 0.00756 0.01821 -3.10013 D134 0.02686 -0.00005 0.01680 0.00390 0.02051 0.04737 D135 -0.00752 -0.00003 -0.00180 -0.00431 -0.00608 -0.01359 D136 3.13768 -0.00009 0.00410 -0.00797 -0.00378 3.13390 D137 3.12590 -0.00005 -0.01120 -0.00759 -0.01904 3.10686 D138 -0.00251 -0.00012 -0.01571 -0.01076 -0.02665 -0.02916 D139 0.01374 0.00003 0.00058 0.00408 0.00469 0.01843 D140 -3.11467 -0.00004 -0.00392 0.00091 -0.00292 -3.11759 D141 -0.00168 0.00001 0.00226 0.00205 0.00425 0.00257 D142 -3.14006 -0.00001 0.00255 0.00035 0.00289 -3.13717 D143 3.13636 0.00007 -0.00356 0.00564 0.00200 3.13836 D144 -0.00202 0.00006 -0.00327 0.00394 0.00064 -0.00138 D145 -0.01082 -0.00001 0.00018 -0.00160 -0.00147 -0.01229 D146 3.14126 0.00001 -0.00104 -0.00004 -0.00109 3.14017 D147 3.11755 0.00005 0.00463 0.00159 0.00616 3.12371 D148 -0.01355 0.00007 0.00341 0.00316 0.00654 -0.00701 D149 0.00475 0.00001 -0.00148 0.00048 -0.00098 0.00377 D150 -3.13853 -0.00005 -0.00034 -0.00268 -0.00299 -3.14152 D151 -3.14007 0.00002 -0.00177 0.00218 0.00039 -3.13968 D152 -0.00017 -0.00003 -0.00063 -0.00097 -0.00162 -0.00179 D153 0.00151 -0.00001 0.00025 -0.00068 -0.00041 0.00110 D154 -3.13840 0.00005 -0.00089 0.00247 0.00160 -3.13679 D155 3.13255 -0.00002 0.00149 -0.00226 -0.00079 3.13176 D156 -0.00735 0.00003 0.00035 0.00089 0.00122 -0.00613 D157 3.06138 0.00002 -0.00143 0.00116 -0.00037 3.06101 D158 -0.09648 0.00007 -0.00508 0.00572 0.00056 -0.09592 D159 -0.01014 -0.00000 0.00188 -0.00166 0.00022 -0.00991 D160 3.11519 0.00005 -0.00177 0.00291 0.00115 3.11634 D161 -3.05711 0.00009 0.00041 -0.00036 -0.00007 -3.05718 D162 0.08878 0.00010 -0.00289 0.00656 0.00358 0.09236 D163 0.01558 0.00005 -0.00265 0.00228 -0.00036 0.01522 D164 -3.12171 0.00005 -0.00595 0.00920 0.00328 -3.11843 D165 -0.00157 -0.00004 -0.00028 -0.00021 -0.00051 -0.00208 D166 3.13604 0.00003 -0.00175 0.00302 0.00127 3.13732 D167 -3.12686 -0.00009 0.00335 -0.00477 -0.00145 -3.12832 D168 0.01075 -0.00001 0.00189 -0.00153 0.00033 0.01108 D169 -0.00929 -0.00004 0.00183 -0.00103 0.00078 -0.00851 D170 3.13172 -0.00003 -0.00016 0.00156 0.00140 3.13312 D171 3.12797 -0.00005 0.00513 -0.00798 -0.00289 3.12509 D172 -0.01420 -0.00003 0.00314 -0.00539 -0.00227 -0.01647 D173 0.00801 0.00004 -0.00054 0.00147 0.00094 0.00895 D174 -3.14024 0.00004 -0.00001 0.00096 0.00097 -3.13928 D175 -3.12960 -0.00003 0.00093 -0.00176 -0.00085 -3.13045 D176 0.00533 -0.00003 0.00146 -0.00227 -0.00082 0.00452 D177 -0.00260 0.00000 -0.00024 -0.00084 -0.00107 -0.00367 D178 -3.13753 0.00000 -0.00077 -0.00033 -0.00110 -3.13862 D179 3.13958 -0.00001 0.00177 -0.00345 -0.00169 3.13788 D180 0.00465 -0.00002 0.00123 -0.00294 -0.00172 0.00293 D181 -3.13975 0.00022 0.03600 0.03301 0.06645 -3.07330 D182 -0.01357 0.00017 0.02640 0.03866 0.06304 0.04947 D183 0.01488 0.00040 -0.00463 0.02102 0.01638 0.03126 D184 3.14106 0.00034 -0.01424 0.02668 0.01297 -3.12916 D185 3.13039 -0.00001 -0.02947 -0.02908 -0.06172 3.06868 D186 0.00000 -0.00022 -0.02062 -0.03557 -0.05887 -0.05887 D187 -0.02315 -0.00017 0.00167 -0.01796 -0.01576 -0.03891 D188 3.12964 -0.00037 0.01052 -0.02445 -0.01291 3.11673 D189 0.00467 -0.00037 0.00418 -0.01052 -0.00675 -0.00208 D190 3.13638 -0.00011 -0.00108 -0.00256 -0.00357 3.13281 D191 -3.12169 -0.00032 0.01369 -0.01611 -0.00342 -3.12511 D192 0.01002 -0.00006 0.00844 -0.00816 -0.00024 0.00978 D193 0.01190 -0.00009 0.00171 0.00434 0.00543 0.01733 D194 -3.13325 -0.00010 0.00448 0.00019 0.00461 -3.12864 D195 -3.14081 0.00012 -0.00706 0.01077 0.00260 -3.13822 D196 -0.00278 0.00011 -0.00428 0.00662 0.00177 -0.00101 D197 -0.01604 0.00009 -0.00068 -0.00336 -0.00375 -0.01979 D198 3.13868 0.00011 0.00120 0.00054 0.00198 3.14065 D199 3.13549 -0.00018 0.00462 -0.01137 -0.00695 3.12854 D200 0.00702 -0.00015 0.00649 -0.00746 -0.00122 0.00580 D201 0.00780 0.00013 -0.00224 0.00644 0.00439 0.01219 D202 3.13629 0.00011 -0.00411 0.00252 -0.00133 3.13496 D203 -3.13022 0.00014 -0.00504 0.01061 0.00521 -3.12500 D204 -0.00173 0.00012 -0.00691 0.00669 -0.00050 -0.00223 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.260459 0.001800 NO RMS Displacement 0.057910 0.001200 NO Predicted change in Energy=-8.042258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.392119 0.468882 -1.080389 2 6 0 -0.709247 1.105673 -2.684222 3 1 0 -0.647787 0.225272 -3.331851 4 1 0 -1.476837 1.753061 -3.121581 5 6 0 0.652078 1.818985 -2.662153 6 1 0 0.759722 2.348197 -3.615917 7 1 0 0.685966 2.587914 -1.884318 8 6 0 1.848784 0.873790 -2.495694 9 1 0 2.781392 1.396296 -2.732830 10 1 0 1.755780 0.030970 -3.188890 11 15 0 1.987471 0.202260 -0.766117 12 46 0 0.027565 -0.785825 0.237824 13 6 0 -2.811844 -0.484302 -1.726647 14 6 0 -4.135049 -0.036499 -1.673536 15 6 0 -2.527899 -1.731099 -2.308369 16 6 0 -5.162492 -0.829642 -2.187948 17 1 0 -4.365609 0.922276 -1.223782 18 6 0 -3.553723 -2.512988 -2.833092 19 1 0 -1.505902 -2.101163 -2.315982 20 6 0 -4.875663 -2.064904 -2.767266 21 1 0 -6.188618 -0.480479 -2.132289 22 1 0 -3.324490 -3.478334 -3.273940 23 1 0 -5.679171 -2.680375 -3.161018 24 6 0 -2.098167 1.944472 -0.261780 25 6 0 -1.813066 3.247437 -0.692932 26 6 0 -2.894239 1.764542 0.883524 27 6 0 -2.294383 4.349530 0.015797 28 1 0 -1.210292 3.416654 -1.575633 29 6 0 -3.382428 2.867401 1.579144 30 1 0 -3.121720 0.765790 1.230348 31 6 0 -3.077575 4.162404 1.153912 32 1 0 -2.054924 5.352415 -0.324205 33 1 0 -3.997195 2.710339 2.460267 34 1 0 -3.450602 5.020451 1.705598 35 6 0 3.619017 -0.618679 -0.771914 36 6 0 4.196064 -1.117868 -1.946254 37 6 0 4.281099 -0.809827 0.451957 38 6 0 5.422956 -1.783231 -1.902557 39 1 0 3.702722 -0.990346 -2.902801 40 6 0 5.506418 -1.468468 0.489822 41 1 0 3.831528 -0.446919 1.367601 42 6 0 6.080724 -1.957581 -0.686236 43 1 0 5.860956 -2.161644 -2.821593 44 1 0 6.010033 -1.609517 1.441294 45 1 0 7.035206 -2.475048 -0.651663 46 6 0 2.288713 1.756324 0.172717 47 6 0 3.465703 2.502049 -0.003796 48 6 0 1.288625 2.252625 1.019468 49 6 0 3.628691 3.723343 0.645768 50 1 0 4.257528 2.117116 -0.638510 51 6 0 1.450950 3.479289 1.664452 52 1 0 0.386150 1.670918 1.177014 53 6 0 2.618577 4.216184 1.476958 54 1 0 4.543405 4.291222 0.506718 55 1 0 0.662811 3.852608 2.310786 56 1 0 2.747588 5.169801 1.980436 57 6 0 -1.554950 -1.352285 1.399626 58 6 0 -2.564833 -2.226771 0.991070 59 6 0 -1.626279 -0.774971 2.672347 60 6 0 -3.653082 -2.491635 1.830718 61 1 0 -2.526190 -2.695529 0.014547 62 6 0 -2.718032 -1.032161 3.508263 63 1 0 -0.837075 -0.110988 3.013909 64 6 0 -3.738499 -1.886401 3.085486 65 1 0 -4.437118 -3.168196 1.497494 66 1 0 -2.767168 -0.567885 4.489738 67 1 0 -4.584011 -2.091470 3.737025 68 35 0 1.428970 -2.337172 1.602912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1125427 0.0723941 0.0631098 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5602.2317110633 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5602.0082209436 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25219 LenP2D= 76926. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.74D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 0.002317 -0.002184 0.004015 Ang= 0.59 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35941243 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25219 LenP2D= 76926. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001166193 0.000327728 -0.002553522 2 6 -0.000682730 0.000780109 0.000395485 3 1 0.000097257 -0.000236286 0.000285626 4 1 0.000099592 -0.000072354 -0.000283114 5 6 -0.000127444 -0.000647310 0.000514338 6 1 -0.000445764 -0.000249858 0.000232144 7 1 -0.000295927 -0.000500293 0.000087961 8 6 -0.000507231 0.000568035 -0.001088234 9 1 0.000376873 0.000130247 0.000260760 10 1 0.000036395 -0.000095665 -0.000239994 11 15 -0.001514680 0.000646859 -0.000865638 12 46 -0.001636478 -0.000994976 0.003308516 13 6 0.000526588 -0.001047899 0.000342642 14 6 -0.000490510 -0.000123190 0.000219039 15 6 0.000737050 0.000742234 0.000151274 16 6 -0.000202594 0.000109000 -0.000032811 17 1 0.000078796 0.000168793 -0.000254360 18 6 -0.000108327 0.000238843 -0.000108153 19 1 -0.000243357 0.000075788 -0.000026250 20 6 0.000114096 -0.000256942 0.000123051 21 1 0.000270696 0.000188126 -0.000013999 22 1 0.000058804 0.000043520 -0.000033909 23 1 -0.000243979 0.000069500 0.000020360 24 6 0.001042690 -0.000448558 -0.000343375 25 6 -0.000088483 0.000230723 -0.000641176 26 6 -0.000703546 -0.000207743 0.000893675 27 6 -0.000111468 -0.000426108 0.000095270 28 1 0.000230070 0.000464752 0.000039698 29 6 0.000297500 0.000073939 -0.000506739 30 1 0.000211844 -0.000919061 -0.000548430 31 6 0.000048777 0.000319059 -0.000196477 32 1 0.000043171 -0.000017993 0.000113990 33 1 -0.000135662 0.000044989 0.000055666 34 1 -0.000002812 -0.000243143 0.000095611 35 6 0.000820966 -0.000078085 -0.000538109 36 6 -0.000961132 -0.000111507 -0.000117554 37 6 0.000288668 0.000452630 0.000304527 38 6 0.000513589 0.000162881 0.000440580 39 1 0.000453680 -0.000065784 0.000356172 40 6 -0.000646562 -0.000421972 0.000453115 41 1 0.000201186 -0.000041112 -0.000307132 42 6 -0.000159953 0.000079565 -0.000729330 43 1 -0.000035588 0.000027816 -0.000172469 44 1 0.000128628 0.000035442 0.000055007 45 1 0.000265510 0.000133895 0.000049598 46 6 -0.000924847 0.000178549 0.000994971 47 6 0.000914636 -0.000603978 -0.000077744 48 6 0.000440279 -0.000764194 -0.000142870 49 6 0.000049951 -0.000016061 -0.000102543 50 1 -0.000121976 -0.000314884 0.000346905 51 6 0.000464109 0.000087234 -0.000200150 52 1 -0.000246508 0.000273671 0.000052622 53 6 -0.000450829 0.000434693 0.000028153 54 1 -0.000254066 0.000086465 0.000082042 55 1 0.000098950 0.000019593 0.000008149 56 1 -0.000036542 -0.000045875 0.000019054 57 6 -0.000123926 0.000226929 0.004056057 58 6 0.000561378 0.000438119 -0.001977729 59 6 0.001813566 0.001384301 -0.001648469 60 6 0.000017724 0.000040960 0.000067716 61 1 -0.000177381 0.000023808 -0.000830643 62 6 -0.001247048 -0.000038576 0.001039773 63 1 0.000239894 -0.000425717 -0.000016033 64 6 0.000451915 -0.000830183 -0.000257306 65 1 -0.000433856 0.000221659 -0.000094495 66 1 -0.000163987 -0.000003272 -0.000280891 67 1 -0.000033314 0.000203782 0.000441703 68 35 0.000397488 0.000514344 -0.000801601 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056057 RMS 0.000644696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002946689 RMS 0.000542038 Search for a local minimum. Step number 12 out of a maximum of 408 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 11 12 DE= -3.83D-04 DEPred=-8.04D-04 R= 4.76D-01 Trust test= 4.76D-01 RLast= 3.42D-01 DXMaxT set to 2.07D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00326 0.00468 0.00531 0.00591 Eigenvalues --- 0.00652 0.00743 0.00782 0.01176 0.01309 Eigenvalues --- 0.01463 0.01538 0.01640 0.01676 0.01729 Eigenvalues --- 0.01913 0.02008 0.02018 0.02040 0.02053 Eigenvalues --- 0.02061 0.02075 0.02079 0.02081 0.02085 Eigenvalues --- 0.02087 0.02089 0.02095 0.02097 0.02101 Eigenvalues --- 0.02107 0.02111 0.02121 0.02123 0.02123 Eigenvalues --- 0.02125 0.02129 0.02135 0.02137 0.02139 Eigenvalues --- 0.02141 0.02143 0.02144 0.02145 0.02146 Eigenvalues --- 0.02149 0.02152 0.02153 0.02168 0.02170 Eigenvalues --- 0.02177 0.02186 0.02204 0.02206 0.02461 Eigenvalues --- 0.02862 0.03154 0.03486 0.03901 0.04186 Eigenvalues --- 0.04591 0.04725 0.05048 0.05393 0.05998 Eigenvalues --- 0.06876 0.07004 0.07944 0.08268 0.08502 Eigenvalues --- 0.08810 0.09223 0.09569 0.10361 0.10902 Eigenvalues --- 0.12394 0.12869 0.13706 0.14326 0.15038 Eigenvalues --- 0.15511 0.15918 0.15981 0.15990 0.15997 Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16006 0.16020 0.16026 0.16033 0.16109 Eigenvalues --- 0.16811 0.17740 0.18784 0.20124 0.21234 Eigenvalues --- 0.21813 0.21872 0.21998 0.21999 0.22000 Eigenvalues --- 0.22000 0.22002 0.22010 0.22026 0.22034 Eigenvalues --- 0.22046 0.22674 0.23340 0.23417 0.23475 Eigenvalues --- 0.23555 0.23577 0.23633 0.24027 0.24276 Eigenvalues --- 0.24937 0.26525 0.27153 0.27950 0.29260 Eigenvalues --- 0.32036 0.33230 0.33755 0.33930 0.34044 Eigenvalues --- 0.34231 0.34284 0.34488 0.34764 0.35007 Eigenvalues --- 0.35039 0.35061 0.35095 0.35111 0.35143 Eigenvalues --- 0.35185 0.35241 0.35266 0.35267 0.35278 Eigenvalues --- 0.35282 0.35325 0.35401 0.35458 0.35473 Eigenvalues --- 0.35507 0.35691 0.35786 0.35815 0.36015 Eigenvalues --- 0.36311 0.36946 0.37670 0.40877 0.41424 Eigenvalues --- 0.41500 0.41600 0.41667 0.41727 0.41744 Eigenvalues --- 0.41887 0.42064 0.42233 0.44690 0.45060 Eigenvalues --- 0.45192 0.45204 0.45272 0.45485 0.45547 Eigenvalues --- 0.45659 0.45768 0.45898 0.46005 0.46223 Eigenvalues --- 0.46247 0.46277 0.46372 0.46585 0.46601 Eigenvalues --- 0.46763 0.46890 0.47385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-7.69938112D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94468 0.22110 -0.07852 -0.24949 0.33985 RFO-DIIS coefs: -0.17763 Iteration 1 RMS(Cart)= 0.04568085 RMS(Int)= 0.00053886 Iteration 2 RMS(Cart)= 0.00126885 RMS(Int)= 0.00025933 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00025933 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50701 0.00121 0.00049 0.00749 0.00766 3.51467 R2 4.36174 -0.00118 0.00147 -0.00871 -0.00682 4.35492 R3 3.45455 0.00044 -0.00108 0.00154 0.00047 3.45501 R4 3.45670 -0.00033 0.00131 -0.00125 0.00006 3.45676 R5 2.06863 0.00036 0.00045 0.00097 0.00142 2.07005 R6 2.06974 -0.00009 -0.00036 -0.00052 -0.00088 2.06885 R7 2.90460 0.00084 -0.00003 0.00265 0.00218 2.90678 R8 2.07123 0.00014 0.00022 0.00038 0.00060 2.07183 R9 2.06787 -0.00038 -0.00025 0.00014 -0.00011 2.06776 R10 2.89887 -0.00035 0.00097 0.00280 0.00314 2.90201 R11 2.06923 -0.00020 -0.00065 -0.00105 -0.00170 2.06753 R12 2.06967 -0.00006 -0.00058 -0.00041 -0.00099 2.06869 R13 3.51592 -0.00062 0.00076 -0.00459 -0.00378 3.51214 R14 4.56103 0.00012 -0.00237 -0.00591 -0.00780 4.55324 R15 3.45149 -0.00084 -0.00116 -0.00314 -0.00430 3.44719 R16 3.47795 -0.00100 -0.00146 -0.00327 -0.00473 3.47322 R17 3.86125 0.00014 0.00606 -0.00684 -0.00078 3.86047 R18 4.71830 -0.00011 0.00798 -0.01122 -0.00324 4.71506 R19 2.64171 -0.00027 -0.00096 -0.00133 -0.00228 2.63943 R20 2.65473 -0.00091 -0.00017 -0.00259 -0.00275 2.65198 R21 2.63841 -0.00008 -0.00029 -0.00013 -0.00041 2.63800 R22 2.04814 0.00026 0.00035 0.00157 0.00192 2.05006 R23 2.63140 -0.00022 -0.00037 -0.00048 -0.00085 2.63056 R24 2.05406 0.00019 0.00038 0.00037 0.00075 2.05481 R25 2.63463 0.00012 0.00052 0.00018 0.00069 2.63532 R26 2.05098 0.00032 0.00031 0.00114 0.00145 2.05244 R27 2.64064 -0.00013 -0.00069 0.00006 -0.00063 2.64001 R28 2.05171 -0.00006 -0.00008 -0.00018 -0.00026 2.05145 R29 2.05231 -0.00023 -0.00029 -0.00072 -0.00101 2.05130 R30 2.64892 0.00011 -0.00052 0.00072 0.00020 2.64912 R31 2.65762 -0.00014 -0.00004 -0.00129 -0.00133 2.65629 R32 2.63789 -0.00025 -0.00017 -0.00086 -0.00103 2.63687 R33 2.04504 -0.00005 0.00066 0.00142 0.00208 2.04712 R34 2.63107 0.00023 -0.00002 0.00041 0.00039 2.63147 R35 2.04365 0.00108 -0.00022 0.00126 0.00103 2.04468 R36 2.63460 0.00020 -0.00007 0.00051 0.00043 2.63503 R37 2.05165 0.00001 -0.00003 0.00009 0.00007 2.05172 R38 2.63939 -0.00002 0.00008 -0.00010 -0.00002 2.63937 R39 2.05188 -0.00012 -0.00016 -0.00030 -0.00046 2.05143 R40 2.05255 -0.00025 -0.00024 -0.00081 -0.00105 2.05150 R41 2.64646 0.00022 -0.00105 0.00141 0.00037 2.64682 R42 2.65421 -0.00022 0.00030 -0.00126 -0.00097 2.65324 R43 2.63878 -0.00039 -0.00019 -0.00099 -0.00118 2.63760 R44 2.04809 0.00052 0.00161 0.00078 0.00239 2.05048 R45 2.62981 0.00032 -0.00045 0.00145 0.00100 2.63081 R46 2.04599 0.00032 0.00014 0.00220 0.00234 2.04833 R47 2.63378 0.00031 0.00008 0.00100 0.00108 2.63485 R48 2.05248 -0.00015 -0.00038 -0.00046 -0.00084 2.05164 R49 2.64033 -0.00051 -0.00004 -0.00173 -0.00177 2.63855 R50 2.05174 -0.00011 -0.00014 -0.00033 -0.00047 2.05128 R51 2.05277 -0.00030 -0.00033 -0.00111 -0.00144 2.05133 R52 2.65408 -0.00095 0.00024 -0.00277 -0.00254 2.65155 R53 2.64796 0.00013 -0.00014 0.00117 0.00104 2.64900 R54 2.63212 0.00021 -0.00009 0.00039 0.00031 2.63243 R55 2.05105 0.00043 -0.00011 0.00135 0.00124 2.05229 R56 2.63687 0.00039 0.00032 0.00117 0.00149 2.63835 R57 2.05073 -0.00035 -0.00031 -0.00019 -0.00050 2.05023 R58 2.64163 0.00021 0.00045 0.00059 0.00104 2.64267 R59 2.05148 0.00028 0.00035 0.00093 0.00128 2.05276 R60 2.63312 0.00072 0.00083 0.00178 0.00261 2.63573 R61 2.05127 0.00007 0.00006 0.00032 0.00038 2.05165 R62 2.05235 -0.00004 0.00004 -0.00008 -0.00004 2.05231 R63 2.63988 -0.00043 -0.00008 -0.00115 -0.00118 2.63870 R64 2.64440 0.00150 -0.00133 0.00504 0.00377 2.64817 R65 2.64524 -0.00044 -0.00121 -0.00085 -0.00206 2.64319 R66 2.04826 -0.00076 -0.00040 -0.00227 -0.00267 2.04559 R67 2.64347 -0.00118 -0.00106 -0.00304 -0.00409 2.63938 R68 2.05310 -0.00042 -0.00046 -0.00155 -0.00201 2.05108 R69 2.63754 -0.00076 -0.00030 -0.00273 -0.00308 2.63446 R70 2.05580 -0.00049 -0.00069 -0.00184 -0.00253 2.05327 R71 2.63874 0.00008 -0.00057 0.00035 -0.00028 2.63846 R72 2.05386 0.00026 0.00036 0.00056 0.00092 2.05479 R73 2.05403 -0.00033 -0.00058 -0.00106 -0.00165 2.05238 A1 2.04179 -0.00122 0.00509 -0.00631 -0.00098 2.04080 A2 1.73064 -0.00054 0.00097 -0.00164 -0.00084 1.72980 A3 1.82553 0.00293 0.00180 0.00923 0.01081 1.83634 A4 1.97811 0.00191 0.00256 0.00314 0.00521 1.98332 A5 2.00462 -0.00181 -0.00949 0.00626 -0.00317 2.00145 A6 1.85361 -0.00105 0.00064 -0.01223 -0.01142 1.84219 A7 1.82966 -0.00035 -0.00010 -0.00277 -0.00274 1.82692 A8 1.86506 -0.00022 -0.00012 -0.00429 -0.00407 1.86099 A9 2.06318 0.00061 0.00185 0.00842 0.00949 2.07267 A10 1.85302 0.00008 0.00044 -0.00383 -0.00351 1.84951 A11 1.90923 -0.00033 -0.00196 -0.00099 -0.00260 1.90663 A12 1.93065 0.00015 -0.00018 0.00199 0.00189 1.93253 A13 1.87398 -0.00008 -0.00111 0.00230 0.00141 1.87540 A14 1.94307 0.00010 0.00032 -0.00280 -0.00225 1.94082 A15 1.98946 0.00074 -0.00073 0.00623 0.00479 1.99424 A16 1.85066 0.00024 0.00000 0.00098 0.00087 1.85153 A17 1.89158 -0.00028 0.00080 -0.00652 -0.00542 1.88616 A18 1.90887 -0.00076 0.00075 -0.00064 0.00023 1.90910 A19 1.92507 -0.00011 0.00310 -0.00414 -0.00092 1.92415 A20 1.91690 0.00002 -0.00053 0.00085 0.00032 1.91722 A21 1.96212 -0.00011 -0.00085 0.00197 0.00090 1.96303 A22 1.87807 0.00001 -0.00102 0.00079 -0.00026 1.87781 A23 1.88606 0.00029 -0.00102 0.00595 0.00502 1.89107 A24 1.89331 -0.00010 0.00026 -0.00543 -0.00513 1.88818 A25 2.06451 -0.00070 0.00025 -0.00931 -0.00861 2.05591 A26 1.79863 0.00072 -0.00528 0.01022 0.00449 1.80312 A27 1.75345 -0.00050 0.00241 -0.00635 -0.00393 1.74951 A28 2.14443 -0.00027 0.00208 -0.00462 -0.00269 2.14174 A29 1.84046 0.00123 0.00106 0.00927 0.01021 1.85067 A30 1.80795 -0.00054 0.00017 0.00110 0.00143 1.80938 A31 1.61017 0.00134 0.00033 0.01028 0.00926 1.61943 A32 1.56986 -0.00136 -0.00021 -0.01193 -0.01222 1.55764 A33 3.04393 0.00053 0.01165 -0.00153 0.00984 3.05376 A34 2.93587 -0.00064 0.01264 -0.00847 0.00413 2.94000 A35 1.59680 -0.00173 -0.00531 -0.00693 -0.01299 1.58381 A36 1.52236 0.00172 0.00049 0.00920 0.01358 1.53594 A37 2.15874 -0.00085 0.00202 -0.00850 -0.00651 2.15223 A38 2.04000 0.00070 -0.00188 0.00693 0.00501 2.04501 A39 2.08443 0.00015 -0.00005 0.00154 0.00148 2.08591 A40 2.09507 0.00006 -0.00004 0.00010 0.00007 2.09514 A41 2.09496 0.00000 0.00015 -0.00146 -0.00132 2.09364 A42 2.09310 -0.00007 -0.00009 0.00133 0.00123 2.09434 A43 2.10074 0.00004 0.00029 -0.00101 -0.00071 2.10003 A44 2.08875 -0.00020 0.00001 -0.00085 -0.00085 2.08790 A45 2.09307 0.00016 -0.00030 0.00189 0.00159 2.09465 A46 2.10020 -0.00021 0.00013 -0.00112 -0.00100 2.09921 A47 2.08759 0.00006 0.00006 0.00020 0.00026 2.08785 A48 2.09538 0.00015 -0.00019 0.00093 0.00073 2.09612 A49 2.09338 0.00007 -0.00008 0.00046 0.00038 2.09376 A50 2.09061 0.00001 0.00019 -0.00006 0.00013 2.09074 A51 2.09899 -0.00008 -0.00010 -0.00035 -0.00045 2.09854 A52 2.09245 -0.00011 -0.00026 0.00008 -0.00019 2.09226 A53 2.09504 0.00016 0.00005 0.00066 0.00071 2.09575 A54 2.09568 -0.00005 0.00021 -0.00075 -0.00054 2.09515 A55 2.13374 0.00283 0.00110 0.00108 0.00216 2.13590 A56 2.07115 -0.00295 -0.00099 -0.00130 -0.00232 2.06883 A57 2.07664 0.00011 -0.00029 0.00050 0.00020 2.07683 A58 2.10317 -0.00026 0.00030 -0.00087 -0.00057 2.10261 A59 2.10542 0.00060 -0.00014 0.00299 0.00285 2.10827 A60 2.07456 -0.00034 -0.00016 -0.00213 -0.00229 2.07227 A61 2.09903 0.00015 0.00031 0.00024 0.00056 2.09959 A62 2.09255 0.00002 -0.00018 0.00122 0.00104 2.09359 A63 2.09157 -0.00017 -0.00014 -0.00143 -0.00158 2.08999 A64 2.09694 0.00027 -0.00002 0.00077 0.00075 2.09768 A65 2.08777 -0.00022 -0.00002 -0.00123 -0.00125 2.08652 A66 2.09848 -0.00005 0.00004 0.00045 0.00050 2.09898 A67 2.10109 -0.00024 -0.00024 -0.00031 -0.00055 2.10054 A68 2.08217 0.00016 0.00008 -0.00003 0.00006 2.08223 A69 2.09989 0.00008 0.00016 0.00035 0.00051 2.10040 A70 2.08932 -0.00003 -0.00004 -0.00035 -0.00039 2.08892 A71 2.09617 0.00008 0.00005 0.00058 0.00063 2.09680 A72 2.09770 -0.00005 -0.00000 -0.00024 -0.00024 2.09746 A73 2.13052 0.00020 -0.00451 0.00388 -0.00062 2.12990 A74 2.07087 -0.00031 0.00407 -0.00430 -0.00024 2.07063 A75 2.08052 0.00011 0.00030 0.00044 0.00075 2.08128 A76 2.10092 -0.00007 0.00012 -0.00086 -0.00074 2.10017 A77 2.10666 -0.00007 -0.00085 0.00133 0.00048 2.10714 A78 2.07559 0.00014 0.00073 -0.00045 0.00028 2.07587 A79 2.09806 -0.00012 -0.00021 -0.00011 -0.00032 2.09773 A80 2.08929 0.00007 0.00027 -0.00077 -0.00052 2.08876 A81 2.09583 0.00005 0.00001 0.00086 0.00084 2.09667 A82 2.09622 -0.00002 -0.00027 0.00049 0.00023 2.09645 A83 2.08731 0.00012 0.00011 0.00020 0.00030 2.08762 A84 2.09965 -0.00009 0.00016 -0.00069 -0.00053 2.09912 A85 2.09983 -0.00001 -0.00009 -0.00015 -0.00023 2.09960 A86 2.08718 -0.00008 0.00001 -0.00048 -0.00047 2.08671 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0.00171 D88 3.13782 -0.00001 0.00048 -0.00711 -0.00665 3.13118 D89 -3.13293 0.00020 -0.00225 0.00887 0.00667 -3.12625 D90 0.04680 0.00014 -0.00228 0.00804 0.00581 0.05261 D91 0.00467 -0.00002 0.00061 0.00224 0.00284 0.00751 D92 -3.09878 -0.00008 0.00059 0.00141 0.00197 -3.09681 D93 -0.00999 0.00001 0.00111 0.00224 0.00336 -0.00663 D94 3.12876 0.00003 0.00052 0.00127 0.00180 3.13056 D95 -3.14061 0.00002 -0.00061 0.00512 0.00452 -3.13609 D96 -0.00186 0.00004 -0.00120 0.00415 0.00296 0.00110 D97 -0.01381 0.00004 0.00017 0.00182 0.00199 -0.01182 D98 -3.13375 -0.00000 -0.00041 -0.00059 -0.00100 -3.13475 D99 3.08955 0.00008 0.00020 0.00259 0.00281 3.09236 D100 -0.03039 0.00004 -0.00038 0.00018 -0.00019 -0.03057 D101 0.00084 0.00001 -0.00034 0.00185 0.00150 0.00234 D102 3.13576 0.00003 -0.00063 0.00060 -0.00003 3.13573 D103 -3.13790 -0.00001 0.00025 0.00282 0.00307 -3.13483 D104 -0.00298 0.00001 -0.00004 0.00157 0.00154 -0.00144 D105 0.01104 -0.00003 -0.00031 -0.00386 -0.00417 0.00687 D106 -3.12388 -0.00006 -0.00002 -0.00262 -0.00264 -3.12652 D107 3.13088 0.00001 0.00028 -0.00144 -0.00115 3.12972 D108 -0.00404 -0.00001 0.00057 -0.00020 0.00037 -0.00367 D109 -3.06143 0.00016 0.00442 -0.00296 0.00144 -3.05999 D110 0.07185 0.00031 0.00409 -0.00305 0.00102 0.07287 D111 0.01748 -0.00010 -0.00023 0.00223 0.00200 0.01948 D112 -3.13242 0.00005 -0.00056 0.00213 0.00157 -3.13085 D113 3.07461 -0.00003 -0.00404 0.00127 -0.00279 3.07183 D114 -0.05827 0.00007 -0.00217 -0.00382 -0.00601 -0.06429 D115 -0.00657 0.00002 0.00033 -0.00381 -0.00348 -0.01005 D116 -3.13946 0.00011 0.00220 -0.00890 -0.00670 3.13703 D117 -0.01232 0.00011 -0.00027 0.00034 0.00006 -0.01226 D118 3.12882 0.00013 -0.00057 0.00210 0.00153 3.13034 D119 3.13743 -0.00004 0.00005 0.00041 0.00045 3.13789 D120 -0.00461 -0.00003 -0.00025 0.00217 0.00192 -0.00270 D121 -0.00956 0.00006 0.00008 0.00283 0.00291 -0.00665 D122 3.13952 0.00006 0.00012 0.00090 0.00102 3.14054 D123 3.12333 -0.00003 -0.00180 0.00794 0.00614 3.12947 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0.00003 -0.00098 0.00230 0.00131 -0.00236 D178 -3.13862 0.00002 0.00044 0.00019 0.00063 -3.13800 D179 3.13788 0.00004 -0.00210 0.00310 0.00100 3.13889 D180 0.00293 0.00003 -0.00068 0.00100 0.00032 0.00325 D181 -3.07330 -0.00018 0.00150 -0.01660 -0.01498 -3.08827 D182 0.04947 0.00005 0.00207 -0.00801 -0.00582 0.04364 D183 0.03126 -0.00005 -0.00229 0.00589 0.00357 0.03484 D184 -3.12916 0.00019 -0.00171 0.01449 0.01273 -3.11643 D185 3.06868 0.00034 -0.00146 0.02269 0.02130 3.08998 D186 -0.05887 0.00004 -0.00391 0.00882 0.00496 -0.05390 D187 -0.03891 0.00014 0.00257 0.00161 0.00419 -0.03472 D188 3.11673 -0.00016 0.00012 -0.01226 -0.01215 3.10459 D189 -0.00208 -0.00006 0.00063 -0.00838 -0.00773 -0.00981 D190 3.13281 0.00005 0.00098 0.00062 0.00160 3.13441 D191 -3.12511 -0.00029 0.00006 -0.01687 -0.01676 3.14131 D192 0.00978 -0.00018 0.00041 -0.00787 -0.00743 0.00234 D193 0.01733 -0.00012 -0.00113 -0.00673 -0.00786 0.00947 D194 -3.12864 -0.00017 -0.00087 -0.00822 -0.00910 -3.13774 D195 -3.13822 0.00018 0.00127 0.00707 0.00837 -3.12985 D196 -0.00101 0.00013 0.00154 0.00557 0.00713 0.00612 D197 -0.01979 0.00003 0.00083 0.00302 0.00383 -0.01596 D198 3.14065 -0.00006 0.00098 -0.00066 0.00030 3.14095 D199 3.12854 -0.00008 0.00047 -0.00602 -0.00554 3.12300 D200 0.00580 -0.00017 0.00062 -0.00970 -0.00907 -0.00327 D201 0.01219 0.00006 -0.00057 0.00448 0.00389 0.01608 D202 3.13496 0.00015 -0.00073 0.00815 0.00740 -3.14082 D203 -3.12500 0.00010 -0.00083 0.00598 0.00514 -3.11986 D204 -0.00223 0.00019 -0.00100 0.00964 0.00865 0.00642 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.236014 0.001800 NO RMS Displacement 0.046771 0.001200 NO Predicted change in Energy=-3.961585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.393608 0.461227 -1.078048 2 6 0 -0.709675 1.109650 -2.681465 3 1 0 -0.670473 0.235316 -3.340219 4 1 0 -1.473629 1.770649 -3.103391 5 6 0 0.664457 1.800861 -2.674147 6 1 0 0.779840 2.313398 -3.636441 7 1 0 0.711130 2.580564 -1.907867 8 6 0 1.851824 0.842773 -2.499394 9 1 0 2.787177 1.347899 -2.758225 10 1 0 1.740868 -0.013298 -3.172598 11 15 0 1.995723 0.199342 -0.761731 12 46 0 0.034205 -0.776577 0.241050 13 6 0 -2.804749 -0.499435 -1.732678 14 6 0 -4.127906 -0.056025 -1.673617 15 6 0 -2.516280 -1.737035 -2.328139 16 6 0 -5.152821 -0.842505 -2.202506 17 1 0 -4.360161 0.895052 -1.206287 18 6 0 -3.538988 -2.514255 -2.864557 19 1 0 -1.492504 -2.103282 -2.337854 20 6 0 -4.861561 -2.069100 -2.798669 21 1 0 -6.180432 -0.495839 -2.143711 22 1 0 -3.306837 -3.473147 -3.317459 23 1 0 -5.661620 -2.680573 -3.204030 24 6 0 -2.132449 1.914595 -0.248621 25 6 0 -1.844349 3.229427 -0.640294 26 6 0 -2.960756 1.701980 0.866973 27 6 0 -2.353266 4.310173 0.080851 28 1 0 -1.217490 3.426866 -1.501443 29 6 0 -3.475148 2.784162 1.576461 30 1 0 -3.196675 0.693578 1.180329 31 6 0 -3.167001 4.090998 1.191774 32 1 0 -2.112045 5.322221 -0.229581 33 1 0 -4.113973 2.601364 2.434918 34 1 0 -3.562013 4.932426 1.752580 35 6 0 3.622106 -0.626740 -0.753084 36 6 0 4.192004 -1.157477 -1.917269 37 6 0 4.286572 -0.791680 0.472720 38 6 0 5.416095 -1.825773 -1.861392 39 1 0 3.692782 -1.055427 -2.875253 40 6 0 5.510111 -1.453966 0.522265 41 1 0 3.839054 -0.406715 1.381802 42 6 0 6.078218 -1.972321 -0.643115 43 1 0 5.848947 -2.229438 -2.771555 44 1 0 6.015158 -1.575284 1.475416 45 1 0 7.029313 -2.493682 -0.599030 46 6 0 2.301165 1.769322 0.143767 47 6 0 3.479357 2.505109 -0.054421 48 6 0 1.304235 2.288704 0.981255 49 6 0 3.650501 3.740614 0.565860 50 1 0 4.266017 2.101476 -0.685053 51 6 0 1.472443 3.531402 1.594983 52 1 0 0.399086 1.716120 1.154292 53 6 0 2.644176 4.258855 1.387064 54 1 0 4.567634 4.301194 0.408982 55 1 0 0.686347 3.923891 2.232731 56 1 0 2.778804 5.224232 1.866011 57 6 0 -1.557605 -1.334550 1.393493 58 6 0 -2.553972 -2.230936 1.001681 59 6 0 -1.644639 -0.743103 2.660930 60 6 0 -3.639769 -2.500679 1.841137 61 1 0 -2.502614 -2.721875 0.038301 62 6 0 -2.727964 -1.011276 3.500728 63 1 0 -0.863899 -0.069937 3.000570 64 6 0 -3.735690 -1.885260 3.088357 65 1 0 -4.409055 -3.196001 1.516638 66 1 0 -2.780684 -0.540521 4.479468 67 1 0 -4.579346 -2.094680 3.739464 68 35 0 1.454974 -2.290903 1.624437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1132282 0.0720474 0.0630448 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5603.0841711911 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5602.8605680803 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25205 LenP2D= 76924. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.72D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002889 0.000393 -0.002050 Ang= 0.41 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35977700 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25205 LenP2D= 76924. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000576079 0.000314402 -0.001856110 2 6 -0.000636513 0.000288174 0.000293769 3 1 0.000037795 -0.000125257 -0.000282450 4 1 -0.000028653 0.000562938 -0.000036100 5 6 0.000285069 -0.000710208 0.000118652 6 1 0.000171372 -0.000182471 -0.000045185 7 1 -0.000248039 -0.000200176 -0.000002717 8 6 0.000720528 0.000261876 -0.000928448 9 1 -0.000104368 0.000390908 0.000232794 10 1 0.000162222 -0.000231312 0.000374127 11 15 -0.000245126 0.000857994 -0.000647551 12 46 -0.001207821 -0.000033761 0.003386970 13 6 -0.000444482 -0.000465355 -0.000029182 14 6 0.000776202 0.000814932 0.000139394 15 6 -0.000066123 -0.000003921 0.000035645 16 6 0.000300890 -0.000103829 -0.000083865 17 1 0.000361339 -0.000646232 0.000569044 18 6 -0.000090289 -0.000121681 0.000147392 19 1 0.000051094 0.000075223 0.000060376 20 6 0.000165661 0.000205705 -0.000189511 21 1 -0.000195432 -0.000060412 0.000078525 22 1 0.000048059 -0.000077736 -0.000023153 23 1 0.000091150 -0.000063293 0.000108609 24 6 -0.000047655 -0.000200484 0.000479752 25 6 -0.000903015 -0.000208019 -0.000145608 26 6 -0.000150831 -0.000339568 -0.000207192 27 6 0.000057906 0.000095178 0.000010832 28 1 0.000077990 -0.000248065 -0.000208430 29 6 0.000220692 0.000187999 -0.000053373 30 1 -0.000068555 -0.000133385 -0.000271244 31 6 -0.000019508 -0.000126502 -0.000023864 32 1 0.000059042 0.000029050 0.000006739 33 1 -0.000088506 -0.000000969 -0.000059218 34 1 0.000016243 0.000101401 -0.000066765 35 6 0.000553790 -0.000245264 -0.000076269 36 6 -0.000367682 0.000055536 0.000376604 37 6 0.000013651 0.000658310 -0.000435713 38 6 0.000141616 -0.000008210 0.000087707 39 1 0.000008603 0.000054763 -0.000322971 40 6 -0.000020327 0.000071203 0.000014965 41 1 -0.000301154 -0.000331883 0.000466560 42 6 0.000280530 0.000001891 -0.000090433 43 1 -0.000128012 -0.000094099 0.000090032 44 1 -0.000004193 0.000017465 -0.000060889 45 1 -0.000217453 -0.000091272 0.000125566 46 6 -0.000239538 0.000195372 -0.000072485 47 6 -0.000109699 -0.000167989 0.000117098 48 6 -0.000111744 0.000017759 -0.000034222 49 6 0.000106686 0.000437775 -0.000095519 50 1 0.000039394 -0.000040508 -0.000072116 51 6 -0.000267934 -0.000096414 0.000209223 52 1 -0.000167040 -0.000035481 0.000119735 53 6 0.000074418 -0.000350395 0.000140928 54 1 0.000159087 -0.000061105 -0.000114246 55 1 -0.000080246 0.000005178 0.000068779 56 1 0.000015992 -0.000057926 -0.000019189 57 6 -0.000144753 -0.000239727 0.000916355 58 6 -0.000196466 0.000183226 -0.000593694 59 6 -0.000055407 0.000206026 -0.000328185 60 6 0.000009546 -0.000368038 -0.000159646 61 1 0.000052372 -0.000118454 0.000778603 62 6 -0.000350614 0.000365788 -0.000175596 63 1 -0.000251951 0.000394288 0.000103642 64 6 0.000445095 0.000023808 -0.000408892 65 1 0.000331007 -0.000190447 0.000219789 66 1 -0.000050956 -0.000029833 0.000058630 67 1 0.000232263 0.000059773 -0.000127714 68 35 0.000966701 -0.000124264 -0.001589088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386970 RMS 0.000420040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579901 RMS 0.000288913 Search for a local minimum. Step number 13 out of a maximum of 408 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 11 12 13 DE= -3.65D-04 DEPred=-3.96D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 3.4878D+00 6.3740D-01 Trust test= 9.20D-01 RLast= 2.12D-01 DXMaxT set to 2.07D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00323 0.00413 0.00519 0.00589 Eigenvalues --- 0.00642 0.00734 0.00824 0.01129 0.01302 Eigenvalues --- 0.01454 0.01533 0.01618 0.01674 0.01718 Eigenvalues --- 0.01906 0.02003 0.02018 0.02044 0.02053 Eigenvalues --- 0.02064 0.02074 0.02080 0.02081 0.02085 Eigenvalues --- 0.02089 0.02090 0.02094 0.02097 0.02102 Eigenvalues --- 0.02107 0.02112 0.02121 0.02123 0.02124 Eigenvalues --- 0.02125 0.02134 0.02135 0.02137 0.02140 Eigenvalues --- 0.02142 0.02144 0.02144 0.02145 0.02149 Eigenvalues --- 0.02152 0.02152 0.02161 0.02168 0.02172 Eigenvalues --- 0.02177 0.02186 0.02203 0.02236 0.02579 Eigenvalues --- 0.02878 0.03118 0.03365 0.03840 0.04201 Eigenvalues --- 0.04588 0.04645 0.04960 0.05421 0.06019 Eigenvalues --- 0.06877 0.07267 0.07934 0.08303 0.08551 Eigenvalues --- 0.08841 0.09329 0.09734 0.10372 0.10812 Eigenvalues --- 0.12453 0.12956 0.13666 0.14392 0.15057 Eigenvalues --- 0.15703 0.15930 0.15958 0.15987 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16003 Eigenvalues --- 0.16011 0.16021 0.16031 0.16069 0.16337 Eigenvalues --- 0.16735 0.17705 0.18723 0.20418 0.21270 Eigenvalues --- 0.21822 0.21908 0.21992 0.21999 0.22000 Eigenvalues --- 0.22000 0.22010 0.22015 0.22023 0.22027 Eigenvalues --- 0.22065 0.22652 0.23218 0.23394 0.23496 Eigenvalues --- 0.23566 0.23567 0.23728 0.24047 0.24425 Eigenvalues --- 0.26201 0.27038 0.27146 0.27962 0.29971 Eigenvalues --- 0.31737 0.33334 0.33865 0.33953 0.34062 Eigenvalues --- 0.34235 0.34286 0.34481 0.34792 0.35007 Eigenvalues --- 0.35039 0.35069 0.35095 0.35127 0.35184 Eigenvalues --- 0.35193 0.35243 0.35266 0.35266 0.35278 Eigenvalues --- 0.35286 0.35329 0.35401 0.35464 0.35478 Eigenvalues --- 0.35518 0.35739 0.35795 0.35985 0.36173 Eigenvalues --- 0.36682 0.36821 0.37967 0.40880 0.41431 Eigenvalues --- 0.41543 0.41611 0.41716 0.41740 0.41820 Eigenvalues --- 0.41869 0.42075 0.42613 0.44585 0.45039 Eigenvalues --- 0.45190 0.45250 0.45291 0.45503 0.45655 Eigenvalues --- 0.45696 0.45770 0.45978 0.46022 0.46219 Eigenvalues --- 0.46263 0.46295 0.46367 0.46586 0.46602 Eigenvalues --- 0.46759 0.46929 0.49755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-3.31969916D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.54510 -0.30190 -0.18104 -0.23706 0.06216 RFO-DIIS coefs: 0.24324 -0.13050 Iteration 1 RMS(Cart)= 0.03373992 RMS(Int)= 0.00055106 Iteration 2 RMS(Cart)= 0.00040581 RMS(Int)= 0.00045570 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00045570 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51467 -0.00029 0.00495 -0.00206 0.00313 3.51780 R2 4.35492 -0.00093 -0.00144 -0.00350 -0.00565 4.34926 R3 3.45501 0.00128 -0.00032 0.00476 0.00443 3.45945 R4 3.45676 -0.00074 0.00064 -0.00237 -0.00173 3.45503 R5 2.07005 -0.00005 0.00144 -0.00099 0.00044 2.07049 R6 2.06885 0.00033 -0.00119 0.00157 0.00038 2.06923 R7 2.90678 -0.00086 0.00047 -0.00274 -0.00170 2.90508 R8 2.07183 -0.00013 0.00060 -0.00065 -0.00005 2.07178 R9 2.06776 -0.00011 0.00049 -0.00052 -0.00003 2.06773 R10 2.90201 -0.00086 0.00555 -0.00633 0.00015 2.90217 R11 2.06753 0.00031 -0.00192 0.00179 -0.00013 2.06740 R12 2.06869 0.00043 -0.00139 0.00190 0.00050 2.06919 R13 3.51214 0.00003 -0.00138 -0.00063 -0.00189 3.51025 R14 4.55324 0.00063 -0.00660 0.00336 -0.00381 4.54943 R15 3.44719 -0.00001 -0.00444 0.00289 -0.00155 3.44564 R16 3.47322 -0.00007 -0.00412 0.00185 -0.00227 3.47095 R17 3.86047 -0.00021 0.00205 -0.00373 -0.00168 3.85879 R18 4.71506 0.00041 0.00831 -0.00232 0.00599 4.72104 R19 2.63943 0.00126 -0.00289 0.00407 0.00118 2.64061 R20 2.65198 0.00023 -0.00236 0.00161 -0.00075 2.65123 R21 2.63800 0.00019 -0.00055 0.00071 0.00016 2.63816 R22 2.05006 -0.00078 0.00211 -0.00287 -0.00076 2.04930 R23 2.63056 0.00020 -0.00096 0.00093 -0.00003 2.63052 R24 2.05481 -0.00007 0.00083 -0.00069 0.00014 2.05495 R25 2.63532 -0.00018 0.00085 -0.00093 -0.00008 2.63524 R26 2.05244 -0.00021 0.00151 -0.00132 0.00019 2.05263 R27 2.64001 0.00010 -0.00102 0.00084 -0.00018 2.63983 R28 2.05145 0.00006 -0.00031 0.00033 0.00002 2.05148 R29 2.05130 0.00014 -0.00103 0.00092 -0.00011 2.05118 R30 2.64912 -0.00032 -0.00013 -0.00019 -0.00032 2.64880 R31 2.65629 0.00039 -0.00146 0.00144 -0.00001 2.65628 R32 2.63687 0.00017 -0.00104 0.00089 -0.00014 2.63672 R33 2.04712 -0.00024 0.00298 -0.00231 0.00067 2.04779 R34 2.63147 0.00022 0.00010 0.00037 0.00047 2.63194 R35 2.04468 0.00019 0.00033 0.00003 0.00036 2.04505 R36 2.63503 0.00015 0.00044 -0.00007 0.00037 2.63540 R37 2.05172 0.00001 0.00007 0.00000 0.00007 2.05180 R38 2.63937 0.00005 0.00012 -0.00011 0.00001 2.63938 R39 2.05143 -0.00000 -0.00045 0.00029 -0.00016 2.05127 R40 2.05150 0.00012 -0.00107 0.00088 -0.00019 2.05131 R41 2.64682 0.00020 -0.00032 0.00117 0.00083 2.64765 R42 2.65324 0.00009 -0.00091 0.00018 -0.00075 2.65250 R43 2.63760 -0.00004 -0.00139 0.00068 -0.00071 2.63689 R44 2.05048 -0.00027 0.00350 -0.00315 0.00035 2.05083 R45 2.63081 0.00005 0.00099 -0.00020 0.00078 2.63160 R46 2.04833 -0.00063 0.00226 -0.00225 0.00001 2.04833 R47 2.63485 0.00000 0.00125 -0.00061 0.00065 2.63550 R48 2.05164 0.00015 -0.00097 0.00095 -0.00002 2.05162 R49 2.63855 0.00013 -0.00187 0.00112 -0.00074 2.63782 R50 2.05128 0.00006 -0.00048 0.00041 -0.00007 2.05121 R51 2.05133 0.00023 -0.00152 0.00137 -0.00016 2.05117 R52 2.65155 0.00001 -0.00201 0.00091 -0.00110 2.65044 R53 2.64900 -0.00047 0.00123 -0.00137 -0.00015 2.64885 R54 2.63243 0.00011 0.00026 0.00012 0.00038 2.63281 R55 2.05229 -0.00005 0.00085 -0.00055 0.00030 2.05259 R56 2.63835 -0.00029 0.00142 -0.00131 0.00011 2.63846 R57 2.05023 -0.00016 -0.00050 0.00034 -0.00016 2.05008 R58 2.64267 -0.00039 0.00138 -0.00155 -0.00017 2.64250 R59 2.05276 -0.00019 0.00134 -0.00119 0.00015 2.05291 R60 2.63573 -0.00038 0.00281 -0.00230 0.00051 2.63624 R61 2.05165 -0.00009 0.00049 -0.00049 0.00000 2.05165 R62 2.05231 -0.00005 0.00004 -0.00014 -0.00010 2.05221 R63 2.63870 0.00019 -0.00075 0.00078 0.00005 2.63876 R64 2.64817 0.00053 0.00226 0.00047 0.00277 2.65093 R65 2.64319 0.00068 -0.00284 0.00277 -0.00007 2.64312 R66 2.04559 0.00074 -0.00308 0.00354 0.00045 2.04604 R67 2.63938 0.00018 -0.00412 0.00278 -0.00133 2.63805 R68 2.05108 0.00040 -0.00206 0.00198 -0.00008 2.05100 R69 2.63446 0.00072 -0.00307 0.00326 0.00016 2.63461 R70 2.05327 0.00042 -0.00270 0.00248 -0.00022 2.05304 R71 2.63846 0.00067 -0.00067 0.00167 0.00097 2.63943 R72 2.05479 -0.00006 0.00081 -0.00064 0.00017 2.05496 R73 2.05238 0.00025 -0.00186 0.00167 -0.00019 2.05219 A1 2.04080 0.00020 -0.00109 0.00220 -0.00009 2.04071 A2 1.72980 -0.00062 -0.00107 -0.00278 -0.00355 1.72625 A3 1.83634 0.00053 0.00453 -0.00284 0.00229 1.83863 A4 1.98332 0.00040 0.00867 -0.00111 0.00793 1.99125 A5 2.00145 -0.00121 -0.00416 -0.00500 -0.00895 1.99250 A6 1.84219 0.00087 -0.00710 0.01071 0.00331 1.84550 A7 1.82692 -0.00034 -0.00062 -0.00212 -0.00299 1.82393 A8 1.86099 0.00025 -0.00254 0.00091 -0.00178 1.85921 A9 2.07267 0.00002 0.00485 0.00037 0.00576 2.07843 A10 1.84951 0.00016 -0.00332 0.00348 0.00023 1.84974 A11 1.90663 0.00019 -0.00028 0.00042 -0.00013 1.90650 A12 1.93253 -0.00026 0.00096 -0.00255 -0.00163 1.93091 A13 1.87540 -0.00035 0.00061 -0.00170 -0.00143 1.87397 A14 1.94082 0.00022 -0.00372 0.00353 -0.00037 1.94045 A15 1.99424 0.00033 0.00192 0.00106 0.00381 1.99805 A16 1.85153 0.00012 0.00039 0.00077 0.00128 1.85281 A17 1.88616 0.00014 -0.00428 0.00170 -0.00276 1.88340 A18 1.90910 -0.00047 0.00484 -0.00529 -0.00079 1.90831 A19 1.92415 -0.00024 0.00106 -0.00447 -0.00338 1.92078 A20 1.91722 -0.00019 -0.00028 -0.00009 -0.00019 1.91703 A21 1.96303 0.00020 0.00383 -0.00166 0.00176 1.96479 A22 1.87781 0.00006 -0.00191 0.00191 -0.00005 1.87776 A23 1.89107 0.00004 0.00418 -0.00068 0.00350 1.89458 A24 1.88818 0.00013 -0.00718 0.00531 -0.00165 1.88653 A25 2.05591 -0.00059 -0.00877 0.00025 -0.00933 2.04658 A26 1.80312 -0.00005 -0.00162 0.00170 0.00061 1.80374 A27 1.74951 0.00009 0.00008 -0.00115 -0.00119 1.74833 A28 2.14174 0.00050 0.00032 -0.00198 -0.00164 2.14010 A29 1.85067 0.00049 0.01061 0.00082 0.01162 1.86229 A30 1.80938 -0.00050 0.00125 0.00042 0.00150 1.81088 A31 1.61943 0.00007 0.00796 -0.00172 0.00790 1.62733 A32 1.55764 0.00001 -0.00790 0.00418 -0.00520 1.55244 A33 3.05376 -0.00053 -0.01279 -0.00002 -0.01332 3.04044 A34 2.94000 -0.00046 0.00720 -0.00630 0.00075 2.94075 A35 1.58381 0.00032 -0.00116 0.00185 0.00303 1.58684 A36 1.53594 -0.00029 0.00617 -0.00388 -0.00404 1.53190 A37 2.15223 0.00158 -0.00549 0.00693 0.00140 2.15364 A38 2.04501 -0.00095 0.00398 -0.00434 -0.00039 2.04463 A39 2.08591 -0.00063 0.00155 -0.00263 -0.00110 2.08481 A40 2.09514 0.00009 -0.00009 0.00052 0.00044 2.09558 A41 2.09364 0.00044 -0.00182 0.00302 0.00120 2.09484 A42 2.09434 -0.00053 0.00190 -0.00351 -0.00161 2.09272 A43 2.10003 0.00034 -0.00067 0.00148 0.00082 2.10085 A44 2.08790 -0.00019 -0.00050 -0.00049 -0.00099 2.08691 A45 2.09465 -0.00015 0.00116 -0.00100 0.00017 2.09482 A46 2.09921 0.00016 -0.00081 0.00084 0.00003 2.09924 A47 2.08785 -0.00007 0.00019 -0.00028 -0.00009 2.08776 A48 2.09612 -0.00009 0.00061 -0.00054 0.00007 2.09618 A49 2.09376 0.00007 0.00024 -0.00005 0.00019 2.09395 A50 2.09074 0.00001 0.00007 0.00016 0.00023 2.09097 A51 2.09854 -0.00008 -0.00027 -0.00013 -0.00040 2.09814 A52 2.09226 -0.00002 -0.00020 -0.00016 -0.00036 2.09190 A53 2.09575 0.00005 0.00063 0.00000 0.00063 2.09638 A54 2.09515 -0.00002 -0.00044 0.00018 -0.00026 2.09489 A55 2.13590 -0.00025 -0.00042 -0.00188 -0.00235 2.13355 A56 2.06883 0.00001 -0.00009 0.00127 0.00113 2.06996 A57 2.07683 0.00023 0.00040 0.00006 0.00043 2.07726 A58 2.10261 -0.00007 -0.00033 0.00016 -0.00016 2.10245 A59 2.10827 -0.00019 0.00179 -0.00184 -0.00006 2.10821 A60 2.07227 0.00026 -0.00147 0.00172 0.00023 2.07251 A61 2.09959 -0.00019 0.00028 -0.00049 -0.00020 2.09939 A62 2.09359 0.00021 0.00085 0.00074 0.00158 2.09516 A63 2.08999 -0.00002 -0.00110 -0.00026 -0.00137 2.08862 A64 2.09768 -0.00000 0.00033 -0.00017 0.00016 2.09784 A65 2.08652 0.00003 -0.00101 0.00069 -0.00032 2.08620 A66 2.09898 -0.00003 0.00068 -0.00052 0.00016 2.09914 A67 2.10054 -0.00004 -0.00041 0.00032 -0.00009 2.10046 A68 2.08223 0.00002 -0.00020 0.00004 -0.00016 2.08207 A69 2.10040 0.00001 0.00061 -0.00038 0.00024 2.10064 A70 2.08892 0.00007 -0.00028 0.00024 -0.00004 2.08888 A71 2.09680 -0.00004 0.00055 -0.00034 0.00021 2.09700 A72 2.09746 -0.00003 -0.00027 0.00011 -0.00016 2.09730 A73 2.12990 -0.00023 -0.00511 0.00399 -0.00099 2.12891 A74 2.07063 0.00034 0.00360 -0.00259 0.00114 2.07177 A75 2.08128 -0.00009 0.00104 -0.00106 0.00004 2.08131 A76 2.10017 0.00017 -0.00085 0.00101 0.00012 2.10030 A77 2.10714 -0.00028 -0.00003 -0.00068 -0.00069 2.10645 A78 2.07587 0.00011 0.00088 -0.00033 0.00057 2.07644 A79 2.09773 -0.00005 -0.00040 0.00031 -0.00012 2.09761 A80 2.08876 0.00016 -0.00005 0.00017 0.00014 2.08890 A81 2.09667 -0.00011 0.00045 -0.00050 -0.00003 2.09664 A82 2.09645 -0.00012 0.00031 -0.00054 -0.00023 2.09621 A83 2.08762 0.00016 -0.00017 0.00086 0.00070 2.08831 A84 2.09912 -0.00004 -0.00014 -0.00032 -0.00046 2.09866 A85 2.09960 0.00005 -0.00037 0.00037 0.00001 2.09961 A86 2.08671 -0.00007 -0.00031 -0.00012 -0.00044 2.08628 A87 2.09681 0.00002 0.00068 -0.00026 0.00042 2.09723 A88 2.09098 0.00005 0.00025 -0.00007 0.00020 2.09117 A89 2.09675 -0.00014 0.00025 -0.00081 -0.00056 2.09619 A90 2.09544 0.00008 -0.00051 0.00089 0.00037 2.09580 A91 2.11518 0.00003 -0.00126 0.00108 -0.00015 2.11502 A92 2.08592 -0.00011 0.00020 -0.00123 -0.00101 2.08491 A93 2.07975 0.00008 0.00114 -0.00023 0.00092 2.08067 A94 2.10060 -0.00015 0.00024 -0.00038 -0.00015 2.10045 A95 2.08903 0.00003 -0.00064 0.00017 -0.00047 2.08856 A96 2.09348 0.00012 0.00043 0.00019 0.00062 2.09410 A97 2.10219 -0.00004 -0.00056 -0.00013 -0.00070 2.10148 A98 2.08642 -0.00012 0.00163 -0.00146 0.00016 2.08658 A99 2.09457 0.00016 -0.00106 0.00161 0.00055 2.09512 A100 2.09642 -0.00008 0.00013 -0.00034 -0.00021 2.09620 A101 2.09108 0.00010 -0.00077 0.00079 0.00001 2.09109 A102 2.09569 -0.00002 0.00065 -0.00044 0.00020 2.09589 A103 2.09430 0.00009 -0.00061 0.00071 0.00010 2.09439 A104 2.08606 0.00000 -0.00057 0.00041 -0.00016 2.08590 A105 2.10283 -0.00009 0.00118 -0.00112 0.00006 2.10289 A106 2.09300 0.00009 -0.00038 0.00042 0.00004 2.09304 A107 2.09345 -0.00002 -0.00020 0.00005 -0.00015 2.09330 A108 2.09672 -0.00007 0.00058 -0.00047 0.00011 2.09683 A109 2.18102 0.00096 0.00817 -0.00023 0.00764 2.18866 A110 2.03012 -0.00098 -0.00210 -0.00259 -0.00496 2.02515 A111 2.07192 0.00002 -0.00540 0.00278 -0.00278 2.06914 A112 2.10519 0.00002 0.00341 -0.00195 0.00150 2.10668 A113 2.10252 -0.00013 -0.00091 -0.00014 -0.00107 2.10145 A114 2.07544 0.00011 -0.00244 0.00203 -0.00043 2.07501 A115 2.10709 0.00008 0.00239 -0.00091 0.00152 2.10861 A116 2.09452 -0.00016 -0.00039 -0.00057 -0.00101 2.09350 A117 2.08158 0.00008 -0.00196 0.00150 -0.00051 2.08107 A118 2.10042 -0.00002 0.00016 0.00039 0.00054 2.10096 A119 2.08724 -0.00009 -0.00017 -0.00069 -0.00086 2.08638 A120 2.09552 0.00011 -0.00000 0.00032 0.00032 2.09584 A121 2.09719 0.00007 0.00057 -0.00027 0.00030 2.09749 A122 2.08943 -0.00008 -0.00083 0.00024 -0.00059 2.08884 A123 2.09655 0.00002 0.00026 0.00004 0.00030 2.09684 A124 2.08392 -0.00017 -0.00117 0.00006 -0.00115 2.08277 A125 2.09980 0.00009 -0.00051 0.00069 0.00019 2.09999 A126 2.09936 0.00008 0.00170 -0.00071 0.00100 2.10036 D1 1.31119 0.00037 0.02491 0.00370 0.02864 1.33983 D2 -3.01679 0.00050 0.01988 0.00705 0.02690 -2.98989 D3 -0.82091 0.00038 0.02263 0.00464 0.02748 -0.79344 D4 -0.82635 0.00021 0.01544 0.00591 0.02140 -0.80494 D5 1.12886 0.00034 0.01041 0.00926 0.01967 1.14853 D6 -2.95845 0.00022 0.01317 0.00684 0.02024 -2.93821 D7 -2.72812 -0.00065 0.02222 -0.00385 0.01848 -2.70964 D8 -0.77292 -0.00052 0.01719 -0.00050 0.01675 -0.75617 D9 1.42296 -0.00064 0.01994 -0.00291 0.01732 1.44028 D10 0.39662 0.00002 -0.00958 -0.00345 -0.01260 0.38402 D11 -2.94353 -0.00043 -0.00239 -0.00939 -0.01137 -2.95490 D12 -1.95128 -0.00019 -0.02991 -0.00535 -0.03459 -1.98586 D13 2.39663 -0.00036 -0.00493 -0.00642 -0.01136 2.38528 D14 -0.94352 -0.00081 0.00226 -0.01236 -0.01013 -0.95365 D15 0.04874 -0.00057 -0.02526 -0.00832 -0.03335 0.01539 D16 -1.76530 0.00019 -0.01095 0.00325 -0.00762 -1.77292 D17 1.17774 -0.00026 -0.00376 -0.00269 -0.00640 1.17134 D18 2.16999 -0.00002 -0.03128 0.00135 -0.02961 2.14038 D19 -1.79963 0.00012 0.00561 0.02772 0.03274 -1.76689 D20 1.33381 -0.00004 0.00445 0.02094 0.02481 1.35862 D21 2.30521 0.00008 0.00329 0.02743 0.03119 2.33640 D22 -0.84454 -0.00008 0.00214 0.02065 0.02326 -0.82128 D23 0.09743 0.00070 0.00818 0.02654 0.03483 0.13226 D24 -3.05232 0.00055 0.00703 0.01976 0.02690 -3.02542 D25 -0.27653 -0.00020 -0.02278 -0.01362 -0.03593 -0.31245 D26 2.92692 0.00012 -0.01979 -0.00306 -0.02239 2.90453 D27 1.99065 -0.00039 -0.02348 -0.01674 -0.04073 1.94991 D28 -1.08909 -0.00007 -0.02050 -0.00618 -0.02719 -1.11628 D29 -2.09587 -0.00002 -0.02074 -0.01333 -0.03403 -2.12989 D30 1.10758 0.00030 -0.01775 -0.00276 -0.02048 1.08710 D31 -2.91046 -0.00022 -0.02142 0.00105 -0.02046 -2.93093 D32 -0.89134 -0.00015 -0.02260 0.00287 -0.01995 -0.91129 D33 1.28025 -0.00036 -0.01763 -0.00056 -0.01835 1.26191 D34 1.28108 0.00007 -0.02378 0.00330 -0.02046 1.26062 D35 -2.98298 0.00013 -0.02496 0.00512 -0.01995 -3.00293 D36 -0.81138 -0.00007 -0.01999 0.00169 -0.01834 -0.82973 D37 -0.74937 -0.00009 -0.02014 0.00030 -0.01972 -0.76909 D38 1.26976 -0.00003 -0.02132 0.00212 -0.01921 1.25055 D39 -2.84183 -0.00023 -0.01635 -0.00131 -0.01760 -2.85944 D40 2.88743 -0.00023 -0.01260 0.00282 -0.00982 2.87761 D41 0.82099 -0.00005 -0.01074 0.00326 -0.00759 0.81340 D42 -1.28312 -0.00022 -0.00399 -0.00232 -0.00653 -1.28965 D43 0.80101 -0.00010 -0.01155 0.00312 -0.00847 0.79254 D44 -1.26544 0.00009 -0.00969 0.00355 -0.00623 -1.27167 D45 2.91364 -0.00008 -0.00295 -0.00203 -0.00518 2.90846 D46 -1.20735 -0.00008 -0.01223 0.00406 -0.00808 -1.21543 D47 3.00939 0.00011 -0.01037 0.00450 -0.00585 3.00354 D48 0.90529 -0.00006 -0.00362 -0.00108 -0.00479 0.90050 D49 0.90078 0.00008 0.01047 0.00120 0.01165 0.91243 D50 -2.95977 0.00021 0.00045 0.00032 0.00105 -2.95872 D51 -1.09525 -0.00031 0.00137 0.00086 0.00245 -1.09281 D52 3.03226 -0.00006 0.01718 -0.00600 0.01098 3.04323 D53 -0.82830 0.00006 0.00716 -0.00688 0.00038 -0.82792 D54 1.03623 -0.00046 0.00807 -0.00634 0.00178 1.03800 D55 -1.21996 0.00010 0.01332 -0.00127 0.01189 -1.20807 D56 1.20267 0.00022 0.00330 -0.00216 0.00130 1.20397 D57 3.06719 -0.00030 0.00421 -0.00161 0.00269 3.06989 D58 -0.45994 -0.00005 -0.00299 0.00127 -0.00237 -0.46230 D59 -2.20392 -0.00004 -0.01098 -0.00568 -0.01606 -2.21998 D60 2.61907 -0.00042 -0.01378 0.00137 -0.01027 2.60880 D61 -2.73556 0.00018 0.01113 0.00048 0.01048 -2.72509 D62 1.80363 0.00019 0.00314 -0.00647 -0.00322 1.80042 D63 0.34345 -0.00019 0.00034 0.00058 0.00258 0.34602 D64 1.47976 0.00009 -0.00018 0.00052 -0.00084 1.47892 D65 -0.26423 0.00010 -0.00817 -0.00644 -0.01454 -0.27876 D66 -1.72442 -0.00028 -0.01097 0.00062 -0.00874 -1.73316 D67 -0.46718 0.00013 0.00598 0.00244 0.00852 -0.45865 D68 2.73141 -0.00008 0.00874 -0.00442 0.00439 2.73580 D69 1.90955 -0.00035 -0.00956 0.00282 -0.00687 1.90268 D70 -1.17504 -0.00055 -0.00680 -0.00404 -0.01100 -1.18605 D71 -2.28605 0.00021 0.00605 0.00302 0.00914 -2.27691 D72 0.91254 0.00000 0.00881 -0.00385 0.00501 0.91755 D73 -1.15419 -0.00010 0.00387 -0.01315 -0.00973 -1.16391 D74 1.91338 -0.00011 0.00622 -0.01922 -0.01344 1.89994 D75 2.98186 0.00032 0.00941 -0.01322 -0.00344 2.97842 D76 -0.23376 0.00031 0.01176 -0.01929 -0.00715 -0.24090 D77 0.70533 -0.00026 0.00247 -0.01158 -0.00905 0.69628 D78 -2.51029 -0.00027 0.00482 -0.01765 -0.01276 -2.52305 D79 1.26031 -0.00006 -0.01553 0.00680 -0.00746 1.25284 D80 -1.86320 0.00004 -0.01248 0.00934 -0.00177 -1.86497 D81 3.01045 -0.00005 -0.00571 0.01335 0.00749 3.01794 D82 -0.11306 0.00005 -0.00266 0.01589 0.01318 -0.09988 D83 -1.80773 0.00039 -0.00336 0.00702 0.00238 -1.80535 D84 1.35194 0.00049 -0.00032 0.00956 0.00808 1.36002 D85 3.13497 -0.00003 -0.00721 0.00079 -0.00640 3.12857 D86 -0.01875 0.00003 -0.00823 0.00360 -0.00461 -0.02337 D87 0.00171 0.00013 -0.00602 0.00772 0.00170 0.00341 D88 3.13118 0.00019 -0.00704 0.01053 0.00349 3.13466 D89 -3.12625 0.00002 0.00447 0.00002 0.00451 -3.12174 D90 0.05261 0.00003 0.00444 0.00025 0.00471 0.05732 D91 0.00751 -0.00012 0.00336 -0.00644 -0.00308 0.00443 D92 -3.09681 -0.00011 0.00333 -0.00621 -0.00288 -3.09969 D93 -0.00663 -0.00005 0.00380 -0.00367 0.00013 -0.00650 D94 3.13056 0.00002 0.00145 0.00023 0.00168 3.13224 D95 -3.13609 -0.00012 0.00484 -0.00653 -0.00168 -3.13776 D96 0.00110 -0.00005 0.00250 -0.00263 -0.00013 0.00098 D97 -0.01182 0.00004 0.00156 0.00106 0.00262 -0.00919 D98 -3.13475 0.00005 -0.00101 0.00230 0.00130 -3.13346 D99 3.09236 0.00002 0.00155 0.00084 0.00240 3.09476 D100 -0.03057 0.00004 -0.00102 0.00208 0.00107 -0.02951 D101 0.00234 -0.00004 0.00114 -0.00174 -0.00060 0.00174 D102 3.13573 0.00004 -0.00088 0.00231 0.00143 3.13716 D103 -3.13483 -0.00011 0.00350 -0.00566 -0.00216 -3.13699 D104 -0.00144 -0.00003 0.00148 -0.00161 -0.00013 -0.00157 D105 0.00687 0.00004 -0.00382 0.00304 -0.00078 0.00609 D106 -3.12652 -0.00004 -0.00180 -0.00101 -0.00281 -3.12933 D107 3.12972 0.00003 -0.00123 0.00179 0.00056 3.13028 D108 -0.00367 -0.00005 0.00079 -0.00226 -0.00147 -0.00514 D109 -3.05999 0.00008 0.00369 0.00141 0.00509 -3.05490 D110 0.07287 0.00016 -0.00093 0.00715 0.00620 0.07908 D111 0.01948 -0.00025 0.00067 -0.00916 -0.00849 0.01099 D112 -3.13085 -0.00017 -0.00394 -0.00342 -0.00737 -3.13822 D113 3.07183 -0.00012 -0.00396 -0.00260 -0.00658 3.06525 D114 -0.06429 -0.00006 -0.00778 -0.00016 -0.00796 -0.07224 D115 -0.01005 0.00020 -0.00106 0.00767 0.00662 -0.00343 D116 3.13703 0.00027 -0.00488 0.01011 0.00524 -3.14092 D117 -0.01226 0.00014 -0.00064 0.00554 0.00490 -0.00735 D118 3.13034 0.00011 -0.00050 0.00466 0.00417 3.13451 D119 3.13789 0.00006 0.00388 -0.00005 0.00381 -3.14148 D120 -0.00270 0.00003 0.00402 -0.00093 0.00308 0.00038 D121 -0.00665 -0.00005 0.00142 -0.00258 -0.00117 -0.00782 D122 3.14054 0.00002 -0.00048 0.00086 0.00037 3.14091 D123 3.12947 -0.00012 0.00524 -0.00501 0.00021 3.12969 D124 -0.00653 -0.00004 0.00334 -0.00158 0.00176 -0.00477 D125 -0.00462 0.00002 0.00098 -0.00032 0.00066 -0.00396 D126 3.14096 -0.00005 0.00057 -0.00193 -0.00135 3.13960 D127 3.13596 0.00005 0.00084 0.00056 0.00140 3.13736 D128 -0.00165 -0.00002 0.00043 -0.00104 -0.00061 -0.00226 D129 0.01405 -0.00006 -0.00137 -0.00115 -0.00252 0.01153 D130 -3.13153 0.00001 -0.00096 0.00046 -0.00050 -3.13203 D131 -3.13320 -0.00013 0.00055 -0.00462 -0.00408 -3.13727 D132 0.00441 -0.00007 0.00096 -0.00302 -0.00206 0.00235 D133 -3.10029 -0.00009 0.00197 -0.00458 -0.00265 -3.10294 D134 0.04320 -0.00014 -0.00086 -0.00464 -0.00553 0.03767 D135 -0.01603 0.00012 -0.00073 0.00228 0.00154 -0.01449 D136 3.12746 0.00008 -0.00356 0.00222 -0.00134 3.12612 D137 3.10712 0.00010 -0.00222 0.00540 0.00311 3.11024 D138 -0.02722 0.00011 -0.00330 0.00793 0.00456 -0.02265 D139 0.02091 -0.00009 0.00056 -0.00144 -0.00087 0.02004 D140 -3.11343 -0.00009 -0.00053 0.00109 0.00058 -3.11285 D141 0.00305 -0.00007 0.00029 -0.00149 -0.00121 0.00185 D142 -3.13772 -0.00003 -0.00049 -0.00016 -0.00064 -3.13836 D143 -3.14040 -0.00002 0.00307 -0.00143 0.00162 -3.13878 D144 0.00201 0.00002 0.00230 -0.00010 0.00219 0.00419 D145 -0.01284 0.00000 0.00007 -0.00021 -0.00015 -0.01299 D146 3.14107 0.00001 0.00054 0.00018 0.00072 -3.14139 D147 3.12147 -0.00000 0.00116 -0.00275 -0.00160 3.11986 D148 -0.00781 -0.00000 0.00164 -0.00236 -0.00073 -0.00854 D149 0.00523 -0.00002 0.00034 -0.00016 0.00018 0.00541 D150 3.13954 0.00006 -0.00173 0.00218 0.00046 3.14000 D151 -3.13718 -0.00006 0.00111 -0.00150 -0.00039 -3.13758 D152 -0.00287 0.00002 -0.00095 0.00085 -0.00011 -0.00298 D153 -0.00033 0.00005 -0.00051 0.00101 0.00050 0.00017 D154 -3.13464 -0.00003 0.00155 -0.00133 0.00022 -3.13442 D155 3.12887 0.00005 -0.00100 0.00062 -0.00039 3.12849 D156 -0.00544 -0.00003 0.00106 -0.00172 -0.00066 -0.00611 D157 3.05942 -0.00005 0.00090 -0.00360 -0.00269 3.05674 D158 -0.09584 -0.00005 0.00313 -0.00578 -0.00264 -0.09848 D159 -0.00840 -0.00003 -0.00139 0.00249 0.00109 -0.00731 D160 3.11952 -0.00003 0.00084 0.00030 0.00114 3.12066 D161 -3.05266 0.00004 0.00080 0.00271 0.00353 -3.04913 D162 0.09332 0.00001 0.00222 -0.00182 0.00041 0.09373 D163 0.01642 0.00002 0.00303 -0.00318 -0.00015 0.01627 D164 -3.12079 -0.00000 0.00445 -0.00771 -0.00327 -3.12406 D165 -0.00491 0.00003 -0.00102 0.00010 -0.00092 -0.00583 D166 3.13791 -0.00002 0.00164 -0.00252 -0.00087 3.13704 D167 -3.13280 0.00003 -0.00325 0.00229 -0.00095 -3.13376 D168 0.01002 -0.00002 -0.00058 -0.00033 -0.00091 0.00912 D169 -0.01112 -0.00001 -0.00224 0.00127 -0.00097 -0.01208 D170 3.13082 -0.00002 -0.00060 -0.00075 -0.00135 3.12947 D171 3.12607 0.00001 -0.00365 0.00582 0.00216 3.12824 D172 -0.01518 0.00001 -0.00201 0.00379 0.00178 -0.01339 D173 0.01035 -0.00002 0.00181 -0.00203 -0.00022 0.01014 D174 -3.13718 -0.00003 0.00104 -0.00073 0.00031 -3.13688 D175 -3.13248 0.00003 -0.00086 0.00060 -0.00026 -3.13274 D176 0.00317 0.00002 -0.00163 0.00189 0.00026 0.00343 D177 -0.00236 0.00001 -0.00018 0.00134 0.00116 -0.00120 D178 -3.13800 0.00002 0.00060 0.00004 0.00064 -3.13736 D179 3.13889 0.00001 -0.00184 0.00338 0.00154 3.14043 D180 0.00325 0.00002 -0.00107 0.00208 0.00102 0.00427 D181 -3.08827 0.00004 0.01049 -0.00243 0.00856 -3.07971 D182 0.04364 -0.00005 0.01720 -0.00987 0.00772 0.05136 D183 0.03484 -0.00007 0.00780 -0.00508 0.00273 0.03756 D184 -3.11643 -0.00017 0.01451 -0.01252 0.00188 -3.11455 D185 3.08998 -0.00007 -0.00525 -0.00102 -0.00564 3.08434 D186 -0.05390 0.00007 -0.01716 0.00904 -0.00758 -0.06148 D187 -0.03472 0.00001 -0.00176 0.00138 -0.00048 -0.03519 D188 3.10459 0.00016 -0.01367 0.01144 -0.00241 3.10218 D189 -0.00981 0.00009 -0.00791 0.00549 -0.00235 -0.01216 D190 3.13441 -0.00006 0.00035 -0.00334 -0.00303 3.13138 D191 3.14131 0.00019 -0.01454 0.01283 -0.00151 3.13980 D192 0.00234 0.00003 -0.00628 0.00400 -0.00219 0.00015 D193 0.00947 0.00002 -0.00422 0.00191 -0.00218 0.00729 D194 -3.13774 0.00005 -0.00539 0.00387 -0.00151 -3.13926 D195 -3.12985 -0.00012 0.00758 -0.00808 -0.00026 -3.13011 D196 0.00612 -0.00009 0.00641 -0.00612 0.00041 0.00653 D197 -0.01596 -0.00005 0.00171 -0.00204 -0.00040 -0.01636 D198 3.14095 -0.00012 0.00125 -0.00490 -0.00370 3.13726 D199 3.12300 0.00010 -0.00659 0.00684 0.00027 3.12327 D200 -0.00327 0.00003 -0.00705 0.00398 -0.00302 -0.00629 D201 0.01608 -0.00000 0.00429 -0.00162 0.00264 0.01872 D202 -3.14082 0.00006 0.00474 0.00125 0.00592 -3.13490 D203 -3.11986 -0.00003 0.00548 -0.00359 0.00196 -3.11790 D204 0.00642 0.00003 0.00592 -0.00072 0.00525 0.01167 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.191531 0.001800 NO RMS Displacement 0.033813 0.001200 NO Predicted change in Energy=-1.615310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.398514 0.449271 -1.079126 2 6 0 -0.711483 1.094399 -2.684469 3 1 0 -0.689782 0.220246 -3.344662 4 1 0 -1.469264 1.767017 -3.099628 5 6 0 0.670861 1.767010 -2.689138 6 1 0 0.791306 2.260829 -3.660525 7 1 0 0.727849 2.558665 -1.935949 8 6 0 1.849486 0.800518 -2.501267 9 1 0 2.786122 1.292566 -2.779617 10 1 0 1.725213 -0.068659 -3.155519 11 15 0 1.999375 0.190009 -0.753333 12 46 0 0.032118 -0.764736 0.253738 13 6 0 -2.804788 -0.518007 -1.741007 14 6 0 -4.126043 -0.063440 -1.725300 15 6 0 -2.512336 -1.768977 -2.304809 16 6 0 -5.143801 -0.852924 -2.263677 17 1 0 -4.363521 0.899213 -1.286068 18 6 0 -3.527647 -2.550187 -2.849378 19 1 0 -1.491094 -2.141929 -2.282973 20 6 0 -4.847830 -2.094094 -2.826305 21 1 0 -6.169503 -0.496267 -2.239761 22 1 0 -3.292100 -3.520053 -3.276454 23 1 0 -5.641769 -2.707558 -3.240434 24 6 0 -2.140752 1.901195 -0.252228 25 6 0 -1.820248 3.215558 -0.618905 26 6 0 -2.992303 1.687947 0.845596 27 6 0 -2.328648 4.295468 0.103706 28 1 0 -1.169074 3.413086 -1.462255 29 6 0 -3.504251 2.769711 1.557970 30 1 0 -3.250175 0.680038 1.143526 31 6 0 -3.169341 4.076061 1.194572 32 1 0 -2.065257 5.307152 -0.189557 33 1 0 -4.160909 2.586493 2.402665 34 1 0 -3.562939 4.916722 1.757328 35 6 0 3.617611 -0.650058 -0.738220 36 6 0 4.179154 -1.199704 -1.898211 37 6 0 4.286733 -0.802303 0.486241 38 6 0 5.398490 -1.875575 -1.838981 39 1 0 3.674719 -1.108306 -2.854748 40 6 0 5.506613 -1.471924 0.538990 41 1 0 3.845536 -0.403199 1.392314 42 6 0 6.065413 -2.009898 -0.621521 43 1 0 5.824941 -2.294528 -2.745238 44 1 0 6.014871 -1.583746 1.491553 45 1 0 7.013177 -2.536930 -0.575222 46 6 0 2.321857 1.774845 0.117263 47 6 0 3.508801 2.491366 -0.094684 48 6 0 1.327239 2.325791 0.937012 49 6 0 3.692410 3.739773 0.495946 50 1 0 4.292447 2.062726 -0.712713 51 6 0 1.507445 3.581619 1.519967 52 1 0 0.413871 1.769065 1.117900 53 6 0 2.689000 4.289813 1.299698 54 1 0 4.616946 4.285338 0.329339 55 1 0 0.722842 3.999497 2.143261 56 1 0 2.833183 5.265052 1.755192 57 6 0 -1.562944 -1.305979 1.408089 58 6 0 -2.567385 -2.200074 1.031869 59 6 0 -1.647316 -0.693985 2.667546 60 6 0 -3.657294 -2.445161 1.873491 61 1 0 -2.519100 -2.708348 0.077087 62 6 0 -2.732722 -0.939201 3.510494 63 1 0 -0.860323 -0.023615 2.998029 64 6 0 -3.749683 -1.809139 3.110694 65 1 0 -4.432894 -3.137297 1.557724 66 1 0 -2.780509 -0.453199 4.482111 67 1 0 -4.598339 -1.997028 3.761705 68 35 0 1.437068 -2.282201 1.655436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1131372 0.0718905 0.0630337 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5601.0609784387 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5600.8374139817 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25190 LenP2D= 76893. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.72D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005624 0.000447 0.001732 Ang= 0.68 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.35997743 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25190 LenP2D= 76893. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000476806 0.000498071 -0.001095675 2 6 -0.000067122 0.000066818 0.000253854 3 1 -0.000058550 -0.000022410 -0.000349591 4 1 -0.000069727 0.000500736 0.000020757 5 6 0.000145620 -0.000615761 -0.000081207 6 1 0.000284319 0.000038419 -0.000124626 7 1 -0.000273554 -0.000109665 0.000073912 8 6 0.000949749 0.000052415 -0.000380411 9 1 -0.000283227 0.000224410 0.000064440 10 1 0.000147587 -0.000087548 0.000389410 11 15 0.000319754 0.000649843 -0.000217134 12 46 -0.001400080 -0.001045155 0.002691610 13 6 -0.000547847 -0.000006553 -0.000478740 14 6 0.000380146 0.000630049 0.000177027 15 6 -0.000439835 -0.000296924 -0.000105803 16 6 0.000257385 0.000032436 -0.000048365 17 1 0.000190272 -0.000296617 0.000236773 18 6 0.000011266 -0.000153145 0.000300193 19 1 0.000086774 0.000102120 0.000066485 20 6 0.000064734 0.000207695 -0.000104071 21 1 -0.000260979 -0.000090738 0.000031978 22 1 -0.000006460 -0.000057079 -0.000022651 23 1 0.000162109 -0.000073184 0.000033571 24 6 -0.000202242 -0.000447911 0.000272071 25 6 -0.000678174 0.000032281 0.000272475 26 6 0.000476384 -0.000272027 -0.000259892 27 6 -0.000023973 0.000209411 -0.000086547 28 1 0.000281018 -0.000292138 -0.000303210 29 6 0.000023910 0.000093181 0.000115996 30 1 -0.000015219 -0.000025993 -0.000043862 31 6 -0.000097725 -0.000263708 0.000043100 32 1 0.000024381 0.000020339 -0.000050062 33 1 -0.000043214 -0.000009322 -0.000065373 34 1 0.000045673 0.000174740 -0.000064191 35 6 0.000189468 -0.000232216 0.000365419 36 6 0.000021786 0.000071893 0.000284803 37 6 -0.000113407 0.000352353 -0.000526156 38 6 -0.000112811 -0.000067287 -0.000135647 39 1 -0.000185256 0.000074210 -0.000411854 40 6 0.000333822 0.000263295 -0.000228766 41 1 -0.000299803 -0.000289108 0.000403433 42 6 0.000277773 -0.000014278 0.000270125 43 1 -0.000077239 -0.000096070 0.000107452 44 1 -0.000049963 0.000004644 -0.000060082 45 1 -0.000265631 -0.000121814 0.000081852 46 6 0.000005055 0.000094596 -0.000324947 47 6 -0.000604034 0.000032350 0.000147391 48 6 -0.000163523 0.000211351 0.000033300 49 6 0.000074854 0.000300449 -0.000048881 50 1 0.000107407 0.000058267 -0.000167795 51 6 -0.000261134 -0.000089311 0.000179284 52 1 -0.000141200 -0.000118278 0.000003996 53 6 0.000226144 -0.000451437 0.000117898 54 1 0.000224432 -0.000064105 -0.000116983 55 1 -0.000101537 -0.000000965 0.000043647 56 1 0.000033967 -0.000026044 -0.000041027 57 6 0.000630793 0.000126767 -0.000575637 58 6 -0.000605022 0.000073102 0.000085274 59 6 -0.000642251 -0.000175423 0.000595263 60 6 0.000093622 -0.000263203 -0.000386929 61 1 0.000117420 -0.000020425 0.000649851 62 6 0.000099095 0.000201102 -0.000376004 63 1 -0.000228905 0.000483887 0.000117163 64 6 0.000161319 0.000319111 -0.000076514 65 1 0.000402914 -0.000252585 0.000185314 66 1 0.000022846 -0.000026501 0.000137802 67 1 0.000162775 -0.000058157 -0.000253717 68 35 0.000806264 0.000332743 -0.001240571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691610 RMS 0.000367206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128655 RMS 0.000208534 Search for a local minimum. Step number 14 out of a maximum of 408 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 11 12 13 14 DE= -2.00D-04 DEPred=-1.62D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 3.4878D+00 4.9992D-01 Trust test= 1.24D+00 RLast= 1.67D-01 DXMaxT set to 2.07D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00325 0.00371 0.00515 0.00600 Eigenvalues --- 0.00663 0.00739 0.00821 0.01113 0.01286 Eigenvalues --- 0.01481 0.01527 0.01640 0.01690 0.01785 Eigenvalues --- 0.01913 0.02012 0.02021 0.02049 0.02051 Eigenvalues --- 0.02068 0.02074 0.02080 0.02081 0.02086 Eigenvalues --- 0.02090 0.02093 0.02095 0.02102 0.02106 Eigenvalues --- 0.02112 0.02117 0.02122 0.02123 0.02124 Eigenvalues --- 0.02133 0.02134 0.02137 0.02140 0.02141 Eigenvalues --- 0.02143 0.02144 0.02145 0.02149 0.02151 Eigenvalues --- 0.02152 0.02157 0.02168 0.02169 0.02177 Eigenvalues --- 0.02186 0.02203 0.02232 0.02248 0.02591 Eigenvalues --- 0.02854 0.03196 0.03424 0.03843 0.04220 Eigenvalues --- 0.04572 0.04797 0.04952 0.05420 0.06125 Eigenvalues --- 0.06874 0.07304 0.08174 0.08288 0.08598 Eigenvalues --- 0.09008 0.09384 0.09742 0.10556 0.10851 Eigenvalues --- 0.12473 0.13003 0.13491 0.14547 0.14949 Eigenvalues --- 0.15717 0.15900 0.15965 0.15987 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16009 Eigenvalues --- 0.16014 0.16030 0.16055 0.16068 0.16173 Eigenvalues --- 0.16719 0.17852 0.18772 0.20455 0.21375 Eigenvalues --- 0.21821 0.21924 0.21998 0.22000 0.22000 Eigenvalues --- 0.22004 0.22010 0.22017 0.22026 0.22047 Eigenvalues --- 0.22102 0.22762 0.23381 0.23476 0.23495 Eigenvalues --- 0.23558 0.23702 0.23976 0.24175 0.25255 Eigenvalues --- 0.26283 0.26766 0.27257 0.28069 0.29913 Eigenvalues --- 0.31484 0.33414 0.33873 0.33933 0.34046 Eigenvalues --- 0.34230 0.34307 0.34505 0.34799 0.35007 Eigenvalues --- 0.35039 0.35067 0.35095 0.35126 0.35184 Eigenvalues --- 0.35208 0.35247 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35331 0.35421 0.35468 0.35490 Eigenvalues --- 0.35571 0.35754 0.35855 0.35973 0.36133 Eigenvalues --- 0.36352 0.37115 0.38161 0.40936 0.41455 Eigenvalues --- 0.41599 0.41628 0.41737 0.41746 0.41845 Eigenvalues --- 0.41920 0.42060 0.43011 0.44908 0.45089 Eigenvalues --- 0.45195 0.45259 0.45432 0.45537 0.45656 Eigenvalues --- 0.45693 0.45858 0.45961 0.46065 0.46219 Eigenvalues --- 0.46272 0.46352 0.46417 0.46585 0.46609 Eigenvalues --- 0.46787 0.46924 0.50838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.18184121D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.72106 -0.96029 -0.62936 -0.11294 -0.10709 RFO-DIIS coefs: 0.00644 0.36001 -0.27783 Iteration 1 RMS(Cart)= 0.08642363 RMS(Int)= 0.00177471 Iteration 2 RMS(Cart)= 0.00303522 RMS(Int)= 0.00040199 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00040198 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51780 -0.00043 0.01202 -0.00544 0.00611 3.52391 R2 4.34926 -0.00057 -0.01138 -0.00112 -0.01214 4.33712 R3 3.45945 -0.00005 0.00760 -0.00204 0.00556 3.46501 R4 3.45503 -0.00066 -0.00344 -0.00106 -0.00450 3.45052 R5 2.07049 -0.00019 0.00295 -0.00212 0.00082 2.07132 R6 2.06923 0.00029 -0.00081 0.00154 0.00073 2.06996 R7 2.90508 -0.00069 -0.00135 -0.00248 -0.00423 2.90085 R8 2.07178 -0.00012 0.00078 -0.00083 -0.00005 2.07173 R9 2.06773 -0.00009 0.00010 -0.00019 -0.00009 2.06764 R10 2.90217 -0.00056 0.00515 -0.00473 -0.00028 2.90188 R11 2.06740 0.00035 -0.00244 0.00219 -0.00024 2.06715 R12 2.06919 0.00032 -0.00074 0.00157 0.00083 2.07003 R13 3.51025 0.00024 -0.00634 0.00262 -0.00349 3.50675 R14 4.54943 0.00028 -0.01032 0.00105 -0.00872 4.54071 R15 3.44564 0.00027 -0.00892 0.00549 -0.00343 3.44221 R16 3.47095 0.00021 -0.01091 0.00581 -0.00510 3.46585 R17 3.85879 0.00003 0.00163 -0.00513 -0.00350 3.85529 R18 4.72104 0.00002 0.02123 -0.01574 0.00549 4.72653 R19 2.64061 0.00063 -0.00146 0.00268 0.00124 2.64185 R20 2.65123 0.00036 -0.00455 0.00283 -0.00170 2.64953 R21 2.63816 0.00005 -0.00050 0.00056 0.00006 2.63822 R22 2.04930 -0.00035 0.00129 -0.00192 -0.00063 2.04867 R23 2.63052 0.00027 -0.00132 0.00128 -0.00004 2.63048 R24 2.05495 -0.00012 0.00146 -0.00120 0.00026 2.05521 R25 2.63524 -0.00001 0.00120 -0.00105 0.00014 2.63538 R26 2.05263 -0.00028 0.00233 -0.00195 0.00038 2.05301 R27 2.63983 0.00022 -0.00156 0.00132 -0.00025 2.63958 R28 2.05148 0.00005 -0.00034 0.00035 0.00000 2.05148 R29 2.05118 0.00018 -0.00164 0.00138 -0.00026 2.05093 R30 2.64880 -0.00009 -0.00121 0.00080 -0.00040 2.64840 R31 2.65628 0.00041 -0.00180 0.00177 -0.00001 2.65627 R32 2.63672 0.00017 -0.00177 0.00133 -0.00044 2.63628 R33 2.04779 -0.00044 0.00493 -0.00370 0.00123 2.04902 R34 2.63194 0.00003 0.00128 -0.00052 0.00076 2.63270 R35 2.04505 0.00003 0.00146 -0.00106 0.00039 2.04544 R36 2.63540 0.00005 0.00130 -0.00058 0.00070 2.63610 R37 2.05180 -0.00000 0.00020 -0.00007 0.00013 2.05193 R38 2.63938 0.00006 0.00033 -0.00028 0.00004 2.63942 R39 2.05127 0.00003 -0.00100 0.00063 -0.00037 2.05090 R40 2.05131 0.00019 -0.00177 0.00141 -0.00035 2.05096 R41 2.64765 0.00001 0.00020 0.00094 0.00112 2.64878 R42 2.65250 0.00026 -0.00106 0.00002 -0.00106 2.65144 R43 2.63689 0.00014 -0.00261 0.00133 -0.00127 2.63562 R44 2.05083 -0.00044 0.00533 -0.00457 0.00075 2.05158 R45 2.63160 -0.00021 0.00199 -0.00086 0.00113 2.63273 R46 2.04833 -0.00056 0.00245 -0.00233 0.00011 2.04845 R47 2.63550 -0.00015 0.00219 -0.00107 0.00114 2.63664 R48 2.05162 0.00015 -0.00136 0.00122 -0.00013 2.05149 R49 2.63782 0.00031 -0.00315 0.00178 -0.00135 2.63647 R50 2.05121 0.00008 -0.00078 0.00064 -0.00014 2.05107 R51 2.05117 0.00029 -0.00221 0.00189 -0.00032 2.05085 R52 2.65044 0.00038 -0.00471 0.00284 -0.00187 2.64857 R53 2.64885 -0.00037 0.00087 -0.00112 -0.00025 2.64860 R54 2.63281 0.00001 0.00097 -0.00031 0.00066 2.63348 R55 2.05259 -0.00020 0.00202 -0.00157 0.00045 2.05304 R56 2.63846 -0.00040 0.00226 -0.00206 0.00021 2.63867 R57 2.05008 -0.00007 -0.00153 0.00153 -0.00000 2.05007 R58 2.64250 -0.00030 0.00133 -0.00139 -0.00006 2.64245 R59 2.05291 -0.00025 0.00205 -0.00177 0.00028 2.05320 R60 2.63624 -0.00052 0.00466 -0.00357 0.00108 2.63732 R61 2.05165 -0.00009 0.00054 -0.00052 0.00002 2.05167 R62 2.05221 -0.00001 -0.00020 0.00004 -0.00015 2.05205 R63 2.63876 0.00004 -0.00121 0.00083 -0.00035 2.63841 R64 2.65093 -0.00034 0.00748 -0.00283 0.00469 2.65562 R65 2.64312 0.00079 -0.00370 0.00379 0.00009 2.64321 R66 2.04604 0.00058 -0.00262 0.00330 0.00068 2.04673 R67 2.63805 0.00043 -0.00795 0.00466 -0.00330 2.63475 R68 2.05100 0.00042 -0.00280 0.00254 -0.00026 2.05074 R69 2.63461 0.00058 -0.00324 0.00292 -0.00035 2.63426 R70 2.05304 0.00050 -0.00393 0.00345 -0.00048 2.05257 R71 2.63943 0.00038 0.00095 0.00082 0.00173 2.64116 R72 2.05496 -0.00013 0.00171 -0.00139 0.00032 2.05528 R73 2.05219 0.00029 -0.00282 0.00235 -0.00047 2.05172 A1 2.04071 0.00024 -0.00130 0.00473 0.00358 2.04429 A2 1.72625 -0.00032 -0.00318 -0.00358 -0.00665 1.71960 A3 1.83863 0.00015 0.01257 -0.00804 0.00420 1.84283 A4 1.99125 0.00012 0.01960 -0.00468 0.01435 2.00560 A5 1.99250 -0.00052 -0.01980 0.00301 -0.01670 1.97580 A6 1.84550 0.00038 -0.00564 0.00799 0.00240 1.84790 A7 1.82393 -0.00015 -0.00675 -0.00007 -0.00678 1.81715 A8 1.85921 0.00021 -0.00573 0.00211 -0.00313 1.85608 A9 2.07843 -0.00008 0.01639 -0.00357 0.01192 2.09035 A10 1.84974 0.00014 -0.00236 0.00323 0.00071 1.85045 A11 1.90650 0.00010 -0.00164 0.00041 -0.00075 1.90575 A12 1.93091 -0.00019 -0.00192 -0.00125 -0.00311 1.92779 A13 1.87397 -0.00031 -0.00188 -0.00154 -0.00324 1.87073 A14 1.94045 0.00021 -0.00413 0.00417 0.00042 1.94087 A15 1.99805 0.00019 0.01100 -0.00430 0.00576 2.00381 A16 1.85281 0.00002 0.00280 -0.00096 0.00169 1.85450 A17 1.88340 0.00020 -0.00990 0.00547 -0.00393 1.87947 A18 1.90831 -0.00032 0.00127 -0.00249 -0.00116 1.90715 A19 1.92078 -0.00010 -0.00450 -0.00066 -0.00500 1.91578 A20 1.91703 -0.00015 -0.00060 -0.00033 -0.00107 1.91596 A21 1.96479 0.00011 0.00529 -0.00275 0.00240 1.96718 A22 1.87776 0.00003 -0.00210 0.00179 -0.00031 1.87744 A23 1.89458 -0.00009 0.01069 -0.00451 0.00612 1.90070 A24 1.88653 0.00020 -0.00903 0.00674 -0.00214 1.88440 A25 2.04658 -0.00042 -0.02207 0.00406 -0.01748 2.02910 A26 1.80374 0.00006 -0.00200 0.00526 0.00246 1.80620 A27 1.74833 0.00029 -0.00470 0.00318 -0.00123 1.74710 A28 2.14010 0.00033 -0.00272 0.00055 -0.00272 2.13738 A29 1.86229 0.00010 0.03336 -0.01386 0.01929 1.88157 A30 1.81088 -0.00036 0.00160 0.00047 0.00216 1.81304 A31 1.62733 -0.00002 0.02042 -0.00459 0.01470 1.64203 A32 1.55244 0.00012 -0.02085 0.00538 -0.01247 1.53997 A33 3.04044 -0.00010 -0.01154 0.00928 -0.00360 3.03685 A34 2.94075 -0.00059 0.00725 -0.00338 0.00406 2.94481 A35 1.58684 0.00012 -0.00063 -0.00203 -0.00653 1.58031 A36 1.53190 -0.00015 -0.00011 0.00009 0.00336 1.53526 A37 2.15364 0.00068 -0.00292 0.00338 0.00035 2.15399 A38 2.04463 -0.00055 0.00328 -0.00289 0.00027 2.04490 A39 2.08481 -0.00013 -0.00037 -0.00058 -0.00101 2.08381 A40 2.09558 -0.00006 0.00088 -0.00055 0.00035 2.09593 A41 2.09484 0.00028 0.00087 0.00119 0.00205 2.09688 A42 2.09272 -0.00022 -0.00172 -0.00064 -0.00238 2.09034 A43 2.10085 0.00003 0.00100 -0.00000 0.00102 2.10187 A44 2.08691 -0.00004 -0.00291 0.00099 -0.00193 2.08498 A45 2.09482 0.00001 0.00190 -0.00090 0.00099 2.09581 A46 2.09924 0.00014 -0.00093 0.00096 0.00003 2.09928 A47 2.08776 -0.00008 0.00001 -0.00042 -0.00042 2.08734 A48 2.09618 -0.00006 0.00091 -0.00053 0.00038 2.09657 A49 2.09395 -0.00004 0.00062 -0.00046 0.00015 2.09410 A50 2.09097 0.00001 0.00077 -0.00033 0.00043 2.09139 A51 2.09814 0.00003 -0.00129 0.00074 -0.00055 2.09759 A52 2.09190 0.00006 -0.00113 0.00060 -0.00054 2.09136 A53 2.09638 -0.00005 0.00209 -0.00099 0.00110 2.09749 A54 2.09489 -0.00000 -0.00096 0.00039 -0.00056 2.09433 A55 2.13355 -0.00035 -0.00133 -0.00460 -0.00606 2.12749 A56 2.06996 0.00015 -0.00163 0.00520 0.00343 2.07339 A57 2.07726 0.00019 0.00155 -0.00032 0.00114 2.07840 A58 2.10245 -0.00005 -0.00102 0.00057 -0.00043 2.10201 A59 2.10821 -0.00023 0.00226 -0.00249 -0.00025 2.10796 A60 2.07251 0.00028 -0.00123 0.00192 0.00067 2.07318 A61 2.09939 -0.00024 0.00019 -0.00103 -0.00082 2.09857 A62 2.09516 0.00013 0.00344 -0.00012 0.00329 2.09846 A63 2.08862 0.00010 -0.00359 0.00115 -0.00247 2.08615 A64 2.09784 -0.00009 0.00099 -0.00092 0.00007 2.09791 A65 2.08620 0.00010 -0.00195 0.00138 -0.00056 2.08564 A66 2.09914 -0.00001 0.00096 -0.00046 0.00050 2.09964 A67 2.10046 0.00005 -0.00125 0.00123 -0.00002 2.10044 A68 2.08207 -0.00003 -0.00008 -0.00044 -0.00051 2.08156 A69 2.10064 -0.00002 0.00132 -0.00080 0.00052 2.10115 A70 2.08888 0.00013 -0.00029 0.00042 0.00012 2.08900 A71 2.09700 -0.00011 0.00083 -0.00063 0.00020 2.09721 A72 2.09730 -0.00003 -0.00054 0.00021 -0.00032 2.09698 A73 2.12891 0.00021 -0.00597 0.00420 -0.00163 2.12728 A74 2.07177 -0.00010 0.00460 -0.00309 0.00165 2.07342 A75 2.08131 -0.00011 0.00132 -0.00120 0.00020 2.08151 A76 2.10030 0.00011 -0.00039 0.00044 0.00001 2.10031 A77 2.10645 -0.00017 -0.00243 0.00100 -0.00142 2.10503 A78 2.07644 0.00006 0.00282 -0.00144 0.00139 2.07784 A79 2.09761 0.00003 -0.00109 0.00093 -0.00019 2.09742 A80 2.08890 0.00014 0.00058 0.00003 0.00062 2.08953 A81 2.09664 -0.00017 0.00049 -0.00096 -0.00045 2.09618 A82 2.09621 -0.00006 -0.00051 0.00022 -0.00028 2.09593 A83 2.08831 0.00008 0.00181 -0.00055 0.00126 2.08957 A84 2.09866 -0.00002 -0.00130 0.00032 -0.00098 2.09768 A85 2.09961 0.00002 -0.00037 0.00027 -0.00011 2.09950 A86 2.08628 -0.00002 -0.00113 0.00038 -0.00074 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-0.00120 -0.00001 0.00235 -0.00070 0.00165 0.00044 D178 -3.13736 0.00001 0.00244 -0.00104 0.00139 -3.13597 D179 3.14043 -0.00003 0.00101 0.00064 0.00165 -3.14111 D180 0.00427 -0.00000 0.00110 0.00029 0.00139 0.00566 D181 -3.07971 0.00004 -0.00469 0.00753 0.00390 -3.07580 D182 0.05136 -0.00005 0.00295 -0.00145 0.00233 0.05369 D183 0.03756 -0.00009 0.00723 -0.00497 0.00223 0.03979 D184 -3.11455 -0.00019 0.01486 -0.01396 0.00066 -3.11390 D185 3.08434 -0.00010 0.01380 -0.01395 0.00110 3.08544 D186 -0.06148 0.00011 -0.00849 0.00520 -0.00222 -0.06370 D187 -0.03519 0.00000 0.00514 -0.00261 0.00233 -0.03286 D188 3.10218 0.00021 -0.01715 0.01654 -0.00099 3.10119 D189 -0.01216 0.00013 -0.01289 0.00889 -0.00385 -0.01601 D190 3.13138 -0.00001 -0.00295 -0.00108 -0.00408 3.12730 D191 3.13980 0.00022 -0.02042 0.01773 -0.00229 3.13751 D192 0.00015 0.00008 -0.01047 0.00776 -0.00252 -0.00237 D193 0.00729 0.00005 -0.01189 0.00630 -0.00535 0.00194 D194 -3.13926 0.00008 -0.01331 0.00924 -0.00406 3.13987 D195 -3.13011 -0.00015 0.01020 -0.01271 -0.00204 -3.13215 D196 0.00653 -0.00012 0.00878 -0.00977 -0.00076 0.00577 D197 -0.01636 -0.00005 0.00577 -0.00494 0.00068 -0.01568 D198 3.13726 -0.00005 -0.00411 -0.00118 -0.00540 3.13186 D199 3.12327 0.00009 -0.00423 0.00509 0.00091 3.12418 D200 -0.00629 0.00009 -0.01411 0.00885 -0.00518 -0.01147 D201 0.01872 -0.00003 0.00650 -0.00256 0.00384 0.02256 D202 -3.13490 -0.00003 0.01634 -0.00630 0.00992 -3.12499 D203 -3.11790 -0.00006 0.00794 -0.00552 0.00255 -3.11534 D204 0.01167 -0.00006 0.01778 -0.00926 0.00863 0.02030 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.526442 0.001800 NO RMS Displacement 0.086829 0.001200 NO Predicted change in Energy=-2.702332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.408620 0.409684 -1.086685 2 6 0 -0.719449 1.043898 -2.699198 3 1 0 -0.736430 0.169242 -3.359586 4 1 0 -1.464105 1.739994 -3.100176 5 6 0 0.679146 1.675655 -2.734358 6 1 0 0.806679 2.125169 -3.726108 7 1 0 0.761529 2.494955 -2.013859 8 6 0 1.836817 0.690601 -2.516265 9 1 0 2.776716 1.146716 -2.840527 10 1 0 1.678510 -0.207567 -3.123024 11 15 0 2.004371 0.162745 -0.745136 12 46 0 0.029375 -0.734762 0.288063 13 6 0 -2.794228 -0.587054 -1.756544 14 6 0 -4.110538 -0.122332 -1.832610 15 6 0 -2.485513 -1.863231 -2.248341 16 6 0 -5.106175 -0.927920 -2.388295 17 1 0 -4.363298 0.861435 -1.453648 18 6 0 -3.478396 -2.662162 -2.808282 19 1 0 -1.468815 -2.239100 -2.159711 20 6 0 -4.793392 -2.196153 -2.876772 21 1 0 -6.127656 -0.561291 -2.437604 22 1 0 -3.230284 -3.652312 -3.177828 23 1 0 -5.569160 -2.821992 -3.306182 24 6 0 -2.177938 1.855561 -0.279442 25 6 0 -1.775924 3.166469 -0.569333 26 6 0 -3.118849 1.639576 0.742247 27 6 0 -2.300496 4.241593 0.148388 28 1 0 -1.047550 3.364108 -1.347864 29 6 0 -3.644069 2.717417 1.451691 30 1 0 -3.440718 0.634622 0.983195 31 6 0 -3.233680 4.020549 1.161421 32 1 0 -1.976964 5.250850 -0.087746 33 1 0 -4.368637 2.532389 2.238211 34 1 0 -3.639386 4.857224 1.721147 35 6 0 3.606173 -0.703856 -0.709823 36 6 0 4.136863 -1.325555 -1.848480 37 6 0 4.297528 -0.797076 0.507541 38 6 0 5.346108 -2.016577 -1.774806 39 1 0 3.611845 -1.281481 -2.797716 40 6 0 5.509021 -1.481764 0.574157 41 1 0 3.880132 -0.342657 1.398789 42 6 0 6.035762 -2.092451 -0.564293 43 1 0 5.748990 -2.492677 -2.663369 44 1 0 6.034043 -1.547846 1.521803 45 1 0 6.976433 -2.630715 -0.507637 46 6 0 2.362243 1.780986 0.040329 47 6 0 3.562204 2.460150 -0.211094 48 6 0 1.377224 2.394454 0.826345 49 6 0 3.770236 3.736050 0.309343 50 1 0 4.335933 1.981318 -0.804710 51 6 0 1.581181 3.677917 1.337074 52 1 0 0.452394 1.866709 1.033896 53 6 0 2.777215 4.349376 1.079439 54 1 0 4.705469 4.253354 0.113824 55 1 0 0.804046 4.145948 1.933521 56 1 0 2.940356 5.345482 1.479859 57 6 0 -1.573385 -1.225589 1.450983 58 6 0 -2.580107 -2.135760 1.123205 59 6 0 -1.663875 -0.548501 2.679077 60 6 0 -3.674438 -2.332837 1.971753 61 1 0 -2.530348 -2.694892 0.196945 62 6 0 -2.749119 -0.748566 3.531217 63 1 0 -0.876678 0.136454 2.977123 64 6 0 -3.769654 -1.634314 3.174339 65 1 0 -4.450972 -3.037008 1.687315 66 1 0 -2.795436 -0.213884 4.477189 67 1 0 -4.624090 -1.781488 3.827850 68 35 0 1.432542 -2.185136 1.765696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1134386 0.0713448 0.0631814 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5600.0153275758 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5599.7916655689 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25160 LenP2D= 76858. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.70D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999845 0.017492 0.001204 0.001267 Ang= 2.01 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36013526 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25160 LenP2D= 76858. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000261072 0.000702999 0.000223031 2 6 0.001272251 -0.000281258 0.000290199 3 1 -0.000305924 0.000258974 -0.000377159 4 1 -0.000121708 0.000383588 0.000042047 5 6 -0.000182014 -0.000309934 -0.000345119 6 1 0.000414006 0.000420669 -0.000271079 7 1 -0.000205873 0.000097804 0.000205597 8 6 0.001036206 -0.000330971 0.000721148 9 1 -0.000574720 -0.000051265 -0.000221483 10 1 0.000025241 0.000061053 0.000372595 11 15 0.001167678 0.000173403 0.000575689 12 46 -0.001788295 -0.001761931 0.001910709 13 6 -0.000789552 0.000627671 -0.001164634 14 6 0.000318119 0.000516148 0.000427969 15 6 -0.001096125 -0.000923234 -0.000387077 16 6 0.000299758 0.000127955 0.000030592 17 1 -0.000027760 -0.000061764 0.000060989 18 6 0.000204658 -0.000242489 0.000476663 19 1 0.000158409 0.000084590 -0.000080898 20 6 -0.000121957 0.000263827 -0.000099905 21 1 -0.000360488 -0.000180605 -0.000008674 22 1 -0.000078000 -0.000031420 -0.000005648 23 1 0.000310866 -0.000076902 -0.000038181 24 6 0.000171654 -0.000812698 -0.000078838 25 6 -0.000660810 0.000317318 0.000784776 26 6 0.000633469 0.000309873 -0.000651982 27 6 0.000012292 0.000385129 -0.000243001 28 1 0.000525880 -0.000437054 -0.000414176 29 6 -0.000299401 0.000042842 0.000387351 30 1 -0.000278242 -0.000508902 -0.000240399 31 6 -0.000100714 -0.000533912 0.000199454 32 1 0.000011424 0.000010658 -0.000130303 33 1 0.000052177 0.000025564 -0.000095957 34 1 0.000050991 0.000285990 -0.000117043 35 6 -0.000450417 -0.000254592 0.000992697 36 6 0.000734076 0.000157239 0.000157420 37 6 -0.000414499 -0.000098992 -0.000700905 38 6 -0.000587454 -0.000143845 -0.000466528 39 1 -0.000486077 0.000128586 -0.000518875 40 6 0.000835261 0.000599493 -0.000600672 41 1 -0.000351655 -0.000221388 0.000431120 42 6 0.000314328 -0.000119983 0.000881273 43 1 0.000004026 -0.000108703 0.000172606 44 1 -0.000133013 -0.000031315 -0.000062089 45 1 -0.000362123 -0.000192611 0.000022284 46 6 0.000555391 -0.000246911 -0.000779448 47 6 -0.001241031 0.000507376 0.000146210 48 6 -0.000400579 0.000660245 0.000140677 49 6 0.000028588 0.000108141 -0.000023370 50 1 0.000116199 0.000354222 -0.000349683 51 6 -0.000379956 -0.000177116 0.000185905 52 1 -0.000020820 -0.000231284 -0.000161833 53 6 0.000440800 -0.000593930 0.000042078 54 1 0.000346004 -0.000072994 -0.000134790 55 1 -0.000120878 -0.000003758 -0.000017857 56 1 0.000056841 0.000030724 -0.000059314 57 6 0.001829783 0.000858121 -0.003433058 58 6 -0.001107057 -0.000279201 0.001592980 59 6 -0.001764067 -0.000468708 0.002528397 60 6 0.000191956 -0.000055262 -0.000592919 61 1 0.000188369 0.000023225 0.000726338 62 6 0.001244219 0.000033676 -0.000878326 63 1 -0.000313126 0.000538783 0.000022169 64 6 -0.000408846 0.000885031 0.000346885 65 1 0.000567513 -0.000362134 0.000140643 66 1 0.000190032 -0.000008999 0.000293994 67 1 0.000080723 -0.000252683 -0.000536460 68 35 0.000882923 0.000487831 -0.001244807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433058 RMS 0.000614888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798223 RMS 0.000356578 Search for a local minimum. Step number 15 out of a maximum of 408 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 13 14 15 DE= -1.58D-04 DEPred=-2.70D-04 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 3.4878D+00 1.3185D+00 Trust test= 5.84D-01 RLast= 4.40D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00316 0.00347 0.00514 0.00598 Eigenvalues --- 0.00662 0.00736 0.00864 0.01205 0.01269 Eigenvalues --- 0.01487 0.01528 0.01640 0.01698 0.01784 Eigenvalues --- 0.01912 0.02012 0.02022 0.02048 0.02056 Eigenvalues --- 0.02068 0.02078 0.02080 0.02084 0.02087 Eigenvalues --- 0.02090 0.02093 0.02098 0.02102 0.02111 Eigenvalues --- 0.02113 0.02117 0.02123 0.02124 0.02129 Eigenvalues --- 0.02133 0.02134 0.02137 0.02141 0.02142 Eigenvalues --- 0.02143 0.02144 0.02145 0.02149 0.02150 Eigenvalues --- 0.02152 0.02158 0.02168 0.02171 0.02177 Eigenvalues --- 0.02186 0.02204 0.02227 0.02250 0.02564 Eigenvalues --- 0.02855 0.03246 0.03403 0.03840 0.04219 Eigenvalues --- 0.04573 0.04819 0.05049 0.05421 0.06339 Eigenvalues --- 0.06836 0.07350 0.08201 0.08327 0.08641 Eigenvalues --- 0.09197 0.09501 0.09705 0.10621 0.11065 Eigenvalues --- 0.12520 0.13090 0.13460 0.14594 0.14910 Eigenvalues --- 0.15773 0.15862 0.15969 0.15986 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16004 0.16011 Eigenvalues --- 0.16017 0.16030 0.16064 0.16084 0.16173 Eigenvalues --- 0.16747 0.17825 0.18714 0.20583 0.21415 Eigenvalues --- 0.21824 0.21927 0.21998 0.22000 0.22000 Eigenvalues --- 0.22006 0.22008 0.22016 0.22026 0.22044 Eigenvalues --- 0.22104 0.22768 0.23383 0.23490 0.23498 Eigenvalues --- 0.23567 0.23670 0.24000 0.24132 0.25536 Eigenvalues --- 0.26086 0.26808 0.27590 0.28690 0.30441 Eigenvalues --- 0.31419 0.33383 0.33857 0.33929 0.34048 Eigenvalues --- 0.34231 0.34306 0.34524 0.34801 0.35007 Eigenvalues --- 0.35039 0.35066 0.35095 0.35125 0.35183 Eigenvalues --- 0.35210 0.35248 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35331 0.35422 0.35469 0.35491 Eigenvalues --- 0.35579 0.35820 0.35886 0.35909 0.36147 Eigenvalues --- 0.36308 0.37130 0.38145 0.40926 0.41456 Eigenvalues --- 0.41600 0.41627 0.41741 0.41748 0.41831 Eigenvalues --- 0.41877 0.42071 0.43147 0.44956 0.45108 Eigenvalues --- 0.45191 0.45241 0.45492 0.45532 0.45654 Eigenvalues --- 0.45695 0.45844 0.45987 0.46152 0.46222 Eigenvalues --- 0.46270 0.46355 0.46546 0.46585 0.46610 Eigenvalues --- 0.46788 0.46935 0.52694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.52357844D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88007 0.65644 -0.52525 -0.18860 0.25849 RFO-DIIS coefs: -0.17193 -0.11452 0.43760 -0.23230 Iteration 1 RMS(Cart)= 0.02933368 RMS(Int)= 0.00052417 Iteration 2 RMS(Cart)= 0.00025612 RMS(Int)= 0.00050163 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00050163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52391 -0.00052 0.00144 -0.00282 -0.00113 3.52278 R2 4.33712 -0.00107 -0.00006 -0.00206 -0.00295 4.33418 R3 3.46501 -0.00126 0.00092 -0.00253 -0.00161 3.46340 R4 3.45052 -0.00044 -0.00004 -0.00048 -0.00052 3.45001 R5 2.07132 -0.00046 0.00123 -0.00155 -0.00032 2.07100 R6 2.06996 0.00020 -0.00065 0.00075 0.00010 2.07006 R7 2.90085 0.00023 -0.00070 0.00047 0.00041 2.90126 R8 2.07173 -0.00011 0.00040 -0.00046 -0.00006 2.07166 R9 2.06764 -0.00003 0.00008 0.00016 0.00025 2.06788 R10 2.90188 0.00056 0.00160 -0.00106 0.00161 2.90349 R11 2.06715 0.00040 -0.00113 0.00137 0.00025 2.06740 R12 2.07003 0.00016 -0.00054 0.00070 0.00016 2.07018 R13 3.50675 0.00096 -0.00122 0.00242 0.00136 3.50812 R14 4.54071 0.00001 0.00308 -0.00017 0.00228 4.54299 R15 3.44221 0.00093 -0.00244 0.00425 0.00181 3.44402 R16 3.46585 0.00089 -0.00344 0.00428 0.00084 3.46669 R17 3.85529 0.00025 0.00544 -0.00478 0.00066 3.85595 R18 4.72653 -0.00010 0.01581 -0.01398 0.00183 4.72836 R19 2.64185 0.00026 -0.00105 0.00118 0.00014 2.64199 R20 2.64953 0.00082 -0.00123 0.00166 0.00043 2.64996 R21 2.63822 -0.00003 -0.00045 0.00036 -0.00008 2.63814 R22 2.04867 -0.00009 0.00060 -0.00052 0.00008 2.04876 R23 2.63048 0.00043 -0.00056 0.00091 0.00035 2.63083 R24 2.05521 -0.00018 0.00076 -0.00084 -0.00009 2.05512 R25 2.63538 0.00008 0.00094 -0.00080 0.00014 2.63551 R26 2.05301 -0.00041 0.00086 -0.00110 -0.00025 2.05276 R27 2.63958 0.00035 -0.00105 0.00125 0.00019 2.63977 R28 2.05148 0.00004 -0.00018 0.00019 0.00002 2.05150 R29 2.05093 0.00027 -0.00067 0.00085 0.00018 2.05111 R30 2.64840 0.00013 -0.00091 0.00108 0.00018 2.64858 R31 2.65627 0.00054 -0.00053 0.00075 0.00023 2.65649 R32 2.63628 0.00026 -0.00067 0.00075 0.00008 2.63636 R33 2.04902 -0.00070 0.00203 -0.00223 -0.00020 2.04883 R34 2.63270 -0.00017 0.00044 -0.00046 -0.00002 2.63268 R35 2.04544 0.00041 0.00013 0.00019 0.00032 2.04576 R36 2.63610 -0.00009 0.00033 -0.00037 -0.00006 2.63604 R37 2.05193 -0.00002 0.00003 -0.00003 0.00000 2.05193 R38 2.63942 -0.00002 0.00019 -0.00029 -0.00010 2.63932 R39 2.05090 0.00010 -0.00042 0.00048 0.00007 2.05096 R40 2.05096 0.00030 -0.00065 0.00086 0.00021 2.05116 R41 2.64878 -0.00025 -0.00098 0.00108 0.00008 2.64885 R42 2.65144 0.00055 0.00060 -0.00030 0.00028 2.65172 R43 2.63562 0.00045 -0.00076 0.00096 0.00020 2.63582 R44 2.05158 -0.00069 0.00293 -0.00343 -0.00051 2.05107 R45 2.63273 -0.00050 0.00009 -0.00020 -0.00012 2.63261 R46 2.04845 -0.00056 0.00051 -0.00090 -0.00038 2.04807 R47 2.63664 -0.00042 0.00059 -0.00078 -0.00017 2.63647 R48 2.05149 0.00019 -0.00068 0.00080 0.00012 2.05161 R49 2.63647 0.00066 -0.00077 0.00101 0.00025 2.63672 R50 2.05107 0.00013 -0.00032 0.00042 0.00010 2.05116 R51 2.05085 0.00041 -0.00079 0.00108 0.00029 2.05114 R52 2.64857 0.00113 -0.00094 0.00159 0.00065 2.64923 R53 2.64860 -0.00019 0.00007 -0.00002 0.00005 2.64865 R54 2.63348 -0.00014 0.00025 -0.00025 0.00001 2.63348 R55 2.05304 -0.00046 0.00038 -0.00075 -0.00037 2.05267 R56 2.63867 -0.00059 0.00078 -0.00114 -0.00036 2.63831 R57 2.05007 0.00012 -0.00093 0.00126 0.00033 2.05041 R58 2.64245 -0.00031 0.00061 -0.00085 -0.00023 2.64222 R59 2.05320 -0.00037 0.00083 -0.00106 -0.00023 2.05297 R60 2.63732 -0.00085 0.00199 -0.00235 -0.00035 2.63697 R61 2.05167 -0.00007 0.00021 -0.00022 -0.00001 2.05166 R62 2.05205 0.00004 -0.00004 0.00006 0.00002 2.05208 R63 2.63841 0.00006 -0.00096 0.00076 -0.00016 2.63825 R64 2.65562 -0.00180 0.00053 -0.00127 -0.00069 2.65493 R65 2.64321 0.00099 -0.00188 0.00249 0.00060 2.64381 R66 2.04673 0.00062 -0.00098 0.00124 0.00026 2.04699 R67 2.63475 0.00120 -0.00299 0.00355 0.00056 2.63531 R68 2.05074 0.00055 -0.00075 0.00124 0.00049 2.05123 R69 2.63426 0.00065 -0.00109 0.00141 0.00027 2.63454 R70 2.05257 0.00068 -0.00160 0.00202 0.00042 2.05299 R71 2.64116 -0.00011 -0.00019 0.00011 -0.00013 2.64103 R72 2.05528 -0.00027 0.00080 -0.00098 -0.00018 2.05511 R73 2.05172 0.00043 -0.00130 0.00155 0.00025 2.05197 A1 2.04429 0.00064 -0.00349 0.00270 -0.00207 2.04222 A2 1.71960 0.00017 0.00173 -0.00100 0.00108 1.72068 A3 1.84283 -0.00005 0.00424 -0.00529 -0.00031 1.84252 A4 2.00560 -0.00078 -0.00082 -0.00352 -0.00410 2.00150 A5 1.97580 -0.00039 -0.00064 0.00462 0.00422 1.98003 A6 1.84790 0.00054 -0.00007 0.00158 0.00112 1.84902 A7 1.81715 0.00032 -0.00113 0.00162 0.00021 1.81736 A8 1.85608 0.00025 0.00056 0.00049 0.00088 1.85697 A9 2.09035 -0.00059 0.00063 -0.00354 -0.00224 2.08811 A10 1.85045 0.00007 0.00031 0.00091 0.00131 1.85176 A11 1.90575 -0.00005 -0.00032 0.00072 0.00014 1.90589 A12 1.92779 0.00009 -0.00011 0.00033 0.00011 1.92790 A13 1.87073 -0.00031 -0.00048 0.00011 -0.00080 1.86993 A14 1.94087 0.00016 -0.00154 0.00151 -0.00026 1.94061 A15 2.00381 0.00007 0.00203 -0.00230 0.00084 2.00465 A16 1.85450 -0.00016 0.00039 -0.00130 -0.00076 1.85374 A17 1.87947 0.00031 -0.00173 0.00247 0.00052 1.88000 A18 1.90715 -0.00009 0.00118 -0.00038 0.00032 1.90748 A19 1.91578 0.00026 -0.00029 -0.00027 -0.00052 1.91526 A20 1.91596 -0.00016 0.00063 -0.00039 0.00045 1.91641 A21 1.96718 0.00004 0.00148 0.00013 0.00116 1.96835 A22 1.87744 -0.00002 -0.00136 0.00125 -0.00017 1.87727 A23 1.90070 -0.00042 0.00169 -0.00288 -0.00118 1.89951 A24 1.88440 0.00030 -0.00228 0.00223 0.00021 1.88460 A25 2.02910 -0.00044 -0.00309 0.00362 -0.00029 2.02881 A26 1.80620 -0.00007 -0.00595 0.00693 0.00162 1.80782 A27 1.74710 0.00092 0.00025 0.00080 0.00086 1.74796 A28 2.13738 0.00068 0.00367 -0.00154 0.00203 2.13941 A29 1.88157 -0.00090 0.00635 -0.01060 -0.00408 1.87749 A30 1.81304 -0.00008 -0.00087 0.00068 -0.00044 1.81260 A31 1.64203 0.00021 0.00386 -0.00160 0.00411 1.64614 A32 1.53997 -0.00014 -0.00498 0.00295 -0.00308 1.53689 A33 3.03685 -0.00046 -0.02066 0.00638 -0.01492 3.02192 A34 2.94481 -0.00034 -0.00490 -0.00207 -0.00713 2.93768 A35 1.58031 0.00017 0.00782 -0.00249 0.00778 1.58809 A36 1.53526 -0.00015 0.00010 0.00023 -0.00616 1.52909 A37 2.15399 0.00049 0.00090 -0.00114 -0.00028 2.15371 A38 2.04490 -0.00073 -0.00086 0.00050 -0.00040 2.04450 A39 2.08381 0.00024 0.00006 0.00054 0.00059 2.08439 A40 2.09593 -0.00019 0.00008 -0.00043 -0.00034 2.09559 A41 2.09688 0.00008 0.00066 -0.00060 0.00005 2.09693 A42 2.09034 0.00010 -0.00071 0.00101 0.00029 2.09063 A43 2.10187 -0.00029 0.00031 -0.00081 -0.00048 2.10138 A44 2.08498 0.00010 -0.00081 0.00063 -0.00018 2.08480 A45 2.09581 0.00019 0.00046 0.00020 0.00065 2.09646 A46 2.09928 0.00016 -0.00015 0.00017 0.00003 2.09930 A47 2.08734 -0.00007 0.00012 -0.00009 0.00003 2.08737 A48 2.09657 -0.00009 0.00003 -0.00008 -0.00006 2.09651 A49 2.09410 -0.00013 0.00015 -0.00025 -0.00009 2.09401 A50 2.09139 -0.00002 0.00031 -0.00041 -0.00010 2.09129 A51 2.09759 0.00014 -0.00044 0.00062 0.00018 2.09777 A52 2.09136 0.00020 -0.00045 0.00075 0.00029 2.09166 A53 2.09749 -0.00024 0.00054 -0.00092 -0.00038 2.09711 A54 2.09433 0.00003 -0.00009 0.00017 0.00008 2.09441 A55 2.12749 -0.00051 0.00232 -0.00405 -0.00183 2.12565 A56 2.07339 0.00032 -0.00303 0.00460 0.00146 2.07485 A57 2.07840 0.00018 0.00036 -0.00004 0.00025 2.07865 A58 2.10201 -0.00006 -0.00014 0.00016 0.00004 2.10205 A59 2.10796 -0.00034 0.00011 -0.00100 -0.00090 2.10707 A60 2.07318 0.00040 0.00004 0.00083 0.00086 2.07404 A61 2.09857 -0.00034 0.00031 -0.00080 -0.00047 2.09810 A62 2.09846 -0.00001 0.00026 -0.00012 0.00014 2.09860 A63 2.08615 0.00035 -0.00058 0.00092 0.00033 2.08648 A64 2.09791 -0.00019 0.00026 -0.00057 -0.00031 2.09760 A65 2.08564 0.00020 -0.00037 0.00071 0.00034 2.08598 A66 2.09964 -0.00001 0.00011 -0.00015 -0.00003 2.09960 A67 2.10044 0.00017 -0.00075 0.00099 0.00024 2.10067 A68 2.08156 -0.00004 0.00023 -0.00029 -0.00005 2.08150 A69 2.10115 -0.00013 0.00051 -0.00070 -0.00019 2.10096 A70 2.08900 0.00025 0.00003 0.00024 0.00026 2.08926 A71 2.09721 -0.00020 0.00004 -0.00037 -0.00033 2.09688 A72 2.09698 -0.00004 -0.00007 0.00013 0.00007 2.09704 A73 2.12728 0.00028 -0.00300 0.00396 0.00115 2.12843 A74 2.07342 -0.00010 0.00241 -0.00317 -0.00058 2.07284 A75 2.08151 -0.00018 0.00055 -0.00108 -0.00044 2.08108 A76 2.10031 0.00012 0.00017 0.00016 0.00029 2.10060 A77 2.10503 -0.00006 -0.00172 0.00162 -0.00008 2.10495 A78 2.07784 -0.00005 0.00155 -0.00177 -0.00021 2.07763 A79 2.09742 0.00011 -0.00063 0.00088 0.00021 2.09763 A80 2.08953 0.00011 0.00071 -0.00059 0.00014 2.08966 A81 2.09618 -0.00021 -0.00008 -0.00029 -0.00036 2.09583 A82 2.09593 0.00001 -0.00048 0.00050 0.00001 2.09594 A83 2.08957 -0.00004 0.00073 -0.00070 0.00003 2.08960 A84 2.09768 0.00003 -0.00025 0.00021 -0.00004 2.09764 A85 2.09950 0.00002 -0.00010 0.00020 0.00010 2.09960 A86 2.08554 0.00006 -0.00044 0.00042 -0.00002 2.08551 A87 2.09806 -0.00008 0.00055 -0.00061 -0.00007 2.09800 A88 2.09155 -0.00007 0.00053 -0.00070 -0.00016 2.09140 A89 2.09520 0.00004 -0.00005 0.00008 0.00002 2.09522 A90 2.09641 0.00003 -0.00047 0.00062 0.00014 2.09655 A91 2.11506 0.00151 -0.00100 0.00335 0.00240 2.11746 A92 2.08201 -0.00104 0.00009 -0.00207 -0.00193 2.08009 A93 2.08312 -0.00045 0.00109 -0.00139 -0.00028 2.08284 A94 2.09957 -0.00029 -0.00038 0.00006 -0.00033 2.09924 A95 2.08769 0.00037 -0.00012 0.00087 0.00076 2.08845 A96 2.09586 -0.00008 0.00051 -0.00096 -0.00045 2.09541 A97 2.09993 0.00038 -0.00019 0.00055 0.00036 2.10029 A98 2.08690 -0.00029 0.00094 -0.00109 -0.00015 2.08675 A99 2.09635 -0.00009 -0.00076 0.00054 -0.00020 2.09615 A100 2.09583 0.00012 0.00019 0.00009 0.00028 2.09611 A101 2.09117 0.00003 0.00005 -0.00007 -0.00002 2.09115 A102 2.09619 -0.00016 -0.00025 -0.00002 -0.00027 2.09592 A103 2.09427 0.00006 -0.00077 0.00069 -0.00008 2.09419 A104 2.08591 0.00005 0.00006 0.00010 0.00016 2.08607 A105 2.10301 -0.00011 0.00070 -0.00079 -0.00009 2.10292 A106 2.09351 0.00019 -0.00001 0.00006 0.00005 2.09356 A107 2.09293 -0.00001 0.00005 0.00006 0.00011 2.09304 A108 2.09673 -0.00017 -0.00005 -0.00011 -0.00016 2.09656 A109 2.20122 -0.00079 0.00460 -0.00084 0.00335 2.20457 A110 2.01841 -0.00089 -0.00191 -0.00271 -0.00498 2.01343 A111 2.06329 0.00167 -0.00165 0.00337 0.00153 2.06482 A112 2.11013 -0.00094 0.00186 -0.00301 -0.00107 2.10906 A113 2.09923 0.00042 -0.00175 0.00227 0.00049 2.09972 A114 2.07376 0.00051 -0.00009 0.00070 0.00057 2.07433 A115 2.11192 -0.00068 0.00018 -0.00094 -0.00069 2.11123 A116 2.09141 0.00031 0.00042 0.00023 0.00059 2.09199 A117 2.07983 0.00037 -0.00058 0.00077 0.00012 2.07995 A118 2.10156 -0.00030 -0.00063 0.00066 0.00004 2.10160 A119 2.08498 0.00018 -0.00011 0.00004 -0.00006 2.08492 A120 2.09664 0.00012 0.00071 -0.00070 0.00002 2.09667 A121 2.09813 -0.00006 0.00103 -0.00115 -0.00012 2.09801 A122 2.08771 0.00012 -0.00137 0.00155 0.00018 2.08789 A123 2.09734 -0.00007 0.00034 -0.00041 -0.00006 2.09728 A124 2.08056 0.00032 -0.00062 0.00105 0.00037 2.08093 A125 2.10029 -0.00001 -0.00062 0.00067 0.00006 2.10035 A126 2.10232 -0.00031 0.00130 -0.00174 -0.00044 2.10188 D1 1.40961 -0.00019 0.00007 -0.00576 -0.00570 1.40392 D2 -2.92339 0.00011 0.00016 -0.00389 -0.00381 -2.92719 D3 -0.72488 0.00000 0.00096 -0.00574 -0.00459 -0.72947 D4 -0.75002 0.00033 0.00175 -0.00209 -0.00032 -0.75035 D5 1.20016 0.00063 0.00184 -0.00021 0.00157 1.20173 D6 -2.88452 0.00052 0.00265 -0.00207 0.00079 -2.88373 D7 -2.65607 -0.00029 0.00011 -0.00208 -0.00182 -2.65789 D8 -0.70589 0.00001 0.00020 -0.00020 0.00008 -0.70581 D9 1.49262 -0.00010 0.00100 -0.00206 -0.00071 1.49192 D10 0.34612 0.00004 -0.00076 -0.00317 -0.00339 0.34273 D11 -2.98834 -0.00030 -0.00604 -0.00499 -0.01051 -2.99884 D12 -2.10335 -0.00025 0.00656 -0.01571 -0.00824 -2.11159 D13 2.35216 0.00013 -0.00130 -0.00525 -0.00666 2.34550 D14 -0.98229 -0.00021 -0.00658 -0.00707 -0.01378 -0.99607 D15 -0.09731 -0.00016 0.00601 -0.01779 -0.01151 -0.10882 D16 -1.80482 -0.00009 -0.00293 -0.00214 -0.00496 -1.80978 D17 1.14392 -0.00042 -0.00821 -0.00396 -0.01208 1.13184 D18 2.02891 -0.00037 0.00439 -0.01468 -0.00982 2.01909 D19 -1.69984 0.00052 0.01461 0.00839 0.02237 -1.67747 D20 1.40777 0.00045 0.01498 0.00488 0.01924 1.42701 D21 2.39625 0.00003 0.01818 0.00759 0.02624 2.42249 D22 -0.77933 -0.00003 0.01855 0.00408 0.02311 -0.75622 D23 0.20208 0.00067 0.01977 0.00278 0.02270 0.22478 D24 -2.97349 0.00060 0.02014 -0.00073 0.01957 -2.95392 D25 -0.42519 0.00013 0.00980 -0.00032 0.01005 -0.41514 D26 2.81224 0.00027 0.01755 -0.00664 0.01147 2.82371 D27 1.83318 0.00064 0.00839 0.00234 0.01013 1.84331 D28 -1.21257 0.00078 0.01615 -0.00397 0.01154 -1.20103 D29 -2.23769 -0.00022 0.00638 0.00213 0.00857 -2.22911 D30 0.99975 -0.00009 0.01414 -0.00419 0.00999 1.00974 D31 -2.97642 0.00028 -0.00086 0.01068 0.00971 -2.96672 D32 -0.95642 -0.00000 -0.00150 0.00999 0.00820 -0.94822 D33 1.22010 0.00007 0.00040 0.00890 0.00909 1.22918 D34 1.21634 0.00033 0.00046 0.01043 0.01093 1.22726 D35 -3.04685 0.00005 -0.00018 0.00974 0.00942 -3.03743 D36 -0.87033 0.00011 0.00172 0.00865 0.01031 -0.86002 D37 -0.81201 0.00023 0.00034 0.00872 0.00919 -0.80282 D38 1.20799 -0.00006 -0.00031 0.00803 0.00769 1.21568 D39 -2.89867 0.00001 0.00159 0.00694 0.00858 -2.89010 D40 2.85477 0.00004 -0.00207 0.00388 0.00176 2.85653 D41 0.79460 0.00000 -0.00061 0.00274 0.00201 0.79661 D42 -1.30658 -0.00029 0.00088 0.00009 0.00066 -1.30592 D43 0.77298 0.00016 -0.00151 0.00342 0.00187 0.77485 D44 -1.28719 0.00013 -0.00005 0.00228 0.00212 -1.28507 D45 2.89481 -0.00017 0.00143 -0.00036 0.00078 2.89559 D46 -1.23427 0.00023 -0.00163 0.00383 0.00231 -1.23196 D47 2.98874 0.00020 -0.00017 0.00270 0.00257 2.99130 D48 0.88756 -0.00010 0.00131 0.00005 0.00122 0.88878 D49 0.93718 -0.00037 -0.00357 -0.00995 -0.01353 0.92365 D50 -2.95129 0.00014 -0.00760 -0.00210 -0.00928 -2.96057 D51 -1.08282 0.00031 -0.01002 0.00066 -0.00906 -1.09188 D52 3.06754 -0.00032 -0.00174 -0.01224 -0.01425 3.05329 D53 -0.82093 0.00019 -0.00577 -0.00439 -0.01001 -0.83093 D54 1.04754 0.00037 -0.00819 -0.00163 -0.00978 1.03776 D55 -1.18203 -0.00040 -0.00370 -0.01108 -0.01498 -1.19700 D56 1.21269 0.00011 -0.00773 -0.00323 -0.01073 1.20196 D57 3.08116 0.00029 -0.01014 -0.00047 -0.01051 3.07065 D58 -0.45987 0.00039 0.00157 0.01036 0.01102 -0.44886 D59 -2.23189 0.00040 0.00772 0.00538 0.01381 -2.21808 D60 2.61494 0.00012 -0.01607 0.01543 0.00197 2.61691 D61 -2.70206 0.00026 0.01139 -0.00363 0.00638 -2.69568 D62 1.80911 0.00028 0.01755 -0.00861 0.00918 1.81829 D63 0.37276 -0.00001 -0.00625 0.00144 -0.00266 0.37009 D64 1.48334 0.00070 0.00442 0.00635 0.00926 1.49260 D65 -0.28868 0.00072 0.01058 0.00137 0.01205 -0.27662 D66 -1.72503 0.00043 -0.01321 0.01142 0.00021 -1.72482 D67 -0.46459 0.00036 0.02446 -0.00187 0.02263 -0.44196 D68 2.72460 0.00038 0.01417 0.00533 0.01951 2.74411 D69 1.87021 0.00025 0.01617 0.00986 0.02593 1.89614 D70 -1.22379 0.00027 0.00588 0.01706 0.02281 -1.20098 D71 -2.28296 -0.00059 0.02634 -0.00512 0.02133 -2.26163 D72 0.90623 -0.00057 0.01605 0.00208 0.01821 0.92444 D73 -1.17778 -0.00019 0.00258 -0.00894 -0.00684 -1.18462 D74 1.88025 -0.00006 0.00707 -0.01064 -0.00404 1.87621 D75 2.97692 0.00022 0.00345 -0.00907 -0.00527 2.97165 D76 -0.24824 0.00036 0.00794 -0.01076 -0.00246 -0.25070 D77 0.68521 0.00000 -0.00394 -0.00115 -0.00497 0.68024 D78 -2.53995 0.00014 0.00055 -0.00284 -0.00216 -2.54212 D79 1.25708 -0.00015 -0.00253 -0.00447 -0.00545 1.25163 D80 -1.85911 0.00028 -0.00683 0.00420 -0.00106 -1.86017 D81 3.03896 -0.00011 -0.00726 0.00016 -0.00716 3.03180 D82 -0.07723 0.00031 -0.01157 0.00883 -0.00276 -0.07999 D83 -1.80346 0.00021 0.01792 -0.01012 0.00627 -1.79719 D84 1.36354 0.00064 0.01361 -0.00145 0.01066 1.37420 D85 3.11217 -0.00005 -0.00164 -0.00103 -0.00266 3.10951 D86 -0.03756 -0.00005 0.00014 -0.00318 -0.00302 -0.04058 D87 0.00527 0.00004 -0.00200 0.00256 0.00056 0.00583 D88 3.13873 0.00003 -0.00021 0.00041 0.00020 3.13893 D89 -3.10854 0.00009 -0.00029 0.00345 0.00318 -3.10536 D90 0.06797 0.00007 0.00087 0.00279 0.00368 0.07164 D91 0.00050 0.00003 0.00012 0.00005 0.00016 0.00066 D92 -3.10618 0.00001 0.00128 -0.00061 0.00066 -3.10552 D93 -0.00606 -0.00004 0.00199 -0.00256 -0.00057 -0.00663 D94 3.13478 -0.00004 0.00160 -0.00231 -0.00071 3.13407 D95 -3.13955 -0.00004 0.00019 -0.00042 -0.00021 -3.13976 D96 0.00129 -0.00004 -0.00020 -0.00017 -0.00035 0.00094 D97 -0.00551 -0.00009 0.00179 -0.00266 -0.00087 -0.00638 D98 -3.13185 0.00000 0.00031 0.00003 0.00034 -3.13151 D99 3.10095 -0.00007 0.00059 -0.00199 -0.00139 3.09956 D100 -0.02539 0.00002 -0.00090 0.00071 -0.00018 -0.02557 D101 0.00104 -0.00001 -0.00009 -0.00006 -0.00014 0.00089 D102 3.13895 -0.00004 0.00001 -0.00056 -0.00055 3.13840 D103 -3.13980 -0.00001 0.00031 -0.00031 -0.00000 -3.13980 D104 -0.00189 -0.00004 0.00040 -0.00081 -0.00041 -0.00230 D105 0.00474 0.00008 -0.00181 0.00267 0.00086 0.00560 D106 -3.13318 0.00011 -0.00191 0.00317 0.00127 -3.13191 D107 3.13102 -0.00001 -0.00030 -0.00005 -0.00035 3.13067 D108 -0.00689 0.00002 -0.00041 0.00046 0.00005 -0.00684 D109 -3.04313 0.00011 0.00260 -0.00276 -0.00013 -3.04326 D110 0.08988 0.00011 0.00309 -0.00325 -0.00014 0.08974 D111 0.00236 -0.00002 -0.00531 0.00382 -0.00149 0.00087 D112 3.13536 -0.00002 -0.00481 0.00333 -0.00150 3.13387 D113 3.05130 -0.00012 -0.00334 0.00337 0.00004 3.05134 D114 -0.09062 0.00009 -0.00248 0.00499 0.00251 -0.08811 D115 0.00281 0.00005 0.00406 -0.00253 0.00154 0.00435 D116 -3.13911 0.00026 0.00492 -0.00091 0.00401 -3.13510 D117 -0.00207 -0.00003 0.00272 -0.00248 0.00024 -0.00183 D118 3.13967 -0.00003 0.00208 -0.00185 0.00023 3.13990 D119 -3.13525 -0.00003 0.00224 -0.00199 0.00026 -3.13499 D120 0.00649 -0.00003 0.00160 -0.00135 0.00025 0.00674 D121 -0.00829 -0.00003 -0.00023 -0.00012 -0.00035 -0.00864 D122 -3.14024 0.00004 0.00007 0.00042 0.00049 -3.13975 D123 3.13362 -0.00024 -0.00109 -0.00172 -0.00280 3.13082 D124 0.00167 -0.00017 -0.00079 -0.00118 -0.00196 -0.00029 D125 -0.00338 0.00004 0.00117 -0.00021 0.00096 -0.00242 D126 3.13876 0.00000 -0.00095 0.00088 -0.00008 3.13868 D127 3.13807 0.00005 0.00182 -0.00085 0.00097 3.13904 D128 -0.00298 0.00001 -0.00031 0.00024 -0.00007 -0.00305 D129 0.00856 -0.00001 -0.00241 0.00151 -0.00091 0.00765 D130 -3.13358 0.00003 -0.00028 0.00042 0.00013 -3.13344 D131 3.14040 -0.00009 -0.00272 0.00096 -0.00175 3.13865 D132 -0.00174 -0.00005 -0.00059 -0.00013 -0.00071 -0.00245 D133 -3.10594 0.00004 -0.00529 0.00224 -0.00309 -3.10903 D134 0.02980 0.00013 -0.00802 0.00573 -0.00231 0.02749 D135 -0.01216 0.00003 0.00511 -0.00505 0.00005 -0.01212 D136 3.12358 0.00011 0.00238 -0.00156 0.00083 3.12441 D137 3.11405 -0.00005 0.00565 -0.00310 0.00250 3.11655 D138 -0.01667 -0.00007 0.00636 -0.00272 0.00359 -0.01309 D139 0.01879 -0.00005 -0.00437 0.00377 -0.00058 0.01821 D140 -3.11194 -0.00007 -0.00366 0.00414 0.00051 -3.11143 D141 -0.00033 0.00001 -0.00281 0.00308 0.00026 -0.00007 D142 -3.13943 0.00000 -0.00202 0.00183 -0.00018 -3.13961 D143 -3.13616 -0.00007 -0.00014 -0.00037 -0.00051 -3.13667 D144 0.00793 -0.00008 0.00066 -0.00161 -0.00095 0.00698 D145 -0.01298 0.00003 0.00134 -0.00051 0.00082 -0.01217 D146 -3.14058 -0.00001 0.00072 -0.00064 0.00008 -3.14050 D147 3.11770 0.00005 0.00064 -0.00089 -0.00027 3.11743 D148 -0.00989 0.00001 0.00002 -0.00102 -0.00101 -0.01090 D149 0.00631 -0.00003 -0.00027 0.00024 -0.00002 0.00629 D150 3.14111 0.00002 0.00114 -0.00116 -0.00002 3.14109 D151 -3.13779 -0.00002 -0.00107 0.00149 0.00042 -3.13737 D152 -0.00299 0.00003 0.00033 0.00009 0.00042 -0.00257 D153 0.00034 0.00000 0.00101 -0.00153 -0.00052 -0.00017 D154 -3.13445 -0.00004 -0.00040 -0.00013 -0.00052 -3.13497 D155 3.12784 0.00005 0.00162 -0.00139 0.00023 3.12806 D156 -0.00696 0.00000 0.00021 0.00001 0.00022 -0.00673 D157 3.05166 0.00005 0.00131 0.00155 0.00289 3.05455 D158 -0.10299 0.00003 0.00253 -0.00055 0.00200 -0.10099 D159 -0.00631 -0.00006 -0.00311 0.00327 0.00016 -0.00615 D160 3.12222 -0.00008 -0.00189 0.00118 -0.00073 3.12150 D161 -3.04275 -0.00022 -0.00058 -0.00307 -0.00361 -3.04636 D162 0.09585 -0.00003 0.00094 -0.00312 -0.00215 0.09370 D163 0.01682 0.00001 0.00378 -0.00450 -0.00073 0.01609 D164 -3.12776 0.00020 0.00530 -0.00455 0.00073 -3.12703 D165 -0.00707 0.00006 0.00072 -0.00039 0.00034 -0.00673 D166 3.13609 0.00002 0.00090 -0.00110 -0.00019 3.13590 D167 -3.13554 0.00007 -0.00049 0.00170 0.00122 -3.13432 D168 0.00762 0.00003 -0.00030 0.00099 0.00069 0.00830 D169 -0.01394 0.00004 -0.00204 0.00283 0.00081 -0.01313 D170 3.12761 0.00008 -0.00044 0.00155 0.00112 3.12873 D171 3.13066 -0.00015 -0.00354 0.00288 -0.00066 3.13000 D172 -0.01098 -0.00011 -0.00195 0.00160 -0.00034 -0.01132 D173 0.01004 -0.00001 0.00104 -0.00130 -0.00026 0.00977 D174 -3.13672 -0.00005 -0.00057 0.00012 -0.00045 -3.13718 D175 -3.13312 0.00004 0.00085 -0.00058 0.00027 -3.13285 D176 0.00330 -0.00000 -0.00076 0.00084 0.00008 0.00338 D177 0.00044 -0.00004 -0.00038 0.00007 -0.00031 0.00014 D178 -3.13597 -0.00000 0.00123 -0.00135 -0.00012 -3.13609 D179 -3.14111 -0.00009 -0.00200 0.00137 -0.00063 3.14145 D180 0.00566 -0.00004 -0.00038 -0.00006 -0.00044 0.00523 D181 -3.07580 0.00032 -0.00612 0.00848 0.00299 -3.07282 D182 0.05369 0.00015 -0.00309 0.00417 0.00158 0.05526 D183 0.03979 -0.00016 -0.00113 -0.00047 -0.00161 0.03819 D184 -3.11390 -0.00032 0.00190 -0.00478 -0.00302 -3.11691 D185 3.08544 -0.00044 0.00730 -0.01149 -0.00349 3.08195 D186 -0.06370 -0.00012 0.00039 -0.00160 -0.00061 -0.06430 D187 -0.03286 -0.00001 0.00409 -0.00349 0.00049 -0.03237 D188 3.10119 0.00031 -0.00282 0.00641 0.00337 3.10456 D189 -0.01601 0.00021 -0.00208 0.00323 0.00126 -0.01475 D190 3.12730 0.00005 0.00037 0.00025 0.00062 3.12792 D191 3.13751 0.00037 -0.00506 0.00747 0.00265 3.14016 D192 -0.00237 0.00021 -0.00261 0.00449 0.00201 -0.00036 D193 0.00194 0.00013 -0.00380 0.00465 0.00097 0.00292 D194 3.13987 0.00016 -0.00395 0.00518 0.00123 3.14109 D195 -3.13215 -0.00019 0.00302 -0.00518 -0.00189 -3.13405 D196 0.00577 -0.00016 0.00287 -0.00465 -0.00164 0.00413 D197 -0.01568 -0.00003 0.00232 -0.00198 0.00027 -0.01541 D198 3.13186 0.00005 -0.00018 0.00159 0.00136 3.13321 D199 3.12418 0.00013 -0.00015 0.00102 0.00092 3.12510 D200 -0.01147 0.00021 -0.00265 0.00460 0.00201 -0.00946 D201 0.02256 -0.00012 0.00060 -0.00190 -0.00137 0.02119 D202 -3.12499 -0.00020 0.00308 -0.00547 -0.00245 -3.12744 D203 -3.11534 -0.00015 0.00075 -0.00244 -0.00162 -3.11697 D204 0.02030 -0.00023 0.00323 -0.00601 -0.00271 0.01759 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.116562 0.001800 NO RMS Displacement 0.029332 0.001200 NO Predicted change in Energy=-1.228555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.411382 0.393080 -1.093725 2 6 0 -0.722120 1.013395 -2.710905 3 1 0 -0.726354 0.130240 -3.359810 4 1 0 -1.471176 1.697561 -3.124174 5 6 0 0.670691 1.658373 -2.745107 6 1 0 0.795241 2.105764 -3.738158 7 1 0 0.743048 2.481641 -2.027866 8 6 0 1.838624 0.685588 -2.520741 9 1 0 2.774553 1.151394 -2.843140 10 1 0 1.692393 -0.215749 -3.125980 11 15 0 2.008737 0.163651 -0.747347 12 46 0 0.032503 -0.725859 0.293190 13 6 0 -2.783084 -0.627258 -1.754276 14 6 0 -4.099125 -0.168593 -1.865135 15 6 0 -2.462192 -1.915647 -2.205411 16 6 0 -5.083090 -0.992573 -2.414499 17 1 0 -4.360644 0.824571 -1.517821 18 6 0 -3.443553 -2.732663 -2.759998 19 1 0 -1.446183 -2.285482 -2.088559 20 6 0 -4.758615 -2.272825 -2.862528 21 1 0 -6.104607 -0.631030 -2.490523 22 1 0 -3.186698 -3.731949 -3.097624 23 1 0 -5.525844 -2.912847 -3.286583 24 6 0 -2.197246 1.841671 -0.308194 25 6 0 -1.812677 3.151990 -0.623738 26 6 0 -3.130154 1.632409 0.722360 27 6 0 -2.347818 4.233620 0.076268 28 1 0 -1.089811 3.343303 -1.408808 29 6 0 -3.665906 2.716716 1.413830 30 1 0 -3.435709 0.627739 0.985471 31 6 0 -3.274012 4.019318 1.097092 32 1 0 -2.038154 5.242428 -0.179564 33 1 0 -4.383709 2.537292 2.207863 34 1 0 -3.687905 4.861175 1.643100 35 6 0 3.612579 -0.700997 -0.707701 36 6 0 4.158555 -1.304068 -1.849197 37 6 0 4.291651 -0.808595 0.515550 38 6 0 5.370255 -1.990657 -1.772476 39 1 0 3.644092 -1.248296 -2.803278 40 6 0 5.505188 -1.489190 0.585524 41 1 0 3.862793 -0.369472 1.408776 42 6 0 6.047181 -2.081006 -0.555893 43 1 0 5.784735 -2.452341 -2.663389 44 1 0 6.020370 -1.566445 1.537772 45 1 0 6.989825 -2.615858 -0.496861 46 6 0 2.364248 1.784845 0.034133 47 6 0 3.565581 2.464440 -0.211437 48 6 0 1.375219 2.398650 0.814882 49 6 0 3.770213 3.740521 0.309912 50 1 0 4.343107 1.986095 -0.800102 51 6 0 1.576393 3.681852 1.326854 52 1 0 0.449573 1.870459 1.018552 53 6 0 2.773344 4.353509 1.075070 54 1 0 4.706144 4.258160 0.119355 55 1 0 0.796533 4.149548 1.919990 56 1 0 2.934201 5.349600 1.476484 57 6 0 -1.568849 -1.194686 1.467680 58 6 0 -2.582269 -2.104068 1.159290 59 6 0 -1.649832 -0.493690 2.682534 60 6 0 -3.674338 -2.278713 2.016151 61 1 0 -2.540462 -2.678750 0.242034 62 6 0 -2.733599 -0.670598 3.542130 63 1 0 -0.858274 0.193803 2.963638 64 6 0 -3.760352 -1.557137 3.205919 65 1 0 -4.456634 -2.983182 1.747841 66 1 0 -2.773912 -0.117122 4.477399 67 1 0 -4.612305 -1.687867 3.866352 68 35 0 1.419456 -2.178270 1.785694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1133702 0.0712597 0.0632292 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5598.8587047478 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5598.6351367206 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25152 LenP2D= 76856. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.70D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.005635 0.000909 -0.001523 Ang= 0.68 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36027355 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25152 LenP2D= 76856. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000079247 0.000851830 0.000273813 2 6 0.001060472 -0.000273663 0.000152920 3 1 -0.000190918 0.000258770 -0.000253928 4 1 -0.000137342 0.000280440 0.000107416 5 6 -0.000334197 -0.000374251 -0.000434120 6 1 0.000237697 0.000340179 -0.000230328 7 1 -0.000251280 0.000015107 0.000160689 8 6 0.001015525 -0.000197822 0.000571329 9 1 -0.000493564 -0.000054984 -0.000179939 10 1 0.000096705 0.000129209 0.000314026 11 15 0.001160522 0.000144732 0.000648810 12 46 -0.001695420 -0.002339513 0.001419856 13 6 -0.000787690 0.000373904 -0.000915344 14 6 0.000220627 0.000502827 0.000334679 15 6 -0.000812898 -0.000790590 -0.000255330 16 6 0.000269824 0.000110201 0.000034426 17 1 -0.000116663 0.000021385 -0.000145795 18 6 0.000186518 -0.000187136 0.000370510 19 1 0.000094694 0.000091388 -0.000124967 20 6 -0.000170796 0.000203723 -0.000098600 21 1 -0.000271867 -0.000149942 -0.000003901 22 1 -0.000057908 -0.000020296 0.000006991 23 1 0.000247298 -0.000052870 -0.000026479 24 6 0.000023080 -0.000694090 -0.000187703 25 6 -0.000600749 0.000318512 0.000613639 26 6 0.000743373 0.000140017 -0.000439097 27 6 -0.000007990 0.000329762 -0.000156164 28 1 0.000510578 -0.000297374 -0.000369168 29 6 -0.000251720 0.000009539 0.000359365 30 1 -0.000061264 -0.000193816 0.000117020 31 6 -0.000131511 -0.000413734 0.000136663 32 1 0.000007400 0.000011632 -0.000124643 33 1 0.000051206 0.000002404 -0.000061056 34 1 0.000051227 0.000223148 -0.000089964 35 6 -0.000337567 -0.000091635 0.001139525 36 6 0.000669366 0.000146619 0.000104759 37 6 -0.000306944 -0.000035767 -0.000715928 38 6 -0.000519865 -0.000196819 -0.000438498 39 1 -0.000425930 0.000109630 -0.000385949 40 6 0.000732477 0.000548208 -0.000510437 41 1 -0.000275041 -0.000126077 0.000357433 42 6 0.000258423 -0.000127680 0.000790654 43 1 0.000015572 -0.000062620 0.000154048 44 1 -0.000096411 -0.000026282 -0.000039334 45 1 -0.000276686 -0.000136004 0.000010893 46 6 0.000501189 -0.000205525 -0.000681271 47 6 -0.000903962 0.000332707 0.000001111 48 6 -0.000248647 0.000639456 0.000097513 49 6 0.000037958 0.000063980 -0.000013104 50 1 0.000102085 0.000204402 -0.000232660 51 6 -0.000277057 -0.000105951 0.000173979 52 1 -0.000016928 -0.000150852 -0.000123004 53 6 0.000372244 -0.000464474 0.000021446 54 1 0.000265105 -0.000055669 -0.000098928 55 1 -0.000115056 0.000010179 -0.000023349 56 1 0.000037522 0.000022648 -0.000049079 57 6 0.001614953 0.000949989 -0.002982437 58 6 -0.000953739 -0.000386228 0.001309445 59 6 -0.001469823 -0.000439095 0.002118925 60 6 0.000155122 -0.000083673 -0.000469442 61 1 0.000140583 0.000046826 0.000444843 62 6 0.000946842 -0.000007327 -0.000778893 63 1 -0.000220901 0.000345399 -0.000001150 64 6 -0.000339417 0.000776843 0.000329425 65 1 0.000450159 -0.000260335 0.000092716 66 1 0.000166030 -0.000003996 0.000240921 67 1 0.000064711 -0.000196268 -0.000415649 68 35 0.000571420 0.000646766 -0.000954149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982437 RMS 0.000541835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001521949 RMS 0.000272421 Search for a local minimum. Step number 16 out of a maximum of 408 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 14 15 16 DE= -1.38D-04 DEPred=-1.23D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 3.4878D+00 3.1889D-01 Trust test= 1.13D+00 RLast= 1.06D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00269 0.00352 0.00484 0.00595 Eigenvalues --- 0.00630 0.00743 0.00968 0.01207 0.01281 Eigenvalues --- 0.01474 0.01547 0.01640 0.01734 0.01780 Eigenvalues --- 0.01914 0.02016 0.02020 0.02045 0.02056 Eigenvalues --- 0.02068 0.02078 0.02079 0.02081 0.02087 Eigenvalues --- 0.02089 0.02092 0.02098 0.02101 0.02110 Eigenvalues --- 0.02115 0.02120 0.02122 0.02124 0.02131 Eigenvalues --- 0.02134 0.02136 0.02137 0.02140 0.02143 Eigenvalues --- 0.02144 0.02145 0.02148 0.02149 0.02152 Eigenvalues --- 0.02155 0.02159 0.02168 0.02171 0.02177 Eigenvalues --- 0.02186 0.02188 0.02205 0.02295 0.02633 Eigenvalues --- 0.02860 0.03162 0.03537 0.03850 0.04228 Eigenvalues --- 0.04590 0.04781 0.05287 0.05416 0.06464 Eigenvalues --- 0.06852 0.07251 0.08063 0.08338 0.08681 Eigenvalues --- 0.08900 0.09467 0.09697 0.10473 0.11206 Eigenvalues --- 0.12469 0.12729 0.13792 0.14680 0.15524 Eigenvalues --- 0.15720 0.15898 0.15961 0.15977 0.15990 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16013 0.16031 0.16034 0.16078 0.16629 Eigenvalues --- 0.16695 0.17944 0.19060 0.19961 0.21336 Eigenvalues --- 0.21829 0.21936 0.21998 0.21998 0.22000 Eigenvalues --- 0.22003 0.22009 0.22022 0.22027 0.22043 Eigenvalues --- 0.22083 0.22656 0.23324 0.23446 0.23494 Eigenvalues --- 0.23544 0.23627 0.23899 0.24146 0.24297 Eigenvalues --- 0.26386 0.26958 0.27502 0.28729 0.30350 Eigenvalues --- 0.31788 0.33420 0.33843 0.33943 0.34054 Eigenvalues --- 0.34231 0.34292 0.34488 0.34779 0.35008 Eigenvalues --- 0.35040 0.35068 0.35095 0.35125 0.35169 Eigenvalues --- 0.35186 0.35243 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35330 0.35412 0.35461 0.35479 Eigenvalues --- 0.35521 0.35763 0.35903 0.36043 0.36129 Eigenvalues --- 0.36426 0.36873 0.38087 0.40867 0.41418 Eigenvalues --- 0.41597 0.41627 0.41732 0.41743 0.41865 Eigenvalues --- 0.41958 0.42169 0.42345 0.44693 0.45050 Eigenvalues --- 0.45192 0.45230 0.45356 0.45516 0.45658 Eigenvalues --- 0.45719 0.45773 0.46004 0.46183 0.46221 Eigenvalues --- 0.46269 0.46304 0.46397 0.46586 0.46608 Eigenvalues --- 0.46797 0.46925 0.47790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.20578563D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71381 0.02752 -2.00000 0.20786 0.41496 RFO-DIIS coefs: 0.99449 -0.62860 -0.15411 0.66818 -0.24412 Iteration 1 RMS(Cart)= 0.08907382 RMS(Int)= 0.00212899 Iteration 2 RMS(Cart)= 0.00252922 RMS(Int)= 0.00162118 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00162117 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00162117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52278 -0.00039 -0.00845 0.00255 -0.00457 3.51820 R2 4.33418 -0.00036 0.00201 -0.00384 -0.00421 4.32996 R3 3.46340 -0.00129 -0.00524 -0.00069 -0.00593 3.45747 R4 3.45001 -0.00027 0.00047 -0.00124 -0.00078 3.44923 R5 2.07100 -0.00038 -0.00028 -0.00089 -0.00118 2.06983 R6 2.07006 0.00014 -0.00001 0.00011 0.00010 2.07016 R7 2.90126 0.00003 -0.00421 0.00433 0.00206 2.90332 R8 2.07166 -0.00009 -0.00011 -0.00008 -0.00019 2.07148 R9 2.06788 -0.00005 0.00030 0.00039 0.00069 2.06857 R10 2.90349 -0.00011 -0.00080 0.00053 0.00327 2.90677 R11 2.06740 0.00035 0.00015 0.00086 0.00100 2.06840 R12 2.07018 0.00010 0.00018 0.00012 0.00030 2.07048 R13 3.50812 0.00047 0.00426 -0.00025 0.00402 3.51214 R14 4.54299 -0.00017 0.01291 -0.00075 0.00989 4.55289 R15 3.44402 0.00050 0.00376 0.00181 0.00557 3.44959 R16 3.46669 0.00072 0.00163 0.00202 0.00365 3.47034 R17 3.85595 0.00038 0.01046 -0.00849 0.00198 3.85792 R18 4.72836 -0.00020 0.01955 -0.01539 0.00416 4.73252 R19 2.64199 0.00012 -0.00002 0.00036 0.00034 2.64232 R20 2.64996 0.00063 0.00197 -0.00029 0.00168 2.65164 R21 2.63814 -0.00002 -0.00061 0.00041 -0.00020 2.63794 R22 2.04876 0.00005 -0.00048 0.00085 0.00037 2.04913 R23 2.63083 0.00033 0.00048 0.00061 0.00109 2.63192 R24 2.05512 -0.00012 0.00018 -0.00048 -0.00031 2.05482 R25 2.63551 0.00011 0.00118 -0.00087 0.00032 2.63583 R26 2.05276 -0.00031 -0.00077 -0.00005 -0.00082 2.05194 R27 2.63977 0.00029 -0.00086 0.00158 0.00072 2.64049 R28 2.05150 0.00003 -0.00001 0.00006 0.00006 2.05155 R29 2.05111 0.00021 0.00036 0.00026 0.00061 2.05172 R30 2.64858 0.00023 -0.00105 0.00180 0.00076 2.64934 R31 2.65649 0.00032 0.00120 -0.00070 0.00051 2.65700 R32 2.63636 0.00021 0.00033 0.00001 0.00034 2.63670 R33 2.04883 -0.00064 -0.00021 -0.00083 -0.00104 2.04779 R34 2.63268 -0.00020 -0.00014 -0.00012 -0.00026 2.63242 R35 2.04576 0.00012 -0.00137 0.00230 0.00093 2.04669 R36 2.63604 -0.00008 -0.00036 0.00008 -0.00029 2.63576 R37 2.05193 -0.00002 -0.00009 0.00007 -0.00002 2.05191 R38 2.63932 -0.00000 0.00007 -0.00039 -0.00032 2.63900 R39 2.05096 0.00007 -0.00003 0.00031 0.00028 2.05124 R40 2.05116 0.00024 0.00053 0.00017 0.00070 2.05187 R41 2.64885 -0.00023 -0.00202 0.00191 -0.00013 2.64872 R42 2.65172 0.00045 0.00212 -0.00074 0.00136 2.65308 R43 2.63582 0.00039 0.00042 0.00057 0.00098 2.63680 R44 2.05107 -0.00054 0.00115 -0.00283 -0.00168 2.04940 R45 2.63261 -0.00048 -0.00163 0.00098 -0.00065 2.63196 R46 2.04807 -0.00044 -0.00216 0.00085 -0.00132 2.04675 R47 2.63647 -0.00036 -0.00043 -0.00047 -0.00088 2.63558 R48 2.05161 0.00015 -0.00003 0.00047 0.00044 2.05205 R49 2.63672 0.00060 0.00116 0.00005 0.00123 2.63795 R50 2.05116 0.00009 0.00015 0.00016 0.00031 2.05147 R51 2.05114 0.00031 0.00083 0.00011 0.00094 2.05208 R52 2.64923 0.00073 0.00302 -0.00089 0.00211 2.65134 R53 2.64865 -0.00000 -0.00102 0.00145 0.00042 2.64908 R54 2.63348 -0.00012 -0.00017 0.00003 -0.00014 2.63334 R55 2.05267 -0.00030 -0.00185 0.00082 -0.00103 2.05164 R56 2.63831 -0.00043 -0.00112 0.00006 -0.00106 2.63725 R57 2.05041 0.00008 0.00021 0.00072 0.00093 2.05133 R58 2.64222 -0.00024 -0.00023 -0.00052 -0.00074 2.64148 R59 2.05297 -0.00028 -0.00052 -0.00025 -0.00077 2.05220 R60 2.63697 -0.00069 -0.00033 -0.00108 -0.00140 2.63557 R61 2.05166 -0.00006 -0.00015 0.00013 -0.00002 2.05165 R62 2.05208 0.00003 0.00009 0.00001 0.00010 2.05217 R63 2.63825 0.00003 -0.00137 0.00080 -0.00050 2.63775 R64 2.65493 -0.00152 -0.00632 0.00296 -0.00329 2.65164 R65 2.64381 0.00078 0.00067 0.00128 0.00195 2.64576 R66 2.04699 0.00036 0.00147 -0.00074 0.00073 2.04772 R67 2.63531 0.00095 0.00042 0.00224 0.00265 2.63796 R68 2.05123 0.00037 0.00194 -0.00043 0.00150 2.05273 R69 2.63454 0.00051 0.00114 -0.00002 0.00105 2.63559 R70 2.05299 0.00052 0.00100 0.00041 0.00141 2.05440 R71 2.64103 -0.00012 -0.00052 -0.00013 -0.00073 2.64030 R72 2.05511 -0.00022 -0.00011 -0.00050 -0.00061 2.05449 R73 2.05197 0.00034 0.00014 0.00076 0.00090 2.05288 A1 2.04222 0.00053 -0.00210 -0.00060 -0.00601 2.03621 A2 1.72068 0.00015 0.00217 0.00302 0.00558 1.72626 A3 1.84252 -0.00025 -0.00355 -0.00077 -0.00207 1.84045 A4 2.00150 -0.00058 -0.01546 -0.00315 -0.01722 1.98429 A5 1.98003 -0.00002 0.00775 0.00893 0.01706 1.99709 A6 1.84902 0.00018 0.01205 -0.00907 0.00209 1.85111 A7 1.81736 0.00032 0.00062 0.00286 0.00283 1.82019 A8 1.85697 0.00019 0.00679 -0.00183 0.00385 1.86081 A9 2.08811 -0.00047 -0.01126 -0.00181 -0.01025 2.07786 A10 1.85176 0.00002 0.00540 -0.00252 0.00334 1.85510 A11 1.90589 -0.00005 0.00070 0.00142 0.00076 1.90665 A12 1.92790 0.00005 -0.00043 0.00168 0.00098 1.92888 A13 1.86993 -0.00014 -0.00269 0.00314 -0.00074 1.86919 A14 1.94061 0.00014 0.00156 -0.00078 -0.00031 1.94030 A15 2.00465 0.00006 -0.00555 0.00212 0.00035 2.00500 A16 1.85374 -0.00013 -0.00209 -0.00129 -0.00284 1.85091 A17 1.88000 0.00015 0.00661 -0.00297 0.00238 1.88238 A18 1.90748 -0.00009 0.00250 -0.00049 0.00093 1.90840 A19 1.91526 0.00015 0.00224 -0.00235 -0.00027 1.91499 A20 1.91641 -0.00003 0.00148 -0.00055 0.00170 1.91811 A21 1.96835 -0.00014 -0.00000 0.00288 0.00196 1.97030 A22 1.87727 -0.00003 -0.00170 0.00166 -0.00021 1.87706 A23 1.89951 -0.00027 -0.00608 0.00100 -0.00491 1.89460 A24 1.88460 0.00031 0.00394 -0.00264 0.00161 1.88621 A25 2.02881 0.00004 0.00545 0.00209 0.00466 2.03347 A26 1.80782 -0.00023 -0.01113 0.01138 0.00300 1.81082 A27 1.74796 0.00059 0.00852 -0.00549 0.00203 1.74999 A28 2.13941 0.00039 0.01364 -0.00721 0.00718 2.14658 A29 1.87749 -0.00079 -0.01579 -0.00204 -0.01703 1.86046 A30 1.81260 0.00005 -0.00201 0.00082 -0.00185 1.81075 A31 1.64614 -0.00022 -0.00120 0.00224 0.00658 1.65271 A32 1.53689 0.00030 0.00202 0.00060 -0.00451 1.53238 A33 3.02192 0.00018 -0.04894 0.00694 -0.04149 2.98044 A34 2.93768 -0.00054 -0.01690 -0.00647 -0.02417 2.91350 A35 1.58809 0.00010 0.01804 -0.00500 0.02459 1.61267 A36 1.52909 -0.00016 0.00134 0.00114 -0.01739 1.51170 A37 2.15371 -0.00014 0.00644 -0.00784 -0.00137 2.15233 A38 2.04450 -0.00021 -0.00707 0.00620 -0.00083 2.04367 A39 2.08439 0.00035 0.00047 0.00158 0.00208 2.08648 A40 2.09559 -0.00021 -0.00109 -0.00001 -0.00111 2.09448 A41 2.09693 -0.00005 0.00208 -0.00263 -0.00056 2.09638 A42 2.09063 0.00025 -0.00096 0.00261 0.00164 2.09228 A43 2.10138 -0.00032 -0.00013 -0.00165 -0.00178 2.09960 A44 2.08480 0.00007 0.00029 -0.00066 -0.00036 2.08443 A45 2.09646 0.00026 -0.00019 0.00224 0.00205 2.09851 A46 2.09930 0.00007 0.00098 -0.00104 -0.00005 2.09925 A47 2.08737 -0.00001 -0.00004 0.00029 0.00026 2.08763 A48 2.09651 -0.00006 -0.00095 0.00074 -0.00021 2.09630 A49 2.09401 -0.00012 -0.00045 0.00012 -0.00033 2.09368 A50 2.09129 0.00000 0.00001 -0.00038 -0.00036 2.09093 A51 2.09777 0.00012 0.00038 0.00025 0.00062 2.09839 A52 2.09166 0.00023 0.00013 0.00101 0.00116 2.09281 A53 2.09711 -0.00023 -0.00087 -0.00057 -0.00144 2.09566 A54 2.09441 -0.00000 0.00073 -0.00044 0.00028 2.09469 A55 2.12565 -0.00029 -0.00024 -0.00307 -0.00339 2.12226 A56 2.07485 0.00019 -0.00051 0.00346 0.00288 2.07774 A57 2.07865 0.00011 0.00018 0.00046 0.00059 2.07925 A58 2.10205 -0.00004 0.00078 -0.00074 0.00006 2.10211 A59 2.10707 -0.00022 -0.00391 0.00150 -0.00242 2.10465 A60 2.07404 0.00026 0.00313 -0.00076 0.00236 2.07640 A61 2.09810 -0.00024 -0.00077 -0.00043 -0.00119 2.09692 A62 2.09860 -0.00008 -0.00081 0.00014 -0.00065 2.09794 A63 2.08648 0.00032 0.00150 0.00029 0.00181 2.08829 A64 2.09760 -0.00018 -0.00108 0.00017 -0.00091 2.09669 A65 2.08598 0.00019 0.00151 -0.00032 0.00118 2.08717 A66 2.09960 -0.00001 -0.00043 0.00016 -0.00027 2.09933 A67 2.10067 0.00016 0.00008 0.00058 0.00065 2.10133 A68 2.08150 -0.00006 -0.00002 -0.00001 -0.00003 2.08148 A69 2.10096 -0.00009 -0.00009 -0.00056 -0.00065 2.10031 A70 2.08926 0.00019 0.00083 -0.00003 0.00078 2.09005 A71 2.09688 -0.00015 -0.00108 0.00005 -0.00103 2.09586 A72 2.09704 -0.00004 0.00026 -0.00002 0.00024 2.09728 A73 2.12843 0.00046 -0.00342 0.00741 0.00423 2.13266 A74 2.07284 -0.00042 0.00390 -0.00697 -0.00283 2.07001 A75 2.08108 -0.00004 -0.00037 -0.00084 -0.00109 2.07998 A76 2.10060 0.00002 0.00111 -0.00028 0.00078 2.10138 A77 2.10495 0.00002 -0.00247 0.00242 -0.00000 2.10495 A78 2.07763 -0.00004 0.00133 -0.00214 -0.00077 2.07686 A79 2.09763 0.00003 -0.00017 0.00061 0.00038 2.09801 A80 2.08966 0.00009 0.00199 -0.00151 0.00049 2.09016 A81 2.09583 -0.00011 -0.00178 0.00086 -0.00090 2.09492 A82 2.09594 0.00000 -0.00076 0.00082 0.00004 2.09599 A83 2.08960 -0.00006 0.00034 -0.00056 -0.00021 2.08940 A84 2.09764 0.00005 0.00041 -0.00025 0.00017 2.09780 A85 2.09960 0.00002 0.00017 0.00021 0.00038 2.09997 A86 2.08551 0.00004 -0.00027 0.00038 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-0.00363 0.00275 -0.00088 -0.00075 D178 -3.13609 0.00000 0.00088 -0.00140 -0.00052 -3.13661 D179 3.14145 -0.00007 -0.00676 0.00483 -0.00193 3.13952 D180 0.00523 -0.00004 -0.00225 0.00068 -0.00157 0.00366 D181 -3.07282 0.00026 0.00256 0.00208 0.00506 -3.06776 D182 0.05526 0.00011 -0.00156 0.00122 0.00001 0.05528 D183 0.03819 -0.00006 -0.01059 0.00717 -0.00341 0.03478 D184 -3.11691 -0.00020 -0.01472 0.00631 -0.00846 -3.12537 D185 3.08195 -0.00034 -0.00857 0.00043 -0.00769 3.07426 D186 -0.06430 -0.00010 0.00411 -0.00354 0.00098 -0.06333 D187 -0.03237 -0.00006 0.00378 -0.00420 -0.00050 -0.03287 D188 3.10456 0.00018 0.01647 -0.00818 0.00816 3.11272 D189 -0.01475 0.00014 0.01050 -0.00686 0.00376 -0.01099 D190 3.12792 0.00001 0.00187 -0.00045 0.00147 3.12938 D191 3.14016 0.00029 0.01457 -0.00601 0.00874 -3.13428 D192 -0.00036 0.00015 0.00593 0.00039 0.00645 0.00609 D193 0.00292 0.00010 0.00326 0.00077 0.00409 0.00701 D194 3.14109 0.00014 0.00674 -0.00175 0.00498 -3.13711 D195 -3.13405 -0.00014 -0.00940 0.00472 -0.00451 -3.13856 D196 0.00413 -0.00010 -0.00592 0.00219 -0.00362 0.00051 D197 -0.01541 -0.00006 -0.00319 0.00321 0.00003 -0.01538 D198 3.13321 0.00003 0.00095 0.00398 0.00491 3.13812 D199 3.12510 0.00007 0.00548 -0.00324 0.00234 3.12744 D200 -0.00946 0.00017 0.00962 -0.00247 0.00722 -0.00224 D201 0.02119 -0.00005 -0.00363 -0.00024 -0.00389 0.01731 D202 -3.12744 -0.00014 -0.00776 -0.00100 -0.00876 -3.13620 D203 -3.11697 -0.00009 -0.00713 0.00230 -0.00478 -3.12175 D204 0.01759 -0.00019 -0.01125 0.00154 -0.00966 0.00793 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.338364 0.001800 NO RMS Displacement 0.089642 0.001200 NO Predicted change in Energy=-1.544720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.415721 0.354351 -1.113257 2 6 0 -0.724931 0.938948 -2.740272 3 1 0 -0.681365 0.034266 -3.356182 4 1 0 -1.488428 1.581700 -3.191957 5 6 0 0.645431 1.633245 -2.762703 6 1 0 0.760052 2.088125 -3.753437 7 1 0 0.682225 2.458639 -2.044643 8 6 0 1.846859 0.701382 -2.529806 9 1 0 2.769579 1.205246 -2.834358 10 1 0 1.744359 -0.199925 -3.144289 11 15 0 2.019093 0.173442 -0.756164 12 46 0 0.041375 -0.708090 0.300331 13 6 0 -2.749027 -0.728141 -1.744129 14 6 0 -4.063601 -0.293458 -1.939246 15 6 0 -2.396807 -2.042507 -2.086641 16 6 0 -5.017107 -1.167303 -2.464475 17 1 0 -4.346893 0.718997 -1.673732 18 6 0 -3.348068 -2.908430 -2.620525 19 1 0 -1.383969 -2.390506 -1.898461 20 6 0 -4.662598 -2.472428 -2.805800 21 1 0 -6.038275 -0.825849 -2.604737 22 1 0 -3.069175 -3.926691 -2.873440 23 1 0 -5.407991 -3.150726 -3.209649 24 6 0 -2.246727 1.808291 -0.387278 25 6 0 -1.928098 3.113132 -0.789003 26 6 0 -3.143778 1.620161 0.678936 27 6 0 -2.495215 4.210783 -0.140662 28 1 0 -1.232946 3.285475 -1.602234 29 6 0 -3.711996 2.720122 1.317457 30 1 0 -3.390378 0.620020 1.013493 31 6 0 -3.387747 4.016996 0.913497 32 1 0 -2.237314 5.215359 -0.462106 33 1 0 -4.401053 2.558338 2.140422 34 1 0 -3.826517 4.871767 1.419275 35 6 0 3.633227 -0.677930 -0.711594 36 6 0 4.230444 -1.207102 -1.863946 37 6 0 4.272832 -0.841527 0.527447 38 6 0 5.452203 -1.876133 -1.782367 39 1 0 3.750437 -1.105213 -2.831075 40 6 0 5.494987 -1.505199 0.602935 41 1 0 3.805745 -0.461732 1.427822 42 6 0 6.087955 -2.023238 -0.549750 43 1 0 5.905499 -2.280645 -2.682406 44 1 0 5.978795 -1.626331 1.567178 45 1 0 7.038556 -2.544398 -0.486850 46 6 0 2.358808 1.794802 0.036449 47 6 0 3.563243 2.481643 -0.178208 48 6 0 1.354174 2.397657 0.806129 49 6 0 3.753244 3.751430 0.363453 50 1 0 4.355067 2.014338 -0.755564 51 6 0 1.542689 3.673349 1.339701 52 1 0 0.426659 1.863959 0.988428 53 6 0 2.741380 4.351159 1.118655 54 1 0 4.690529 4.274311 0.197800 55 1 0 0.751992 4.130559 1.926618 56 1 0 2.891905 5.342008 1.536837 57 6 0 -1.552981 -1.120043 1.507039 58 6 0 -2.581395 -2.027871 1.249015 59 6 0 -1.605320 -0.361108 2.686113 60 6 0 -3.664016 -2.147282 2.128726 61 1 0 -2.561592 -2.639107 0.354475 62 6 0 -2.682763 -0.480447 3.565627 63 1 0 -0.802945 0.332209 2.921623 64 6 0 -3.723930 -1.368678 3.284301 65 1 0 -4.460596 -2.852135 1.903960 66 1 0 -2.706769 0.119480 4.471992 67 1 0 -4.566033 -1.459883 3.964497 68 35 0 1.381394 -2.182345 1.817781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1130982 0.0711345 0.0633414 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5595.8972863989 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5595.6739595372 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25149 LenP2D= 76800. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.72D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999909 0.012261 0.002452 -0.005053 Ang= 1.55 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36012400 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25149 LenP2D= 76800. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000286502 0.001056065 0.000101524 2 6 0.000214954 -0.000058862 -0.000203922 3 1 0.000123070 0.000068511 0.000050207 4 1 -0.000140469 -0.000014255 0.000196441 5 6 -0.000629681 -0.000459089 -0.000444717 6 1 -0.000227872 0.000051002 -0.000051047 7 1 -0.000306339 -0.000244519 0.000019601 8 6 0.000784801 0.000173936 -0.000026842 9 1 -0.000129326 -0.000064614 -0.000040087 10 1 0.000302798 0.000222937 0.000107285 11 15 0.000967537 0.000013546 0.000608551 12 46 -0.001527322 -0.003552945 0.000338608 13 6 -0.000748337 -0.000389862 -0.000378466 14 6 -0.000032906 0.000213582 0.000139003 15 6 0.000273641 -0.000179748 0.000152613 16 6 0.000056000 0.000110548 -0.000001445 17 1 -0.000173602 0.000189251 -0.000393699 18 6 0.000174617 0.000077172 -0.000011889 19 1 -0.000065767 0.000189894 0.000138856 20 6 -0.000271220 -0.000122883 0.000009679 21 1 0.000015758 -0.000037083 0.000015214 22 1 0.000000083 0.000006427 0.000033152 23 1 0.000016237 0.000020052 0.000016197 24 6 -0.000608352 -0.000193320 -0.000316702 25 6 -0.000172918 0.000267021 0.000016108 26 6 0.001014805 -0.000427315 0.000079392 27 6 -0.000093475 0.000088802 0.000073982 28 1 0.000426319 0.000141839 -0.000202481 29 6 -0.000074638 -0.000056834 0.000184414 30 1 0.000594159 0.000867395 0.001006308 31 6 -0.000173220 -0.000017942 -0.000075039 32 1 -0.000000332 -0.000002841 -0.000065712 33 1 0.000024143 -0.000067556 0.000044639 34 1 0.000041978 0.000006092 -0.000002460 35 6 -0.000015338 0.000363747 0.001090698 36 6 0.000367190 0.000036065 -0.000050907 37 6 -0.000009806 0.000108867 -0.000499431 38 6 -0.000181230 -0.000252037 -0.000216239 39 1 -0.000176509 0.000101376 0.000049989 40 6 0.000287548 0.000283016 -0.000136223 41 1 -0.000011197 0.000121047 0.000055398 42 6 0.000057543 -0.000121933 0.000321135 43 1 0.000041267 0.000067812 0.000051317 44 1 0.000014855 0.000004910 0.000025352 45 1 0.000006969 0.000039061 -0.000028468 46 6 0.000228414 0.000044102 -0.000373420 47 6 0.000104914 -0.000241818 -0.000332222 48 6 0.000133316 0.000353709 -0.000030752 49 6 0.000060273 -0.000020744 0.000029275 50 1 0.000090622 -0.000217966 0.000131366 51 6 0.000048601 0.000091269 0.000061101 52 1 -0.000055914 0.000090527 0.000036029 53 6 0.000075715 -0.000028611 -0.000020106 54 1 -0.000009663 0.000004506 0.000008173 55 1 -0.000059867 0.000024235 -0.000019804 56 1 -0.000023333 -0.000011954 -0.000021270 57 6 0.000449273 0.000949828 -0.001098024 58 6 -0.000284681 -0.000354357 0.000173308 59 6 -0.000295985 -0.000172299 0.000322126 60 6 0.000039783 -0.000260457 0.000056393 61 1 0.000105553 -0.000005929 -0.000442383 62 6 -0.000174724 -0.000095011 -0.000195260 63 1 0.000111275 -0.000166933 -0.000038996 64 6 -0.000051849 0.000323135 0.000136798 65 1 0.000031737 0.000042552 -0.000028786 66 1 0.000039424 0.000003623 0.000043429 67 1 0.000019361 0.000000022 0.000017567 68 35 -0.000332161 0.001022231 -0.000194431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552945 RMS 0.000400648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925961 RMS 0.000379439 Search for a local minimum. Step number 17 out of a maximum of 408 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 14 15 16 17 DE= 1.50D-04 DEPred=-1.54D-04 R=-9.68D-01 Trust test=-9.68D-01 RLast= 3.34D-01 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00258 0.00364 0.00484 0.00597 Eigenvalues --- 0.00633 0.00770 0.00972 0.01180 0.01278 Eigenvalues --- 0.01468 0.01543 0.01637 0.01709 0.01774 Eigenvalues --- 0.01917 0.02018 0.02021 0.02046 0.02058 Eigenvalues --- 0.02068 0.02078 0.02079 0.02082 0.02087 Eigenvalues --- 0.02090 0.02092 0.02101 0.02103 0.02112 Eigenvalues --- 0.02115 0.02121 0.02123 0.02124 0.02130 Eigenvalues --- 0.02134 0.02135 0.02137 0.02140 0.02143 Eigenvalues --- 0.02144 0.02145 0.02148 0.02148 0.02151 Eigenvalues --- 0.02152 0.02160 0.02168 0.02171 0.02177 Eigenvalues --- 0.02186 0.02190 0.02205 0.02283 0.02673 Eigenvalues --- 0.02851 0.03093 0.03541 0.03870 0.04222 Eigenvalues --- 0.04607 0.04787 0.05379 0.05409 0.06480 Eigenvalues --- 0.06864 0.07241 0.08048 0.08358 0.08703 Eigenvalues --- 0.08843 0.09367 0.09657 0.10489 0.11153 Eigenvalues --- 0.12487 0.12781 0.14016 0.14685 0.15593 Eigenvalues --- 0.15725 0.15913 0.15965 0.15980 0.15992 Eigenvalues --- 0.15997 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16013 0.16031 0.16042 0.16078 0.16594 Eigenvalues --- 0.16868 0.18139 0.19159 0.19968 0.21342 Eigenvalues --- 0.21837 0.21937 0.21998 0.21999 0.22000 Eigenvalues --- 0.22004 0.22010 0.22023 0.22027 0.22041 Eigenvalues --- 0.22085 0.22644 0.23308 0.23449 0.23502 Eigenvalues --- 0.23560 0.23631 0.23906 0.24190 0.24414 Eigenvalues --- 0.26472 0.26969 0.27512 0.28951 0.30474 Eigenvalues --- 0.31922 0.33420 0.33850 0.33947 0.34059 Eigenvalues --- 0.34231 0.34295 0.34491 0.34780 0.35009 Eigenvalues --- 0.35040 0.35070 0.35095 0.35126 0.35176 Eigenvalues --- 0.35186 0.35243 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35328 0.35412 0.35463 0.35480 Eigenvalues --- 0.35525 0.35792 0.35906 0.36043 0.36175 Eigenvalues --- 0.36629 0.36927 0.38116 0.40877 0.41409 Eigenvalues --- 0.41599 0.41628 0.41736 0.41750 0.41863 Eigenvalues --- 0.41965 0.42173 0.42418 0.44705 0.45054 Eigenvalues --- 0.45191 0.45217 0.45365 0.45515 0.45658 Eigenvalues --- 0.45734 0.45772 0.46007 0.46196 0.46226 Eigenvalues --- 0.46270 0.46322 0.46425 0.46586 0.46616 Eigenvalues --- 0.46814 0.46948 0.47969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.72849307D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41345 0.58655 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11748254 RMS(Int)= 0.00309182 Iteration 2 RMS(Cart)= 0.00627085 RMS(Int)= 0.00012340 Iteration 3 RMS(Cart)= 0.00002741 RMS(Int)= 0.00012269 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51820 -0.00007 0.00268 0.00258 0.00495 3.52315 R2 4.32996 0.00193 0.00247 -0.01679 -0.01444 4.31552 R3 3.45747 -0.00074 0.00348 -0.00115 0.00233 3.45980 R4 3.44923 0.00048 0.00045 -0.00407 -0.00361 3.44562 R5 2.06983 -0.00001 0.00069 -0.00047 0.00022 2.07005 R6 2.07016 -0.00004 -0.00006 0.00080 0.00075 2.07090 R7 2.90332 -0.00062 -0.00121 -0.00275 -0.00402 2.89931 R8 2.07148 -0.00000 0.00011 -0.00026 -0.00015 2.07133 R9 2.06857 -0.00014 -0.00040 0.00018 -0.00022 2.06835 R10 2.90677 -0.00182 -0.00192 0.00135 -0.00064 2.90613 R11 2.06840 0.00007 -0.00059 0.00057 -0.00002 2.06839 R12 2.07048 -0.00005 -0.00017 0.00088 0.00071 2.07119 R13 3.51214 -0.00083 -0.00236 0.00019 -0.00185 3.51029 R14 4.55289 -0.00069 -0.00580 -0.00736 -0.01296 4.53993 R15 3.44959 -0.00069 -0.00327 0.00004 -0.00323 3.44636 R16 3.47034 0.00014 -0.00214 -0.00121 -0.00335 3.46699 R17 3.85792 0.00063 -0.00116 -0.00026 -0.00141 3.85651 R18 4.73252 -0.00041 -0.00244 0.00295 0.00051 4.73303 R19 2.64232 -0.00011 -0.00020 0.00160 0.00142 2.64374 R20 2.65164 -0.00004 -0.00098 0.00015 -0.00082 2.65081 R21 2.63794 -0.00000 0.00011 -0.00010 0.00001 2.63796 R22 2.04913 0.00027 -0.00022 -0.00031 -0.00052 2.04860 R23 2.63192 -0.00001 -0.00064 0.00094 0.00031 2.63222 R24 2.05482 -0.00003 0.00018 -0.00007 0.00011 2.05493 R25 2.63583 0.00014 -0.00019 0.00051 0.00032 2.63615 R26 2.05194 -0.00000 0.00048 -0.00051 -0.00002 2.05191 R27 2.64049 -0.00011 -0.00042 0.00011 -0.00032 2.64017 R28 2.05155 0.00000 -0.00003 0.00007 0.00004 2.05159 R29 2.05172 0.00001 -0.00036 0.00038 0.00002 2.05174 R30 2.64934 0.00042 -0.00044 0.00059 0.00016 2.64950 R31 2.65700 -0.00010 -0.00030 0.00059 0.00030 2.65730 R32 2.63670 0.00001 -0.00020 0.00001 -0.00019 2.63651 R33 2.04779 -0.00040 0.00061 -0.00035 0.00026 2.04805 R34 2.63242 -0.00022 0.00015 0.00019 0.00034 2.63276 R35 2.04669 -0.00090 -0.00055 0.00036 -0.00018 2.04651 R36 2.63576 -0.00008 0.00017 0.00029 0.00046 2.63621 R37 2.05191 -0.00002 0.00001 0.00007 0.00008 2.05199 R38 2.63900 -0.00004 0.00019 -0.00038 -0.00020 2.63880 R39 2.05124 -0.00001 -0.00016 -0.00012 -0.00028 2.05096 R40 2.05187 0.00002 -0.00041 0.00039 -0.00003 2.05184 R41 2.64872 -0.00016 0.00008 0.00067 0.00074 2.64946 R42 2.65308 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D63 0.35668 0.00073 0.00787 0.04868 0.05620 0.41289 D64 1.51964 -0.00028 -0.01586 0.03741 0.02172 1.54136 D65 -0.23544 0.00011 -0.02416 0.04697 0.02280 -0.21264 D66 -1.72522 0.00088 0.00024 0.04362 0.04348 -1.68174 D67 -0.37622 -0.00048 -0.03856 0.00576 -0.03276 -0.40898 D68 2.80075 -0.00045 -0.03322 0.00064 -0.03254 2.76821 D69 1.97944 0.00028 -0.04886 -0.00362 -0.05249 1.92694 D70 -1.12678 0.00031 -0.04352 -0.00874 -0.05227 -1.17905 D71 -2.19845 -0.00007 -0.03706 0.00048 -0.03661 -2.23506 D72 0.97852 -0.00004 -0.03172 -0.00464 -0.03639 0.94213 D73 -1.20561 0.00032 0.01231 -0.03810 -0.02573 -1.23135 D74 1.86432 0.00030 0.00697 -0.03468 -0.02766 1.83667 D75 2.95134 -0.00076 0.01191 -0.02628 -0.01441 2.93693 D76 -0.26191 -0.00078 0.00657 -0.02286 -0.01634 -0.27824 D77 0.66259 -0.00027 0.01035 -0.03320 -0.02286 0.63973 D78 -2.55066 -0.00029 0.00501 -0.02978 -0.02478 -2.57544 D79 1.24294 0.00079 0.00510 0.00781 0.01302 1.25596 D80 -1.86095 0.00064 0.00046 0.01684 0.01744 -1.84352 D81 3.01157 0.00018 0.01187 0.00296 0.01474 3.02631 D82 -0.09232 0.00004 0.00723 0.01199 0.01916 -0.07317 D83 -1.77029 -0.00055 -0.01578 0.00684 -0.00900 -1.77929 D84 1.40900 -0.00069 -0.02041 0.01587 -0.00458 1.40442 D85 3.10615 -0.00011 0.00197 -0.02185 -0.01988 3.08627 D86 -0.04638 -0.00021 0.00340 -0.02216 -0.01875 -0.06513 D87 0.00626 0.00001 -0.00025 0.00177 0.00152 0.00778 D88 3.13691 -0.00009 0.00119 0.00146 0.00265 3.13956 D89 -3.09966 0.00017 -0.00335 0.02052 0.01718 -3.08248 D90 0.08022 0.00001 -0.00503 0.01894 0.01391 0.09413 D91 0.00280 0.00001 -0.00126 -0.00165 -0.00291 -0.00011 D92 -3.10051 -0.00014 -0.00294 -0.00324 -0.00617 -3.10668 D93 -0.00817 -0.00002 0.00090 -0.00058 0.00032 -0.00785 D94 3.13171 -0.00002 0.00138 0.00043 0.00181 3.13352 D95 -3.13885 0.00008 -0.00054 -0.00028 -0.00082 -3.13967 D96 0.00103 0.00008 -0.00006 0.00073 0.00067 0.00170 D97 -0.00996 -0.00001 0.00210 0.00035 0.00245 -0.00751 D98 -3.13096 -0.00006 -0.00032 0.00103 0.00070 -3.13026 D99 3.09303 0.00014 0.00383 0.00182 0.00565 3.09869 D100 -0.02797 0.00009 0.00141 0.00250 0.00391 -0.02406 D101 0.00099 0.00002 -0.00006 -0.00073 -0.00079 0.00020 D102 3.13652 0.00003 0.00110 0.00008 0.00118 3.13770 D103 -3.13888 0.00002 -0.00054 -0.00175 -0.00229 -3.14117 D104 -0.00335 0.00003 0.00062 -0.00094 -0.00032 -0.00367 D105 0.00806 -0.00001 -0.00145 0.00085 -0.00059 0.00747 D106 -3.12747 -0.00002 -0.00261 0.00005 -0.00256 -3.13003 D107 3.12897 0.00005 0.00099 0.00017 0.00117 3.13014 D108 -0.00656 0.00004 -0.00017 -0.00063 -0.00080 -0.00736 D109 -3.04708 -0.00005 0.00224 0.01120 0.01336 -3.03372 D110 0.08684 -0.00014 0.00170 0.00924 0.01089 0.09773 D111 -0.00167 0.00048 0.00149 -0.00477 -0.00328 -0.00495 D112 3.13226 0.00038 0.00095 -0.00672 -0.00575 3.12650 D113 3.05549 0.00013 -0.00243 -0.01213 -0.01463 3.04086 D114 -0.07728 -0.00031 -0.00635 -0.01647 -0.02289 -0.10017 D115 0.00760 -0.00040 -0.00191 0.00450 0.00260 0.01020 D116 -3.12517 -0.00084 -0.00583 0.00016 -0.00565 -3.13082 D117 -0.00196 -0.00021 0.00008 0.00207 0.00214 0.00018 D118 3.13974 -0.00016 0.00010 0.00236 0.00246 -3.14099 D119 -3.13601 -0.00012 0.00060 0.00401 0.00459 -3.13142 D120 0.00569 -0.00006 0.00062 0.00430 0.00490 0.01060 D121 -0.00996 0.00005 0.00077 -0.00156 -0.00080 -0.01076 D122 -3.13924 -0.00005 -0.00030 0.00150 0.00120 -3.13805 D123 3.12286 0.00049 0.00467 0.00277 0.00741 3.13027 D124 -0.00642 0.00039 0.00360 0.00583 0.00941 0.00298 D125 -0.00031 -0.00014 -0.00124 0.00093 -0.00030 -0.00061 D126 3.13866 0.00009 0.00001 0.00028 0.00030 3.13896 D127 3.14118 -0.00019 -0.00125 0.00064 -0.00062 3.14056 D128 -0.00304 0.00004 -0.00000 -0.00001 -0.00002 -0.00306 D129 0.00628 0.00022 0.00081 -0.00117 -0.00036 0.00592 D130 -3.13268 -0.00001 -0.00044 -0.00052 -0.00096 -3.13364 D131 3.13543 0.00032 0.00189 -0.00427 -0.00239 3.13304 D132 -0.00353 0.00009 0.00064 -0.00362 -0.00299 -0.00652 D133 -3.11742 0.00013 0.00492 -0.00079 0.00414 -3.11328 D134 0.02193 0.00015 0.00326 -0.00106 0.00221 0.02414 D135 -0.01140 0.00007 -0.00042 0.00437 0.00395 -0.00745 D136 3.12795 0.00010 -0.00208 0.00410 0.00202 3.12998 D137 3.12340 -0.00007 -0.00402 0.00049 -0.00351 3.11989 D138 -0.00326 -0.00009 -0.00576 0.00221 -0.00354 -0.00680 D139 0.01610 -0.00005 0.00124 -0.00446 -0.00323 0.01287 D140 -3.11057 -0.00007 -0.00051 -0.00274 -0.00325 -3.11382 D141 0.00054 -0.00004 -0.00036 -0.00164 -0.00200 -0.00145 D142 -3.14027 0.00001 0.00039 -0.00088 -0.00049 -3.14076 D143 -3.13885 -0.00006 0.00128 -0.00137 -0.00009 -3.13894 D144 0.00352 -0.00002 0.00203 -0.00061 0.00142 0.00494 D145 -0.00999 -0.00001 -0.00128 0.00181 0.00054 -0.00945 D146 -3.14020 0.00000 -0.00018 0.00076 0.00058 -3.13962 D147 3.11664 0.00001 0.00047 0.00011 0.00058 3.11721 D148 -0.01357 0.00002 0.00157 -0.00095 0.00062 -0.01295 D149 0.00574 -0.00002 0.00032 -0.00106 -0.00074 0.00500 D150 3.14112 0.00003 -0.00001 0.00144 0.00143 -3.14064 D151 -3.13663 -0.00007 -0.00043 -0.00182 -0.00225 -3.13888 D152 -0.00126 -0.00001 -0.00077 0.00068 -0.00009 -0.00134 D153 -0.00102 0.00005 0.00050 0.00097 0.00147 0.00044 D154 -3.13639 -0.00001 0.00083 -0.00153 -0.00070 -3.13709 D155 3.12911 0.00004 -0.00061 0.00203 0.00142 3.13052 D156 -0.00626 -0.00002 -0.00028 -0.00047 -0.00075 -0.00701 D157 3.06430 0.00002 -0.00572 0.00405 -0.00168 3.06262 D158 -0.09406 0.00003 -0.00406 0.00206 -0.00201 -0.09608 D159 -0.00543 0.00000 -0.00043 0.00091 0.00048 -0.00495 D160 3.11940 0.00002 0.00123 -0.00109 0.00015 3.11954 D161 -3.05821 0.00006 0.00695 -0.00520 0.00173 -3.05648 D162 0.08685 0.00002 0.00402 -0.00338 0.00062 0.08747 D163 0.01348 0.00000 0.00153 -0.00163 -0.00010 0.01338 D164 -3.12464 -0.00004 -0.00140 0.00018 -0.00121 -3.12586 D165 -0.00565 0.00001 -0.00063 0.00058 -0.00006 -0.00571 D166 3.13531 -0.00000 0.00034 -0.00109 -0.00074 3.13457 D167 -3.13044 -0.00000 -0.00227 0.00257 0.00029 -3.13015 D168 0.01052 -0.00001 -0.00130 0.00091 -0.00039 0.01013 D169 -0.01045 -0.00001 -0.00158 0.00088 -0.00070 -0.01115 D170 3.13246 0.00001 -0.00218 0.00279 0.00060 3.13306 D171 3.12766 0.00003 0.00137 -0.00095 0.00041 3.12808 D172 -0.01262 0.00005 0.00076 0.00096 0.00172 -0.01090 D173 0.00878 -0.00002 0.00058 -0.00134 -0.00076 0.00802 D174 -3.13853 -0.00002 0.00080 -0.00199 -0.00119 -3.13972 D175 -3.13218 -0.00001 -0.00039 0.00032 -0.00007 -3.13225 D176 0.00369 -0.00001 -0.00018 -0.00032 -0.00050 0.00319 D177 -0.00075 0.00002 0.00052 0.00062 0.00114 0.00040 D178 -3.13661 0.00002 0.00031 0.00127 0.00157 -3.13503 D179 3.13952 0.00000 0.00113 -0.00130 -0.00018 3.13935 D180 0.00366 0.00000 0.00092 -0.00066 0.00026 0.00392 D181 -3.06776 0.00005 -0.00297 0.00937 0.00639 -3.06137 D182 0.05528 0.00002 -0.00001 0.00115 0.00113 0.05640 D183 0.03478 0.00018 0.00200 -0.00022 0.00179 0.03656 D184 -3.12537 0.00016 0.00496 -0.00845 -0.00348 -3.12885 D185 3.07426 -0.00002 0.00451 -0.00758 -0.00307 3.07119 D186 -0.06333 0.00000 -0.00057 -0.00114 -0.00172 -0.06504 D187 -0.03287 -0.00017 0.00029 0.00035 0.00064 -0.03224 D188 3.11272 -0.00014 -0.00479 0.00679 0.00200 3.11472 D189 -0.01099 -0.00003 -0.00221 0.00141 -0.00079 -0.01178 D190 3.12938 -0.00008 -0.00086 -0.00388 -0.00474 3.12464 D191 -3.13428 -0.00002 -0.00513 0.00952 0.00439 -3.12989 D192 0.00609 -0.00006 -0.00378 0.00422 0.00044 0.00653 D193 0.00701 0.00001 -0.00240 -0.00171 -0.00411 0.00290 D194 -3.13711 0.00008 -0.00292 0.00309 0.00017 -3.13695 D195 -3.13856 -0.00002 0.00265 -0.00810 -0.00545 3.13917 D196 0.00051 0.00005 0.00212 -0.00330 -0.00118 -0.00067 D197 -0.01538 -0.00013 -0.00002 -0.00272 -0.00274 -0.01812 D198 3.13812 -0.00003 -0.00288 -0.00208 -0.00496 3.13317 D199 3.12744 -0.00009 -0.00137 0.00261 0.00124 3.12868 D200 -0.00224 0.00001 -0.00423 0.00326 -0.00098 -0.00321 D201 0.01731 0.00015 0.00228 0.00287 0.00515 0.02245 D202 -3.13620 0.00004 0.00514 0.00222 0.00736 -3.12884 D203 -3.12175 0.00008 0.00281 -0.00195 0.00086 -3.12089 D204 0.00793 -0.00003 0.00566 -0.00259 0.00307 0.01100 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.692752 0.001800 NO RMS Displacement 0.120597 0.001200 NO Predicted change in Energy=-6.544527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.425948 0.245475 -1.135398 2 6 0 -0.739070 0.752838 -2.792705 3 1 0 -0.730526 -0.177966 -3.370186 4 1 0 -1.492659 1.398183 -3.258082 5 6 0 0.647137 1.405461 -2.872894 6 1 0 0.766778 1.775383 -3.897726 7 1 0 0.711490 2.283903 -2.223141 8 6 0 1.826142 0.464744 -2.572895 9 1 0 2.754508 0.908807 -2.945679 10 1 0 1.682735 -0.488111 -3.095174 11 15 0 2.021177 0.106615 -0.760646 12 46 0 0.040388 -0.647624 0.370394 13 6 0 -2.713000 -0.918156 -1.719754 14 6 0 -4.011942 -0.521535 -2.055401 15 6 0 -2.330303 -2.255631 -1.899785 16 6 0 -4.919521 -1.456235 -2.556702 17 1 0 -4.319589 0.508960 -1.918834 18 6 0 -3.235639 -3.183769 -2.408831 19 1 0 -1.330363 -2.567021 -1.607140 20 6 0 -4.534616 -2.785284 -2.734120 21 1 0 -5.928372 -1.143110 -2.808083 22 1 0 -2.934087 -4.219052 -2.534943 23 1 0 -5.244125 -3.510451 -3.120832 24 6 0 -2.310105 1.708656 -0.501403 25 6 0 -1.907431 3.005316 -0.851087 26 6 0 -3.324622 1.540965 0.457759 27 6 0 -2.509537 4.116190 -0.259517 28 1 0 -1.117988 3.159567 -1.577425 29 6 0 -3.925935 2.654764 1.039891 30 1 0 -3.643692 0.548069 0.749588 31 6 0 -3.519474 3.943289 0.687175 32 1 0 -2.187305 5.114203 -0.541017 33 1 0 -4.705226 2.509035 1.781098 34 1 0 -3.986204 4.807934 1.149219 35 6 0 3.618802 -0.766957 -0.658275 36 6 0 4.165195 -1.448366 -1.755017 37 6 0 4.297817 -0.790226 0.569867 38 6 0 5.373616 -2.133648 -1.629349 39 1 0 3.653643 -1.453892 -2.711393 40 6 0 5.507549 -1.470587 0.688567 41 1 0 3.871757 -0.288981 1.429980 42 6 0 6.048181 -2.143338 -0.408214 43 1 0 5.787824 -2.657304 -2.485744 44 1 0 6.021776 -1.482464 1.644538 45 1 0 6.989332 -2.676385 -0.311621 46 6 0 2.397531 1.787549 -0.129169 47 6 0 3.618966 2.421965 -0.398436 48 6 0 1.399867 2.484819 0.566426 49 6 0 3.833518 3.734761 0.017528 50 1 0 4.403736 1.881337 -0.918536 51 6 0 1.613159 3.802563 0.973134 52 1 0 0.458569 1.991660 0.789437 53 6 0 2.829539 4.428022 0.699331 54 1 0 4.783984 4.217973 -0.188419 55 1 0 0.828837 4.333244 1.504070 56 1 0 2.999850 5.451349 1.020286 57 6 0 -1.566060 -0.935667 1.595598 58 6 0 -2.586752 -1.874986 1.441422 59 6 0 -1.639328 -0.038448 2.673436 60 6 0 -3.680842 -1.892596 2.315810 61 1 0 -2.555241 -2.590070 0.627107 62 6 0 -2.724740 -0.056704 3.548957 63 1 0 -0.845228 0.685982 2.830473 64 6 0 -3.760197 -0.977788 3.365566 65 1 0 -4.472003 -2.623293 2.166847 66 1 0 -2.762277 0.650281 4.374030 67 1 0 -4.612931 -0.987121 4.038514 68 35 0 1.398266 -1.898948 2.062567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138120 0.0704236 0.0637741 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5598.9299764831 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5598.7061746449 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25123 LenP2D= 76825. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.73D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998975 0.045177 0.002437 -0.001540 Ang= 5.19 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36076014 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25123 LenP2D= 76825. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000075076 0.001659886 0.001285811 2 6 0.001334495 -0.000073065 0.000096928 3 1 -0.000046357 0.000298672 0.000178685 4 1 -0.000217668 -0.000170993 0.000093081 5 6 -0.000828258 -0.000295014 -0.000617071 6 1 -0.000191336 0.000341893 -0.000163159 7 1 0.000016561 0.000316903 0.000133814 8 6 0.000458254 0.000189160 0.000666855 9 1 -0.000352722 -0.000190874 -0.000244298 10 1 0.000020966 0.000294502 -0.000101127 11 15 0.001328064 -0.000154637 0.001186988 12 46 -0.002074416 -0.004734386 -0.000362197 13 6 -0.000952850 -0.000363647 -0.000985893 14 6 -0.000230685 -0.000159495 0.000258754 15 6 0.000063564 -0.000427964 -0.000222369 16 6 -0.000060609 0.000191025 -0.000063835 17 1 -0.000153927 0.000444567 -0.000365561 18 6 0.000312327 0.000004329 0.000009359 19 1 0.000056673 0.000143887 0.000081343 20 6 -0.000301999 -0.000108023 0.000080679 21 1 0.000042172 -0.000042225 -0.000028435 22 1 -0.000048930 0.000034965 0.000026430 23 1 0.000059263 0.000053467 -0.000028298 24 6 0.000721885 -0.000262369 -0.000769463 25 6 -0.000143216 0.000283645 0.000020723 26 6 0.000424559 0.000843163 0.000596072 27 6 -0.000180023 -0.000024443 0.000086672 28 1 0.000156499 0.000022493 0.000085718 29 6 -0.000172687 -0.000039237 0.000278489 30 1 -0.000310615 -0.000299340 0.000094335 31 6 0.000042129 -0.000136056 -0.000019530 32 1 0.000007603 -0.000008481 -0.000081950 33 1 0.000033344 0.000006946 -0.000004682 34 1 0.000004743 0.000006952 -0.000021486 35 6 -0.000235286 0.000352341 0.001492273 36 6 0.000695801 0.000074031 -0.000261420 37 6 -0.000171068 -0.000365820 -0.000481273 38 6 -0.000511293 -0.000249417 -0.000423283 39 1 -0.000217377 0.000103178 0.000062290 40 6 0.000392170 0.000308131 -0.000301406 41 1 0.000099828 0.000120229 -0.000039645 42 6 -0.000023209 -0.000093484 0.000619193 43 1 0.000096567 0.000057737 0.000049933 44 1 -0.000051203 -0.000038321 0.000052867 45 1 0.000034796 0.000012925 -0.000069723 46 6 0.000725464 -0.000339248 -0.000435099 47 6 0.000020411 0.000052314 -0.000415557 48 6 0.000041730 0.000506453 -0.000021501 49 6 -0.000002500 -0.000135154 0.000020063 50 1 -0.000014860 0.000050993 0.000111048 51 6 0.000034640 -0.000043273 0.000155130 52 1 -0.000212400 -0.000087718 0.000023297 53 6 0.000038760 0.000066108 -0.000082479 54 1 -0.000004045 0.000000117 0.000044862 55 1 -0.000014689 0.000014739 -0.000083743 56 1 -0.000009211 0.000020672 -0.000024620 57 6 0.000671764 0.002073121 -0.002890152 58 6 -0.000203154 -0.000614096 0.001225768 59 6 -0.000524061 0.000131031 0.001392683 60 6 -0.000056957 -0.000002862 0.000318428 61 1 0.000212515 -0.000097796 -0.000477623 62 6 0.000971406 -0.000265422 -0.000260420 63 1 0.000205504 -0.000180069 0.000099917 64 6 -0.000484079 0.000294569 0.000147247 65 1 -0.000018936 -0.000035379 -0.000170648 66 1 0.000118517 -0.000003247 0.000091702 67 1 -0.000090044 -0.000107664 -0.000118807 68 35 -0.000257224 0.000774077 -0.000530681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734386 RMS 0.000590803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505484 RMS 0.000336814 Search for a local minimum. Step number 18 out of a maximum of 408 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 16 17 18 DE= -6.36D-04 DEPred=-6.54D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.7439D+00 1.8040D+00 Trust test= 9.72D-01 RLast= 6.01D-01 DXMaxT set to 1.74D+00 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00248 0.00361 0.00484 0.00590 Eigenvalues --- 0.00651 0.00757 0.01035 0.01216 0.01406 Eigenvalues --- 0.01465 0.01548 0.01642 0.01712 0.01752 Eigenvalues --- 0.01917 0.01979 0.02019 0.02038 0.02055 Eigenvalues --- 0.02068 0.02072 0.02080 0.02084 0.02087 Eigenvalues --- 0.02090 0.02095 0.02099 0.02104 0.02110 Eigenvalues --- 0.02114 0.02120 0.02123 0.02127 0.02128 Eigenvalues --- 0.02134 0.02136 0.02136 0.02138 0.02143 Eigenvalues --- 0.02143 0.02145 0.02145 0.02149 0.02152 Eigenvalues --- 0.02153 0.02155 0.02165 0.02169 0.02176 Eigenvalues --- 0.02178 0.02188 0.02205 0.02379 0.02713 Eigenvalues --- 0.02807 0.03092 0.03436 0.03966 0.04217 Eigenvalues --- 0.04613 0.04768 0.05404 0.05564 0.06275 Eigenvalues --- 0.06899 0.07221 0.07787 0.08362 0.08596 Eigenvalues --- 0.08848 0.09456 0.09843 0.10580 0.11120 Eigenvalues --- 0.12522 0.12780 0.14079 0.14806 0.15602 Eigenvalues --- 0.15722 0.15907 0.15950 0.15972 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16023 0.16034 0.16054 0.16074 0.16653 Eigenvalues --- 0.16955 0.18099 0.18783 0.19835 0.21445 Eigenvalues --- 0.21838 0.21931 0.21990 0.21999 0.22000 Eigenvalues --- 0.22002 0.22010 0.22020 0.22029 0.22047 Eigenvalues --- 0.22076 0.22614 0.23179 0.23455 0.23501 Eigenvalues --- 0.23547 0.23616 0.23878 0.24035 0.24406 Eigenvalues --- 0.26446 0.27015 0.27544 0.29154 0.30613 Eigenvalues --- 0.32512 0.33364 0.33844 0.33958 0.34086 Eigenvalues --- 0.34239 0.34313 0.34474 0.34782 0.35003 Eigenvalues --- 0.35040 0.35071 0.35095 0.35129 0.35185 Eigenvalues --- 0.35203 0.35244 0.35266 0.35266 0.35278 Eigenvalues --- 0.35289 0.35326 0.35413 0.35460 0.35480 Eigenvalues --- 0.35525 0.35760 0.35925 0.36051 0.36249 Eigenvalues --- 0.36759 0.37141 0.38189 0.40847 0.41388 Eigenvalues --- 0.41601 0.41644 0.41739 0.41756 0.41863 Eigenvalues --- 0.41917 0.42095 0.42574 0.44440 0.45034 Eigenvalues --- 0.45184 0.45269 0.45315 0.45514 0.45666 Eigenvalues --- 0.45749 0.45806 0.46021 0.46159 0.46211 Eigenvalues --- 0.46265 0.46273 0.46391 0.46586 0.46604 Eigenvalues --- 0.46763 0.46943 0.48960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.35104137D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86303 0.52162 -2.00000 1.82431 -1.26339 RFO-DIIS coefs: 0.69254 0.00508 0.61262 -0.39526 0.13945 Iteration 1 RMS(Cart)= 0.05505554 RMS(Int)= 0.00067722 Iteration 2 RMS(Cart)= 0.00104718 RMS(Int)= 0.00035522 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00035522 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52315 0.00017 -0.00629 0.00231 -0.00389 3.51926 R2 4.31552 0.00148 0.00842 0.00647 0.01547 4.33099 R3 3.45980 -0.00126 -0.00445 0.00070 -0.00375 3.45606 R4 3.44562 0.00040 0.00221 0.00184 0.00404 3.44966 R5 2.07005 -0.00012 -0.00078 0.00023 -0.00056 2.06949 R6 2.07090 -0.00023 -0.00011 -0.00054 -0.00065 2.07025 R7 2.89931 0.00049 0.00051 0.00173 0.00211 2.90142 R8 2.07133 0.00002 -0.00014 0.00019 0.00005 2.07138 R9 2.06835 0.00013 -0.00031 0.00040 0.00009 2.06844 R10 2.90613 -0.00036 -0.00354 0.00031 -0.00395 2.90218 R11 2.06839 0.00015 0.00071 -0.00022 0.00050 2.06888 R12 2.07119 -0.00028 -0.00019 -0.00050 -0.00069 2.07050 R13 3.51029 -0.00020 0.00238 -0.00067 0.00144 3.51173 R14 4.53993 -0.00072 0.00677 -0.00022 0.00667 4.54660 R15 3.44636 -0.00019 0.00277 -0.00114 0.00163 3.44799 R16 3.46699 0.00020 0.00311 -0.00053 0.00258 3.46957 R17 3.85651 0.00086 0.00334 0.00124 0.00458 3.86109 R18 4.73303 -0.00006 -0.00589 0.00210 -0.00379 4.72925 R19 2.64374 -0.00038 -0.00019 -0.00020 -0.00041 2.64333 R20 2.65081 0.00012 0.00202 -0.00092 0.00108 2.65189 R21 2.63796 -0.00018 -0.00007 -0.00013 -0.00020 2.63775 R22 2.04860 0.00049 -0.00029 0.00065 0.00036 2.04897 R23 2.63222 0.00010 0.00023 -0.00006 0.00016 2.63239 R24 2.05493 -0.00012 -0.00032 -0.00011 -0.00043 2.05449 R25 2.63615 0.00012 -0.00004 -0.00007 -0.00009 2.63606 R26 2.05191 0.00002 -0.00078 0.00056 -0.00022 2.05170 R27 2.64017 -0.00007 0.00023 -0.00045 -0.00021 2.63997 R28 2.05159 -0.00002 0.00008 -0.00008 0.00000 2.05160 R29 2.05174 0.00000 0.00045 -0.00030 0.00015 2.05189 R30 2.64950 0.00030 -0.00016 0.00053 0.00037 2.64986 R31 2.65730 -0.00071 0.00064 -0.00145 -0.00082 2.65649 R32 2.63651 -0.00012 0.00060 -0.00049 0.00011 2.63662 R33 2.04805 -0.00004 -0.00170 0.00096 -0.00074 2.04731 R34 2.63276 -0.00025 -0.00060 0.00007 -0.00052 2.63224 R35 2.04651 0.00014 -0.00092 0.00046 -0.00045 2.04605 R36 2.63621 0.00000 -0.00058 0.00013 -0.00045 2.63576 R37 2.05199 -0.00002 -0.00013 0.00002 -0.00012 2.05187 R38 2.63880 -0.00010 0.00012 -0.00049 -0.00037 2.63843 R39 2.05096 0.00002 0.00027 -0.00005 0.00023 2.05118 R40 2.05184 0.00002 0.00056 -0.00033 0.00023 2.05207 R41 2.64946 -0.00034 -0.00134 0.00012 -0.00122 2.64824 R42 2.65231 0.00034 0.00148 -0.00018 0.00130 2.65361 R43 2.63594 0.00033 0.00117 -0.00002 0.00115 2.63709 R44 2.04961 -0.00005 -0.00085 0.00043 -0.00042 2.04919 R45 2.63238 -0.00028 -0.00150 0.00051 -0.00100 2.63138 R46 2.04629 0.00011 -0.00125 0.00086 -0.00039 2.04591 R47 2.63636 -0.00028 -0.00116 0.00005 -0.00111 2.63524 R48 2.05207 -0.00001 0.00028 -0.00020 0.00008 2.05214 R49 2.63737 0.00033 0.00161 -0.00038 0.00124 2.63861 R50 2.05142 -0.00001 0.00020 -0.00012 0.00008 2.05150 R51 2.05210 -0.00004 0.00072 -0.00053 0.00019 2.05229 R52 2.65026 -0.00001 0.00207 -0.00095 0.00112 2.65138 R53 2.64924 0.00014 -0.00050 0.00025 -0.00025 2.64899 R54 2.63377 -0.00005 -0.00064 0.00024 -0.00040 2.63338 R55 2.05159 0.00005 -0.00076 0.00063 -0.00013 2.05146 R56 2.63707 -0.00004 -0.00059 0.00041 -0.00017 2.63689 R57 2.05188 -0.00016 0.00028 -0.00059 -0.00031 2.05158 R58 2.64118 0.00004 -0.00023 0.00016 -0.00007 2.64111 R59 2.05215 0.00001 -0.00061 0.00045 -0.00016 2.05199 R60 2.63598 -0.00007 -0.00142 0.00079 -0.00063 2.63535 R61 2.05162 0.00005 -0.00025 0.00028 0.00003 2.05164 R62 2.05209 0.00003 0.00008 0.00001 0.00009 2.05218 R63 2.63744 0.00044 -0.00020 0.00095 0.00075 2.63819 R64 2.65377 -0.00117 -0.00559 0.00193 -0.00366 2.65012 R65 2.64690 -0.00029 0.00116 -0.00139 -0.00022 2.64667 R66 2.04880 -0.00032 0.00069 -0.00069 0.00001 2.04881 R67 2.63547 0.00061 0.00297 -0.00046 0.00251 2.63797 R68 2.05282 -0.00029 0.00103 -0.00115 -0.00011 2.05270 R69 2.63558 -0.00006 0.00104 -0.00060 0.00043 2.63601 R70 2.05455 -0.00002 0.00120 -0.00090 0.00030 2.05484 R71 2.64170 -0.00049 -0.00079 -0.00062 -0.00142 2.64028 R72 2.05449 -0.00009 -0.00031 0.00012 -0.00019 2.05431 R73 2.05286 0.00002 0.00079 -0.00048 0.00031 2.05317 A1 2.04430 0.00062 0.00389 -0.00049 0.00473 2.04902 A2 1.71958 0.00055 0.00329 0.00318 0.00610 1.72568 A3 1.84353 -0.00099 -0.00364 -0.00577 -0.01010 1.83343 A4 1.99684 -0.00082 -0.01106 -0.00233 -0.01369 1.98316 A5 1.97786 0.00076 0.00483 0.00653 0.01098 1.98884 A6 1.85472 -0.00025 0.00270 -0.00208 0.00100 1.85572 A7 1.81343 0.00057 0.00382 0.00272 0.00649 1.81992 A8 1.85918 0.00017 0.00314 -0.00122 0.00152 1.86071 A9 2.08874 -0.00068 -0.00826 -0.00191 -0.00945 2.07929 A10 1.85655 -0.00017 0.00106 -0.00064 0.00055 1.85710 A11 1.90376 0.00001 -0.00007 0.00136 0.00111 1.90487 A12 1.92689 0.00016 0.00129 -0.00011 0.00093 1.92782 A13 1.86611 0.00027 0.00134 0.00176 0.00320 1.86931 A14 1.94281 -0.00011 0.00219 -0.00087 0.00159 1.94439 A15 2.00676 -0.00011 -0.00679 0.00007 -0.00731 1.99945 A16 1.85226 -0.00021 -0.00153 -0.00090 -0.00252 1.84974 A17 1.88090 -0.00015 0.00572 -0.00250 0.00319 1.88408 A18 1.90717 0.00028 -0.00037 0.00225 0.00225 1.90942 A19 1.91309 0.00014 0.00464 0.00035 0.00505 1.91814 A20 1.91615 0.00019 0.00066 -0.00146 -0.00131 1.91485 A21 1.97007 -0.00026 -0.00466 0.00365 -0.00012 1.96995 A22 1.87695 -0.00002 0.00051 -0.00007 0.00057 1.87752 A23 1.89805 -0.00019 -0.00611 0.00065 -0.00580 1.89224 A24 1.88706 0.00015 0.00509 -0.00331 0.00155 1.88861 A25 2.01891 0.00109 0.01539 0.00158 0.01748 2.03639 A26 1.81222 -0.00057 -0.00488 -0.00127 -0.00659 1.80563 A27 1.75249 -0.00005 0.00218 -0.00125 0.00102 1.75351 A28 2.14774 -0.00011 0.00394 -0.00004 0.00424 2.15197 A29 1.86997 -0.00100 -0.01775 0.00018 -0.01785 1.85212 A30 1.81300 0.00061 -0.00146 0.00047 -0.00078 1.81223 A31 1.66714 -0.00099 -0.01506 0.00127 -0.01469 1.65246 A32 1.51639 0.00094 0.01158 -0.00240 0.00917 1.52556 A33 2.99303 0.00149 0.02265 0.00257 0.02671 3.01973 A34 2.92196 -0.00051 0.00134 -0.00053 0.00084 2.92280 A35 1.59873 -0.00023 -0.00558 -0.00112 -0.00891 1.58982 A36 1.52141 0.00012 0.00712 0.00126 0.01109 1.53250 A37 2.15207 -0.00151 0.00300 -0.00315 -0.00002 2.15205 A38 2.04336 0.00125 -0.00291 0.00354 0.00078 2.04414 A39 2.08613 0.00026 0.00015 -0.00070 -0.00048 2.08564 A40 2.09437 0.00000 -0.00036 0.00077 0.00037 2.09475 A41 2.09758 -0.00031 -0.00008 -0.00075 -0.00080 2.09678 A42 2.09119 0.00030 0.00043 -0.00002 0.00043 2.09162 A43 2.10007 -0.00024 -0.00027 0.00032 0.00001 2.10008 A44 2.08216 0.00004 0.00160 -0.00088 0.00074 2.08290 A45 2.10043 0.00020 -0.00135 0.00068 -0.00066 2.09977 A46 2.09927 -0.00009 0.00046 -0.00036 0.00010 2.09937 A47 2.08761 0.00008 0.00011 0.00019 0.00031 2.08791 A48 2.09631 0.00000 -0.00058 0.00017 -0.00041 2.09590 A49 2.09363 -0.00003 -0.00031 0.00031 0.00000 2.09364 A50 2.09132 -0.00003 -0.00019 -0.00008 -0.00027 2.09105 A51 2.09808 0.00006 0.00045 -0.00017 0.00029 2.09837 A52 2.09285 0.00010 0.00029 -0.00033 -0.00003 2.09282 A53 2.09592 -0.00013 -0.00093 0.00027 -0.00067 2.09525 A54 2.09440 0.00004 0.00064 0.00006 0.00070 2.09510 A55 2.11316 -0.00020 0.00479 -0.00339 0.00142 2.11458 A56 2.08441 0.00019 -0.00346 0.00445 0.00103 2.08544 A57 2.08016 0.00003 -0.00059 -0.00068 -0.00123 2.07892 A58 2.10212 -0.00004 0.00038 0.00022 0.00061 2.10272 A59 2.10364 0.00002 -0.00072 0.00047 -0.00025 2.10338 A60 2.07739 0.00002 0.00035 -0.00068 -0.00033 2.07706 A61 2.09562 0.00010 0.00025 0.00076 0.00101 2.09663 A62 2.10100 -0.00042 -0.00236 -0.00030 -0.00265 2.09834 A63 2.08657 0.00032 0.00205 -0.00045 0.00161 2.08818 A64 2.09611 -0.00012 -0.00031 0.00020 -0.00010 2.09601 A65 2.08727 0.00012 0.00079 -0.00026 0.00053 2.08780 A66 2.09980 -0.00000 -0.00049 0.00006 -0.00043 2.09937 A67 2.10195 0.00004 0.00003 -0.00001 0.00002 2.10197 A68 2.08050 -0.00001 0.00029 0.00006 0.00035 2.08085 A69 2.10065 -0.00003 -0.00032 -0.00007 -0.00038 2.10027 A70 2.09037 -0.00000 0.00018 -0.00048 -0.00029 2.09008 A71 2.09587 0.00001 -0.00043 0.00044 0.00000 2.09587 A72 2.09695 -0.00001 0.00025 0.00004 0.00029 2.09723 A73 2.12974 0.00052 -0.00026 0.00058 0.00030 2.13004 A74 2.07244 -0.00068 0.00043 -0.00081 -0.00041 2.07202 A75 2.08047 0.00016 -0.00019 0.00018 -0.00002 2.08045 A76 2.10124 -0.00016 0.00038 -0.00030 0.00008 2.10132 A77 2.10416 0.00019 0.00016 0.00039 0.00055 2.10471 A78 2.07778 -0.00004 -0.00054 -0.00009 -0.00063 2.07715 A79 2.09763 -0.00007 -0.00002 -0.00015 -0.00017 2.09747 A80 2.09095 -0.00008 0.00045 -0.00083 -0.00039 2.09056 A81 2.09451 0.00015 -0.00039 0.00097 0.00058 2.09508 A82 2.09574 0.00009 -0.00018 0.00031 0.00012 2.09586 A83 2.09014 -0.00017 -0.00057 -0.00030 -0.00087 2.08927 A84 2.09731 0.00008 0.00075 -0.00000 0.00075 2.09806 A85 2.10004 -0.00001 0.00016 0.00008 0.00024 2.10028 A86 2.08491 0.00009 0.00049 0.00009 0.00058 2.08548 A87 2.09818 -0.00008 -0.00063 -0.00018 -0.00081 2.09738 A88 2.09118 -0.00001 -0.00011 -0.00014 -0.00025 2.09093 A89 2.09477 0.00008 0.00062 0.00010 0.00072 2.09550 A90 2.09722 -0.00007 -0.00050 0.00003 -0.00047 2.09675 A91 2.12590 0.00007 0.00107 -0.00171 -0.00063 2.12527 A92 2.07201 0.00021 0.00041 0.00221 0.00263 2.07464 A93 2.08296 -0.00028 -0.00125 -0.00051 -0.00175 2.08120 A94 2.09770 0.00014 -0.00014 0.00095 0.00081 2.09851 A95 2.09009 -0.00003 0.00086 -0.00051 0.00035 2.09044 A96 2.09527 -0.00010 -0.00073 -0.00043 -0.00116 2.09411 A97 2.10076 0.00019 0.00107 0.00004 0.00111 2.10187 A98 2.08626 -0.00022 -0.00102 -0.00007 -0.00108 2.08518 A99 2.09616 0.00004 -0.00007 0.00003 -0.00004 2.09612 A100 2.09696 0.00006 0.00025 -0.00012 0.00013 2.09709 A101 2.09123 -0.00006 0.00046 -0.00036 0.00010 2.09134 A102 2.09499 -0.00000 -0.00071 0.00048 -0.00023 2.09475 A103 2.09380 -0.00001 -0.00015 0.00031 0.00016 2.09396 A104 2.08712 0.00003 0.00053 -0.00039 0.00014 2.08726 A105 2.10226 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0.00005 D178 -3.13503 0.00002 -0.00083 0.00057 -0.00026 -3.13529 D179 3.13935 -0.00005 -0.00179 0.00075 -0.00104 3.13830 D180 0.00392 -0.00004 -0.00090 -0.00005 -0.00095 0.00296 D181 -3.06137 0.00002 -0.01757 -0.00489 -0.02267 -3.08404 D182 0.05640 0.00019 -0.01721 0.00024 -0.01712 0.03928 D183 0.03656 -0.00011 -0.00641 -0.00074 -0.00715 0.02941 D184 -3.12885 0.00006 -0.00605 0.00439 -0.00160 -3.13045 D185 3.07119 -0.00014 0.01036 0.00709 0.01716 3.08835 D186 -0.06504 -0.00009 0.01685 0.00222 0.01883 -0.04621 D187 -0.03224 0.00004 0.00041 0.00355 0.00401 -0.02823 D188 3.11472 0.00009 0.00690 -0.00131 0.00568 3.12040 D189 -0.01178 0.00010 0.00785 -0.00358 0.00426 -0.00752 D190 3.12464 0.00016 0.00301 0.00356 0.00660 3.13124 D191 -3.12989 -0.00008 0.00750 -0.00868 -0.00125 -3.13114 D192 0.00653 -0.00002 0.00266 -0.00154 0.00109 0.00762 D193 0.00290 0.00006 0.00425 -0.00208 0.00210 0.00500 D194 -3.13695 0.00003 0.00495 -0.00378 0.00117 -3.13578 D195 3.13917 0.00002 -0.00220 0.00275 0.00045 3.13962 D196 -0.00067 -0.00002 -0.00150 0.00105 -0.00049 -0.00116 D197 -0.01812 0.00002 -0.00303 0.00499 0.00202 -0.01610 D198 3.13317 0.00007 0.00138 0.00300 0.00441 3.13757 D199 3.12868 -0.00005 0.00183 -0.00219 -0.00034 3.12834 D200 -0.00321 -0.00000 0.00624 -0.00419 0.00204 -0.00117 D201 0.02245 -0.00009 -0.00297 -0.00220 -0.00514 0.01731 D202 -3.12884 -0.00014 -0.00735 -0.00021 -0.00752 -3.13636 D203 -3.12089 -0.00006 -0.00367 -0.00049 -0.00420 -3.12510 D204 0.01100 -0.00010 -0.00806 0.00150 -0.00658 0.00442 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.341225 0.001800 NO RMS Displacement 0.055202 0.001200 NO Predicted change in Energy=-1.550799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.422373 0.262270 -1.138508 2 6 0 -0.737410 0.779586 -2.791209 3 1 0 -0.700564 -0.148860 -3.370809 4 1 0 -1.499939 1.408872 -3.263158 5 6 0 0.635368 1.464679 -2.850140 6 1 0 0.751283 1.867767 -3.862850 7 1 0 0.681388 2.325738 -2.175940 8 6 0 1.825388 0.534645 -2.571818 9 1 0 2.753118 1.003469 -2.915503 10 1 0 1.701456 -0.400825 -3.128607 11 15 0 2.010471 0.118009 -0.770279 12 46 0 0.038519 -0.662164 0.366102 13 6 0 -2.710457 -0.899483 -1.718093 14 6 0 -4.017295 -0.506418 -2.025162 15 6 0 -2.324858 -2.233700 -1.919311 16 6 0 -4.930253 -1.440776 -2.516946 17 1 0 -4.326282 0.521801 -1.873750 18 6 0 -3.235454 -3.161043 -2.420605 19 1 0 -1.317459 -2.543168 -1.652174 20 6 0 -4.542525 -2.765927 -2.715709 21 1 0 -5.945563 -1.130770 -2.744560 22 1 0 -2.930626 -4.192972 -2.565015 23 1 0 -5.256734 -3.490291 -3.095430 24 6 0 -2.302881 1.732343 -0.509238 25 6 0 -1.934815 3.024931 -0.909288 26 6 0 -3.287163 1.577551 0.482410 27 6 0 -2.536585 4.142985 -0.330913 28 1 0 -1.174422 3.170639 -1.667119 29 6 0 -3.889728 2.697672 1.050278 30 1 0 -3.574667 0.588191 0.815278 31 6 0 -3.514713 3.981692 0.650247 32 1 0 -2.239792 5.137518 -0.649960 33 1 0 -4.644874 2.561262 1.817954 34 1 0 -3.981251 4.851994 1.102041 35 6 0 3.616380 -0.745027 -0.696921 36 6 0 4.159489 -1.400913 -1.809910 37 6 0 4.302718 -0.790352 0.527315 38 6 0 5.372837 -2.082265 -1.705375 39 1 0 3.644896 -1.386587 -2.764310 40 6 0 5.515847 -1.466914 0.624997 41 1 0 3.879672 -0.307579 1.399144 42 6 0 6.054012 -2.114279 -0.488973 43 1 0 5.784333 -2.585148 -2.575469 44 1 0 6.036371 -1.495975 1.577235 45 1 0 6.998472 -2.644283 -0.408100 46 6 0 2.373225 1.779828 -0.079107 47 6 0 3.588905 2.434368 -0.328607 48 6 0 1.374933 2.443114 0.647850 49 6 0 3.796145 3.731241 0.137312 50 1 0 4.375583 1.921285 -0.873020 51 6 0 1.581112 3.744945 1.105913 52 1 0 0.439049 1.934177 0.856980 53 6 0 2.791149 4.389744 0.851235 54 1 0 4.741848 4.229270 -0.054321 55 1 0 0.796304 4.248093 1.662355 56 1 0 2.955804 5.400744 1.211912 57 6 0 -1.565647 -0.970685 1.593350 58 6 0 -2.549068 -1.949368 1.438168 59 6 0 -1.671925 -0.073833 2.666212 60 6 0 -3.638602 -2.010840 2.316064 61 1 0 -2.490872 -2.664490 0.625354 62 6 0 -2.756094 -0.133875 3.543518 63 1 0 -0.908288 0.683507 2.818598 64 6 0 -3.751156 -1.098291 3.365055 65 1 0 -4.399313 -2.774509 2.172841 66 1 0 -2.823247 0.573734 4.366044 67 1 0 -4.598435 -1.143942 4.043651 68 35 0 1.432404 -1.898724 2.036749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1135698 0.0705350 0.0638026 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5597.8959933267 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5597.6725926774 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25123 LenP2D= 76767. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.72D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.007063 -0.000836 -0.001975 Ang= -0.85 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36090018 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25123 LenP2D= 76767. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000146038 0.000955935 -0.000424356 2 6 0.000342091 0.000223453 0.000008249 3 1 0.000076189 0.000090288 0.000164131 4 1 0.000030042 -0.000219157 -0.000017575 5 6 -0.000343586 -0.000080133 -0.000041223 6 1 -0.000173292 0.000082104 0.000010912 7 1 -0.000056617 -0.000040172 -0.000022465 8 6 -0.000186372 0.000165536 0.000082503 9 1 0.000024676 -0.000156266 -0.000051342 10 1 -0.000051731 0.000144264 -0.000060849 11 15 0.000460675 -0.000056490 0.000553754 12 46 -0.001526453 -0.002408975 0.001082662 13 6 -0.000354208 -0.000732115 -0.000421967 14 6 -0.000088787 0.000008204 0.000121426 15 6 0.000285087 -0.000056329 -0.000217690 16 6 -0.000047552 0.000132201 0.000008419 17 1 -0.000080977 0.000279537 -0.000396655 18 6 0.000088922 0.000103970 0.000026707 19 1 -0.000001420 0.000073988 -0.000096823 20 6 -0.000118556 -0.000066091 0.000015994 21 1 0.000092720 0.000033641 0.000001856 22 1 -0.000023106 0.000015578 -0.000015229 23 1 -0.000032878 0.000023673 -0.000032520 24 6 0.000276090 -0.000270571 -0.000355717 25 6 -0.000108776 0.000283546 -0.000118336 26 6 0.000129708 -0.000239572 0.000273379 27 6 -0.000129558 -0.000099268 0.000181778 28 1 0.000163779 0.000219108 -0.000133195 29 6 0.000083757 -0.000088109 -0.000061098 30 1 0.000346212 -0.000055665 0.000513748 31 6 0.000020012 0.000065725 -0.000088670 32 1 -0.000033951 -0.000019530 -0.000021809 33 1 0.000033070 -0.000013737 0.000053107 34 1 0.000012743 -0.000073030 0.000026347 35 6 0.000024258 0.000287627 0.000469483 36 6 0.000079857 -0.000031854 -0.000040059 37 6 -0.000085757 -0.000087101 -0.000129831 38 6 -0.000042727 -0.000057309 -0.000091253 39 1 -0.000046553 -0.000063891 0.000144204 40 6 -0.000035565 -0.000015296 0.000050948 41 1 0.000116173 0.000095704 -0.000062454 42 6 -0.000058549 -0.000057059 0.000014780 43 1 0.000048276 0.000054587 0.000008496 44 1 -0.000001974 -0.000004607 0.000039318 45 1 0.000090843 0.000051512 -0.000028972 46 6 0.000005423 -0.000014565 0.000014366 47 6 0.000270115 -0.000165583 -0.000215474 48 6 0.000249859 0.000311915 0.000025267 49 6 -0.000001806 -0.000064200 -0.000043805 50 1 0.000017089 -0.000063845 0.000119115 51 6 0.000171140 -0.000020889 0.000070162 52 1 0.000078817 0.000003089 0.000100186 53 6 -0.000054438 0.000118156 -0.000063820 54 1 -0.000079726 -0.000006555 0.000059563 55 1 -0.000013767 0.000004893 -0.000020050 56 1 -0.000024162 -0.000005110 0.000004278 57 6 -0.000543636 0.001058191 -0.000588981 58 6 0.000273285 -0.000245972 0.000327650 59 6 0.000062771 0.000074499 0.000146330 60 6 -0.000160025 0.000073592 0.000449749 61 1 -0.000103001 0.000042134 -0.000164725 62 6 0.000055041 -0.000100505 -0.000007793 63 1 0.000102759 -0.000203465 -0.000066935 64 6 -0.000127140 0.000153444 -0.000123980 65 1 -0.000082480 0.000108207 -0.000080598 66 1 -0.000003423 0.000006030 -0.000012424 67 1 -0.000032548 -0.000004497 0.000077706 68 35 0.000597581 0.000543183 -0.000927900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408975 RMS 0.000303276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468234 RMS 0.000238638 Search for a local minimum. Step number 19 out of a maximum of 408 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 16 17 18 19 DE= -1.40D-04 DEPred=-1.55D-05 R= 9.03D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.9329D+00 7.0754D-01 Trust test= 9.03D+00 RLast= 2.36D-01 DXMaxT set to 1.74D+00 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00260 0.00346 0.00480 0.00610 Eigenvalues --- 0.00674 0.00729 0.01018 0.01179 0.01417 Eigenvalues --- 0.01475 0.01556 0.01670 0.01733 0.01746 Eigenvalues --- 0.01917 0.02016 0.02020 0.02042 0.02056 Eigenvalues --- 0.02065 0.02071 0.02082 0.02084 0.02088 Eigenvalues --- 0.02088 0.02095 0.02103 0.02104 0.02114 Eigenvalues --- 0.02116 0.02121 0.02125 0.02126 0.02129 Eigenvalues --- 0.02134 0.02136 0.02137 0.02140 0.02143 Eigenvalues --- 0.02144 0.02145 0.02148 0.02150 0.02151 Eigenvalues --- 0.02153 0.02165 0.02169 0.02173 0.02178 Eigenvalues --- 0.02182 0.02195 0.02206 0.02391 0.02663 Eigenvalues --- 0.02834 0.02979 0.03472 0.03875 0.04244 Eigenvalues --- 0.04598 0.04668 0.05117 0.05571 0.06183 Eigenvalues --- 0.07021 0.07446 0.07909 0.08348 0.08518 Eigenvalues --- 0.08791 0.09384 0.09716 0.10596 0.11208 Eigenvalues --- 0.12474 0.12853 0.13762 0.14697 0.15188 Eigenvalues --- 0.15725 0.15912 0.15956 0.15973 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16024 0.16030 0.16058 0.16083 0.16393 Eigenvalues --- 0.16773 0.17889 0.18779 0.20049 0.21343 Eigenvalues --- 0.21836 0.21932 0.21997 0.21999 0.22001 Eigenvalues --- 0.22002 0.22017 0.22023 0.22028 0.22050 Eigenvalues --- 0.22084 0.22756 0.23349 0.23460 0.23495 Eigenvalues --- 0.23560 0.23641 0.23975 0.24156 0.24392 Eigenvalues --- 0.26640 0.27109 0.27495 0.28317 0.31748 Eigenvalues --- 0.33020 0.33487 0.33903 0.33976 0.34100 Eigenvalues --- 0.34240 0.34343 0.34502 0.34810 0.35006 Eigenvalues --- 0.35039 0.35069 0.35095 0.35127 0.35185 Eigenvalues --- 0.35225 0.35251 0.35266 0.35267 0.35278 Eigenvalues --- 0.35289 0.35329 0.35418 0.35465 0.35487 Eigenvalues --- 0.35561 0.35765 0.36003 0.36131 0.36443 Eigenvalues --- 0.36565 0.37127 0.38892 0.40907 0.41569 Eigenvalues --- 0.41618 0.41671 0.41753 0.41770 0.41869 Eigenvalues --- 0.41939 0.42095 0.42928 0.44638 0.45043 Eigenvalues --- 0.45178 0.45268 0.45423 0.45553 0.45679 Eigenvalues --- 0.45739 0.45824 0.46010 0.46073 0.46212 Eigenvalues --- 0.46271 0.46366 0.46384 0.46586 0.46600 Eigenvalues --- 0.46785 0.46921 0.50111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.10266583D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.08787 0.56841 0.55560 -2.00000 1.90386 RFO-DIIS coefs: -0.93836 0.48983 -0.01432 0.53063 -0.18351 Iteration 1 RMS(Cart)= 0.03249849 RMS(Int)= 0.00063906 Iteration 2 RMS(Cart)= 0.00049743 RMS(Int)= 0.00060188 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00060188 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00060188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51926 0.00041 -0.00226 0.00159 -0.00083 3.51843 R2 4.33099 0.00036 -0.00141 0.00732 0.00684 4.33783 R3 3.45606 -0.00047 0.00052 -0.00239 -0.00186 3.45419 R4 3.44966 -0.00006 -0.00052 0.00111 0.00059 3.45025 R5 2.06949 0.00004 -0.00012 -0.00030 -0.00042 2.06908 R6 2.07025 -0.00014 0.00045 -0.00065 -0.00020 2.07006 R7 2.90142 0.00044 -0.00057 0.00136 0.00035 2.90176 R8 2.07138 0.00006 -0.00014 0.00011 -0.00003 2.07135 R9 2.06844 -0.00000 -0.00070 0.00077 0.00008 2.06852 R10 2.90218 -0.00015 -0.00144 -0.00022 -0.00295 2.89922 R11 2.06888 -0.00010 0.00019 0.00042 0.00061 2.06949 R12 2.07050 -0.00016 0.00038 -0.00055 -0.00017 2.07033 R13 3.51173 -0.00034 0.00013 0.00016 0.00006 3.51179 R14 4.54660 -0.00031 0.00152 -0.00089 0.00115 4.54775 R15 3.44799 -0.00014 0.00077 -0.00059 0.00018 3.44817 R16 3.46957 -0.00014 0.00079 -0.00020 0.00059 3.47016 R17 3.86109 -0.00052 -0.00114 -0.00010 -0.00124 3.85985 R18 4.72925 -0.00014 -0.00428 0.00285 -0.00143 4.72781 R19 2.64333 -0.00013 0.00019 0.00025 0.00042 2.64375 R20 2.65189 -0.00031 0.00083 -0.00047 0.00034 2.65224 R21 2.63775 -0.00013 0.00026 -0.00044 -0.00017 2.63758 R22 2.04897 0.00036 -0.00085 0.00104 0.00019 2.04916 R23 2.63239 -0.00003 -0.00020 0.00052 0.00032 2.63271 R24 2.05449 -0.00002 0.00008 -0.00051 -0.00042 2.05407 R25 2.63606 0.00009 -0.00023 0.00014 -0.00007 2.63598 R26 2.05170 0.00010 -0.00045 0.00025 -0.00020 2.05150 R27 2.63997 0.00002 0.00041 -0.00046 -0.00003 2.63994 R28 2.05160 -0.00002 0.00009 -0.00007 0.00002 2.05162 R29 2.05189 -0.00005 0.00021 -0.00004 0.00017 2.05206 R30 2.64986 0.00029 -0.00067 0.00124 0.00056 2.65043 R31 2.65649 -0.00026 0.00129 -0.00179 -0.00050 2.65598 R32 2.63662 -0.00012 0.00052 -0.00053 -0.00000 2.63662 R33 2.04731 -0.00018 -0.00116 0.00039 -0.00077 2.04654 R34 2.63224 -0.00011 -0.00004 -0.00032 -0.00037 2.63187 R35 2.04605 0.00005 -0.00052 0.00029 -0.00023 2.04582 R36 2.63576 0.00019 -0.00023 0.00026 0.00004 2.63580 R37 2.05187 -0.00001 -0.00004 -0.00000 -0.00004 2.05183 R38 2.63843 0.00005 0.00052 -0.00080 -0.00027 2.63816 R39 2.05118 -0.00002 0.00009 -0.00000 0.00009 2.05127 R40 2.05207 -0.00007 0.00024 -0.00005 0.00019 2.05226 R41 2.64824 0.00007 -0.00027 -0.00023 -0.00049 2.64776 R42 2.65361 0.00011 0.00019 0.00070 0.00090 2.65451 R43 2.63709 -0.00000 0.00022 0.00026 0.00048 2.63757 R44 2.04919 0.00008 -0.00048 0.00015 -0.00033 2.04886 R45 2.63138 0.00002 -0.00059 0.00020 -0.00038 2.63099 R46 2.04591 0.00013 -0.00059 0.00002 -0.00057 2.04534 R47 2.63524 -0.00002 -0.00023 -0.00031 -0.00054 2.63470 R48 2.05214 -0.00003 0.00018 -0.00003 0.00015 2.05229 R49 2.63861 -0.00005 0.00048 0.00018 0.00066 2.63926 R50 2.05150 -0.00003 0.00009 -0.00002 0.00007 2.05157 R51 2.05229 -0.00010 0.00040 -0.00021 0.00019 2.05248 R52 2.65138 -0.00038 0.00076 -0.00058 0.00018 2.65156 R53 2.64899 0.00027 -0.00057 0.00068 0.00010 2.64909 R54 2.63338 0.00001 -0.00031 0.00023 -0.00009 2.63329 R55 2.05146 0.00009 -0.00030 0.00022 -0.00008 2.05138 R56 2.63689 0.00001 -0.00017 -0.00014 -0.00031 2.63658 R57 2.05158 0.00005 0.00009 0.00010 0.00020 2.05177 R58 2.64111 0.00012 -0.00008 -0.00005 -0.00014 2.64098 R59 2.05199 0.00008 -0.00034 0.00013 -0.00021 2.05178 R60 2.63535 0.00016 -0.00078 0.00030 -0.00048 2.63487 R61 2.05164 0.00001 -0.00031 0.00032 0.00001 2.05166 R62 2.05218 0.00000 -0.00003 0.00005 0.00003 2.05221 R63 2.63819 -0.00001 -0.00049 0.00079 0.00031 2.63850 R64 2.65012 -0.00017 -0.00147 -0.00064 -0.00211 2.64800 R65 2.64667 -0.00039 0.00070 -0.00038 0.00031 2.64698 R66 2.04881 -0.00016 0.00065 -0.00000 0.00065 2.04946 R67 2.63797 -0.00008 0.00083 0.00041 0.00124 2.63921 R68 2.05270 -0.00019 0.00080 -0.00072 0.00007 2.05278 R69 2.63601 0.00010 0.00078 -0.00012 0.00066 2.63667 R70 2.05484 -0.00014 0.00070 -0.00028 0.00042 2.05526 R71 2.64028 -0.00017 0.00046 -0.00082 -0.00036 2.63992 R72 2.05431 0.00001 -0.00001 -0.00025 -0.00026 2.05404 R73 2.05317 -0.00008 0.00041 -0.00011 0.00030 2.05347 A1 2.04902 -0.00015 -0.00064 0.00507 0.00629 2.05532 A2 1.72568 0.00038 -0.00142 0.00531 0.00346 1.72914 A3 1.83343 0.00029 0.00601 -0.00834 -0.00335 1.83008 A4 1.98316 0.00011 0.00209 -0.00774 -0.00624 1.97692 A5 1.98884 0.00027 -0.00520 0.00723 0.00155 1.99039 A6 1.85572 -0.00098 0.00007 -0.00258 -0.00205 1.85367 A7 1.81992 0.00019 -0.00155 0.00359 0.00209 1.82201 A8 1.86071 -0.00020 0.00111 0.00036 0.00124 1.86195 A9 2.07929 0.00001 0.00111 -0.00514 -0.00368 2.07562 A10 1.85710 -0.00008 -0.00029 0.00069 0.00047 1.85756 A11 1.90487 -0.00014 -0.00112 0.00064 -0.00047 1.90440 A12 1.92782 0.00020 0.00046 0.00053 0.00079 1.92861 A13 1.86931 0.00021 -0.00074 0.00200 0.00155 1.87086 A14 1.94439 -0.00006 0.00086 0.00057 0.00190 1.94629 A15 1.99945 -0.00001 0.00020 -0.00351 -0.00455 1.99489 A16 1.84974 -0.00002 0.00136 -0.00293 -0.00176 1.84798 A17 1.88408 -0.00017 0.00241 -0.00077 0.00181 1.88590 A18 1.90942 0.00005 -0.00382 0.00450 0.00124 1.91065 A19 1.91814 0.00010 0.00012 0.00252 0.00271 1.92085 A20 1.91485 0.00013 0.00179 -0.00232 -0.00122 1.91362 A21 1.96995 -0.00028 -0.00570 0.00457 0.00004 1.96998 A22 1.87752 -0.00007 0.00042 -0.00039 0.00021 1.87773 A23 1.89224 0.00007 -0.00041 -0.00228 -0.00311 1.88913 A24 1.88861 0.00006 0.00403 -0.00237 0.00135 1.88996 A25 2.03639 0.00054 0.00201 0.00423 0.00735 2.04375 A26 1.80563 -0.00027 0.00073 -0.00373 -0.00396 1.80167 A27 1.75351 -0.00020 -0.00059 0.00052 0.00016 1.75367 A28 2.15197 -0.00013 -0.00292 0.00664 0.00389 2.15587 A29 1.85212 -0.00040 0.00134 -0.01068 -0.00978 1.84234 A30 1.81223 0.00044 -0.00103 0.00161 0.00093 1.81315 A31 1.65246 -0.00014 -0.00672 0.00265 -0.00575 1.64670 A32 1.52556 0.00018 0.00818 -0.00694 0.00215 1.52771 A33 3.01973 -0.00010 0.01078 0.00063 0.01248 3.03221 A34 2.92280 -0.00039 0.00459 -0.00618 -0.00141 2.92139 A35 1.58982 0.00023 -0.00121 0.00103 -0.00391 1.58591 A36 1.53250 -0.00022 -0.00296 0.00254 0.00570 1.53820 A37 2.15205 -0.00135 0.00403 -0.00547 -0.00130 2.15075 A38 2.04414 0.00108 -0.00363 0.00502 0.00155 2.04569 A39 2.08564 0.00027 -0.00016 -0.00025 -0.00034 2.08530 A40 2.09475 -0.00001 -0.00029 0.00058 0.00026 2.09500 A41 2.09678 -0.00022 0.00078 -0.00112 -0.00033 2.09645 A42 2.09162 0.00022 -0.00049 0.00054 0.00007 2.09169 A43 2.10008 -0.00019 0.00024 -0.00020 0.00001 2.10009 A44 2.08290 -0.00001 0.00135 -0.00167 -0.00030 2.08260 A45 2.09977 0.00020 -0.00171 0.00209 0.00040 2.10017 A46 2.09937 -0.00017 0.00041 -0.00044 -0.00003 2.09934 A47 2.08791 0.00009 -0.00024 0.00030 0.00007 2.08798 A48 2.09590 0.00009 -0.00017 0.00014 -0.00004 2.09587 A49 2.09364 0.00002 -0.00021 0.00022 0.00001 2.09365 A50 2.09105 -0.00004 0.00012 -0.00033 -0.00021 2.09084 A51 2.09837 0.00002 0.00004 0.00017 0.00021 2.09858 A52 2.09282 0.00007 -0.00002 0.00009 0.00008 2.09291 A53 2.09525 -0.00004 0.00002 -0.00036 -0.00034 2.09491 A54 2.09510 -0.00003 -0.00001 0.00027 0.00026 2.09536 A55 2.11458 0.00136 0.00687 -0.00706 -0.00015 2.11444 A56 2.08544 -0.00147 -0.00691 0.00754 0.00070 2.08614 A57 2.07892 0.00012 0.00003 -0.00024 -0.00017 2.07875 A58 2.10272 -0.00020 -0.00018 0.00016 -0.00002 2.10270 A59 2.10338 0.00035 0.00039 -0.00046 -0.00007 2.10332 A60 2.07706 -0.00015 -0.00022 0.00030 0.00009 2.07715 A61 2.09663 0.00010 0.00005 0.00018 0.00023 2.09685 A62 2.09834 -0.00026 -0.00052 -0.00063 -0.00112 2.09722 A63 2.08818 0.00016 0.00044 0.00042 0.00089 2.08906 A64 2.09601 0.00004 0.00024 -0.00042 -0.00017 2.09584 A65 2.08780 -0.00003 -0.00000 0.00032 0.00031 2.08812 A66 2.09937 -0.00001 -0.00024 0.00010 -0.00014 2.09923 A67 2.10197 -0.00011 -0.00034 0.00038 0.00004 2.10201 A68 2.08085 0.00003 0.00031 -0.00037 -0.00006 2.08080 A69 2.10027 0.00008 0.00005 -0.00005 0.00000 2.10027 A70 2.09008 0.00004 0.00014 -0.00006 0.00008 2.09016 A71 2.09587 0.00002 -0.00018 0.00013 -0.00005 2.09582 A72 2.09723 -0.00006 0.00004 -0.00007 -0.00003 2.09720 A73 2.13004 0.00026 0.00025 -0.00066 -0.00047 2.12957 A74 2.07202 -0.00028 -0.00003 0.00031 0.00022 2.07224 A75 2.08045 0.00002 -0.00010 0.00029 0.00016 2.08061 A76 2.10132 -0.00008 0.00023 -0.00031 -0.00007 2.10126 A77 2.10471 0.00018 -0.00021 0.00028 0.00006 2.10477 A78 2.07715 -0.00010 -0.00003 0.00003 0.00000 2.07715 A79 2.09747 -0.00002 0.00013 -0.00045 -0.00031 2.09716 A80 2.09056 -0.00009 0.00034 -0.00000 0.00032 2.09088 A81 2.09508 0.00012 -0.00044 0.00045 -0.00001 2.09508 A82 2.09586 0.00007 -0.00031 0.00044 0.00012 2.09598 A83 2.08927 -0.00010 0.00025 -0.00077 -0.00052 2.08874 A84 2.09806 0.00003 0.00007 0.00034 0.00040 2.09846 A85 2.10028 0.00000 -0.00012 0.00030 0.00018 2.10045 A86 2.08548 0.00002 0.00012 0.00014 0.00026 2.08574 A87 2.09738 -0.00003 -0.00000 -0.00043 -0.00044 2.09694 A88 2.09093 0.00001 0.00018 -0.00026 -0.00008 2.09085 A89 2.09550 0.00002 -0.00003 0.00014 0.00012 2.09562 A90 2.09675 -0.00003 -0.00015 0.00011 -0.00004 2.09671 A91 2.12527 -0.00013 -0.00118 0.00181 0.00064 2.12592 A92 2.07464 0.00006 0.00070 -0.00083 -0.00011 2.07453 A93 2.08120 0.00007 0.00029 -0.00074 -0.00045 2.08075 A94 2.09851 0.00005 -0.00041 0.00051 0.00010 2.09861 A95 2.09044 -0.00010 -0.00007 0.00012 0.00005 2.09050 A96 2.09411 0.00005 0.00047 -0.00063 -0.00016 2.09395 A97 2.10187 -0.00005 -0.00013 0.00040 0.00026 2.10213 A98 2.08518 -0.00002 0.00005 -0.00087 -0.00082 2.08436 A99 2.09612 0.00007 0.00008 0.00047 0.00055 2.09667 A100 2.09709 0.00001 -0.00019 0.00025 0.00007 2.09716 A101 2.09134 -0.00006 0.00049 -0.00058 -0.00009 2.09125 A102 2.09475 0.00005 -0.00030 0.00033 0.00002 2.09478 A103 2.09396 -0.00004 -0.00008 0.00018 0.00010 2.09406 A104 2.08726 0.00004 0.00021 0.00003 0.00024 2.08749 A105 2.10196 0.00001 -0.00013 -0.00022 -0.00034 2.10162 A106 2.09366 -0.00004 0.00050 -0.00057 -0.00006 2.09360 A107 2.09354 -0.00000 -0.00010 0.00019 0.00009 2.09363 A108 2.09596 0.00004 -0.00040 0.00038 -0.00002 2.09594 A109 2.20452 -0.00077 -0.00545 -0.00122 -0.00669 2.19783 A110 2.00694 0.00058 0.00390 0.00024 0.00409 2.01103 A111 2.07142 0.00019 0.00167 0.00101 0.00267 2.07409 A112 2.10491 -0.00016 -0.00047 -0.00111 -0.00155 2.10336 A113 2.10356 0.00003 -0.00166 0.00296 0.00129 2.10485 A114 2.07457 0.00013 0.00206 -0.00180 0.00026 2.07483 A115 2.10847 -0.00007 -0.00094 -0.00038 -0.00130 2.10718 A116 2.09431 0.00008 -0.00009 0.00053 0.00045 2.09476 A117 2.08038 -0.00001 0.00099 -0.00016 0.00084 2.08121 A118 2.10068 0.00005 -0.00063 0.00023 -0.00039 2.10028 A119 2.08575 0.00004 0.00024 0.00051 0.00075 2.08649 A120 2.09676 -0.00009 0.00037 -0.00072 -0.00036 2.09640 A121 2.09733 -0.00008 0.00007 -0.00037 -0.00029 2.09704 A122 2.08920 0.00004 -0.00021 0.00072 0.00051 2.08970 A123 2.09665 0.00004 0.00014 -0.00035 -0.00022 2.09644 A124 2.08306 0.00006 0.00020 0.00069 0.00091 2.08397 A125 2.10032 -0.00007 -0.00005 -0.00016 -0.00020 2.10012 A126 2.09974 0.00001 -0.00017 -0.00054 -0.00071 2.09902 D1 1.41980 0.00005 -0.01653 0.02013 0.00376 1.42356 D2 -2.90281 -0.00004 -0.01699 0.02257 0.00567 -2.89713 D3 -0.70860 0.00007 -0.01448 0.01969 0.00506 -0.70354 D4 -0.71884 -0.00029 -0.01757 0.02331 0.00574 -0.71309 D5 1.24174 -0.00037 -0.01804 0.02576 0.00766 1.24940 D6 -2.84724 -0.00026 -0.01552 0.02287 0.00704 -2.84020 D7 -2.63290 0.00055 -0.01871 0.02643 0.00763 -2.62526 D8 -0.67232 0.00046 -0.01917 0.02888 0.00955 -0.66277 D9 1.52189 0.00057 -0.01666 0.02600 0.00893 1.53082 D10 0.28872 -0.00018 0.02156 -0.03646 -0.01570 0.27302 D11 -3.06906 -0.00056 0.02635 -0.04353 -0.01765 -3.08671 D12 -2.25282 -0.00022 0.07225 -0.09777 -0.02655 -2.27936 D13 2.28901 0.00031 0.02044 -0.03169 -0.01139 2.27762 D14 -1.06878 -0.00008 0.02523 -0.03876 -0.01333 -1.08211 D15 -0.25253 0.00027 0.07113 -0.09300 -0.02223 -0.27477 D16 -1.86474 -0.00071 0.01804 -0.03560 -0.01787 -1.88262 D17 1.06066 -0.00109 0.02284 -0.04268 -0.01982 1.04084 D18 1.87690 -0.00075 0.06874 -0.09692 -0.02872 1.84818 D19 -1.55390 -0.00004 -0.06190 0.07566 0.01476 -1.53914 D20 1.53152 0.00002 -0.04942 0.06117 0.01273 1.54425 D21 2.54381 -0.00017 -0.06112 0.07002 0.00811 2.55192 D22 -0.65395 -0.00010 -0.04864 0.05552 0.00608 -0.64788 D23 0.34214 0.00015 -0.05589 0.06794 0.01187 0.35401 D24 -2.85563 0.00022 -0.04340 0.05345 0.00984 -2.84579 D25 -0.46110 -0.00051 0.03500 -0.04948 -0.01520 -0.47630 D26 2.78028 -0.00074 0.03329 -0.05235 -0.01975 2.76053 D27 1.80534 -0.00028 0.03508 -0.04432 -0.00852 1.79682 D28 -1.23646 -0.00051 0.03336 -0.04719 -0.01308 -1.24953 D29 -2.27962 -0.00069 0.03431 -0.05132 -0.01705 -2.29667 D30 0.96177 -0.00092 0.03260 -0.05420 -0.02161 0.94016 D31 -2.93896 0.00011 0.00074 0.00648 0.00736 -2.93160 D32 -0.92362 0.00017 0.00242 0.00443 0.00716 -0.91645 D33 1.25543 0.00018 -0.00185 0.00821 0.00679 1.26222 D34 1.25876 -0.00004 0.00294 0.00477 0.00756 1.26631 D35 -3.00908 0.00002 0.00461 0.00272 0.00736 -3.00173 D36 -0.83004 0.00003 0.00034 0.00650 0.00699 -0.82305 D37 -0.77714 0.00003 0.00368 0.00325 0.00682 -0.77033 D38 1.23820 0.00009 0.00535 0.00120 0.00662 1.24482 D39 -2.86594 0.00010 0.00108 0.00498 0.00625 -2.85969 D40 2.85077 0.00014 0.00803 -0.00899 -0.00126 2.84951 D41 0.78976 0.00008 0.00632 -0.00862 -0.00241 0.78735 D42 -1.31784 0.00011 0.00375 -0.00701 -0.00329 -1.32113 D43 0.77025 -0.00000 0.00719 -0.00877 -0.00164 0.76861 D44 -1.29077 -0.00005 0.00547 -0.00841 -0.00279 -1.29355 D45 2.88482 -0.00003 0.00290 -0.00680 -0.00367 2.88115 D46 -1.23504 0.00009 0.00629 -0.00723 -0.00119 -1.23623 D47 2.98713 0.00004 0.00458 -0.00687 -0.00233 2.98480 D48 0.87953 0.00006 0.00201 -0.00526 -0.00322 0.87632 D49 0.87521 -0.00006 0.01627 -0.02674 -0.01084 0.86437 D50 -2.98615 -0.00001 0.01532 -0.01696 -0.00233 -2.98847 D51 -1.11672 0.00032 0.01427 -0.01609 -0.00235 -1.11907 D52 3.00443 -0.00007 0.01250 -0.02216 -0.00958 2.99484 D53 -0.85693 -0.00003 0.01156 -0.01238 -0.00107 -0.85800 D54 1.01249 0.00031 0.01051 -0.01151 -0.00109 1.01140 D55 -1.24728 -0.00008 0.01491 -0.02510 -0.01027 -1.25755 D56 1.17455 -0.00004 0.01397 -0.01532 -0.00175 1.17280 D57 3.04397 0.00030 0.01291 -0.01445 -0.00177 3.04220 D58 -0.38021 0.00007 -0.02442 0.04255 0.01941 -0.36080 D59 -2.11070 0.00017 -0.03028 0.06791 0.03662 -2.07408 D60 2.69267 0.00001 -0.01761 0.04908 0.02741 2.72009 D61 -2.64757 -0.00002 -0.02562 0.03550 0.01195 -2.63562 D62 1.90513 0.00009 -0.03148 0.06085 0.02915 1.93428 D63 0.42532 -0.00007 -0.01882 0.04202 0.01995 0.44526 D64 1.55550 -0.00017 -0.02373 0.03839 0.01690 1.57239 D65 -0.17499 -0.00007 -0.02959 0.06374 0.03410 -0.14089 D66 -1.65481 -0.00023 -0.01693 0.04491 0.02490 -1.62991 D67 -0.42852 -0.00024 -0.01771 0.00091 -0.01693 -0.44545 D68 2.75287 -0.00017 -0.01690 0.00262 -0.01441 2.73846 D69 1.93101 0.00016 -0.01618 0.00977 -0.00616 1.92485 D70 -1.17080 0.00023 -0.01536 0.01148 -0.00363 -1.17443 D71 -2.25336 -0.00008 -0.01703 0.00103 -0.01613 -2.26949 D72 0.92803 -0.00000 -0.01622 0.00274 -0.01361 0.91441 D73 -1.22120 -0.00002 0.01626 -0.02481 -0.00786 -1.22906 D74 1.85083 -0.00008 0.01365 -0.02079 -0.00646 1.84436 D75 2.93419 -0.00037 0.01379 -0.02551 -0.01224 2.92195 D76 -0.27697 -0.00043 0.01118 -0.02149 -0.01084 -0.28781 D77 0.64297 -0.00025 0.01656 -0.02818 -0.01177 0.63120 D78 -2.56819 -0.00031 0.01395 -0.02416 -0.01037 -2.57856 D79 1.30372 -0.00014 -0.00891 0.03053 0.01990 1.32363 D80 -1.81063 -0.00002 -0.01070 0.02912 0.01661 -1.79402 D81 3.04798 -0.00026 -0.00468 0.00667 0.00196 3.04993 D82 -0.06638 -0.00014 -0.00648 0.00526 -0.00133 -0.06771 D83 -1.74912 -0.00004 -0.01724 0.02552 0.01015 -1.73898 D84 1.41970 0.00008 -0.01904 0.02411 0.00686 1.42656 D85 3.09366 -0.00002 0.01245 -0.01391 -0.00155 3.09211 D86 -0.05742 -0.00009 0.01225 -0.01393 -0.00176 -0.05917 D87 0.00951 -0.00010 -0.00029 0.00076 0.00047 0.00998 D88 -3.14157 -0.00018 -0.00049 0.00074 0.00027 -3.14130 D89 -3.08798 0.00010 -0.01096 0.01348 0.00241 -3.08556 D90 0.08538 0.00006 -0.00717 0.00538 -0.00188 0.08350 D91 -0.00033 0.00010 0.00103 -0.00063 0.00042 0.00010 D92 -3.11015 0.00006 0.00482 -0.00873 -0.00388 -3.11402 D93 -0.00985 0.00004 0.00022 -0.00121 -0.00101 -0.01086 D94 3.13179 0.00000 -0.00026 -0.00012 -0.00038 3.13142 D95 3.14119 0.00011 0.00042 -0.00118 -0.00080 3.14040 D96 -0.00034 0.00008 -0.00005 -0.00010 -0.00017 -0.00051 D97 -0.00856 -0.00003 -0.00170 0.00094 -0.00079 -0.00935 D98 -3.13249 -0.00003 0.00117 -0.00276 -0.00159 -3.13409 D99 3.10095 0.00000 -0.00546 0.00905 0.00354 3.10449 D100 -0.02298 0.00000 -0.00259 0.00535 0.00274 -0.02025 D101 0.00094 0.00003 -0.00089 0.00151 0.00064 0.00158 D102 3.13817 -0.00001 -0.00098 0.00147 0.00050 3.13867 D103 -3.14071 0.00007 -0.00041 0.00042 0.00001 -3.14071 D104 -0.00348 0.00002 -0.00051 0.00038 -0.00013 -0.00361 D105 0.00826 -0.00004 0.00163 -0.00137 0.00026 0.00852 D106 -3.12897 0.00001 0.00172 -0.00133 0.00040 -3.12857 D107 3.13212 -0.00004 -0.00125 0.00233 0.00106 3.13318 D108 -0.00511 0.00001 -0.00116 0.00237 0.00120 -0.00391 D109 -3.04169 0.00004 0.00005 -0.00129 -0.00115 -3.04284 D110 0.09272 -0.00003 0.00074 -0.00155 -0.00074 0.09198 D111 0.00048 0.00018 0.00142 0.00201 0.00344 0.00391 D112 3.13489 0.00011 0.00211 0.00175 0.00384 3.13873 D113 3.04997 0.00017 0.00101 0.00131 0.00243 3.05239 D114 -0.08201 -0.00012 -0.00245 0.00539 0.00304 -0.07896 D115 0.00612 -0.00013 -0.00092 -0.00110 -0.00204 0.00408 D116 -3.12586 -0.00042 -0.00438 0.00298 -0.00142 -3.12727 D117 -0.00309 -0.00009 -0.00042 -0.00177 -0.00217 -0.00526 D118 3.13979 -0.00008 -0.00131 -0.00015 -0.00146 3.13833 D119 -3.13761 -0.00002 -0.00110 -0.00151 -0.00257 -3.14018 D120 0.00527 -0.00001 -0.00199 0.00011 -0.00186 0.00341 D121 -0.01016 -0.00000 -0.00059 -0.00005 -0.00063 -0.01079 D122 -3.13689 -0.00008 -0.00227 0.00242 0.00015 -3.13674 D123 3.12187 0.00029 0.00281 -0.00411 -0.00125 3.12062 D124 -0.00486 0.00021 0.00113 -0.00164 -0.00048 -0.00533 D125 -0.00088 -0.00004 -0.00111 0.00060 -0.00052 -0.00140 D126 3.13898 0.00005 0.00020 0.00052 0.00071 3.13970 D127 3.13942 -0.00005 -0.00022 -0.00103 -0.00124 3.13818 D128 -0.00390 0.00004 0.00109 -0.00111 -0.00001 -0.00391 D129 0.00752 0.00009 0.00161 0.00031 0.00192 0.00943 D130 -3.13235 -0.00000 0.00030 0.00039 0.00068 -3.13166 D131 3.13408 0.00016 0.00331 -0.00219 0.00113 3.13521 D132 -0.00579 0.00007 0.00200 -0.00212 -0.00010 -0.00589 D133 -3.11007 0.00007 0.00208 0.00117 0.00315 -3.10692 D134 0.03215 0.00006 0.00145 0.00352 0.00488 0.03703 D135 -0.00846 -0.00000 0.00117 -0.00055 0.00062 -0.00784 D136 3.13377 -0.00002 0.00053 0.00180 0.00235 3.13612 D137 3.11604 -0.00005 -0.00101 -0.00200 -0.00311 3.11293 D138 -0.01246 -0.00004 -0.00236 -0.00139 -0.00384 -0.01630 D139 0.01309 0.00001 -0.00034 -0.00032 -0.00065 0.01244 D140 -3.11541 0.00002 -0.00169 0.00029 -0.00137 -3.11678 D141 -0.00015 0.00000 -0.00094 0.00103 0.00007 -0.00008 D142 -3.13967 0.00000 -0.00029 0.00066 0.00037 -3.13930 D143 3.14082 0.00002 -0.00031 -0.00128 -0.00163 3.13919 D144 0.00130 0.00002 0.00034 -0.00165 -0.00133 -0.00003 D145 -0.00916 -0.00001 -0.00072 0.00072 -0.00002 -0.00918 D146 -3.14022 0.00000 -0.00058 0.00048 -0.00010 -3.14032 D147 3.11931 -0.00002 0.00065 0.00010 0.00071 3.12002 D148 -0.01175 -0.00001 0.00078 -0.00013 0.00063 -0.01112 D149 0.00422 -0.00000 -0.00013 -0.00063 -0.00075 0.00347 D150 -3.14114 -0.00001 0.00131 -0.00105 0.00026 -3.14088 D151 -3.13946 -0.00000 -0.00078 -0.00027 -0.00105 -3.14051 D152 -0.00164 -0.00001 0.00066 -0.00069 -0.00004 -0.00167 D153 0.00043 0.00001 0.00096 -0.00024 0.00073 0.00116 D154 -3.13738 0.00001 -0.00048 0.00019 -0.00029 -3.13767 D155 3.13142 -0.00000 0.00082 0.00000 0.00081 3.13223 D156 -0.00639 0.00000 -0.00062 0.00042 -0.00020 -0.00660 D157 3.06691 0.00002 -0.00458 0.00728 0.00268 3.06959 D158 -0.09173 0.00001 -0.00476 0.00714 0.00237 -0.08937 D159 -0.00486 0.00008 -0.00198 0.00325 0.00127 -0.00360 D160 3.11968 0.00007 -0.00216 0.00311 0.00095 3.12063 D161 -3.06154 0.00002 0.00402 -0.00715 -0.00315 -3.06469 D162 0.08510 -0.00002 0.00354 -0.00507 -0.00155 0.08355 D163 0.01228 -0.00005 0.00137 -0.00313 -0.00175 0.01053 D164 -3.12427 -0.00009 0.00090 -0.00105 -0.00014 -3.12441 D165 -0.00489 -0.00005 0.00108 -0.00094 0.00015 -0.00475 D166 3.13504 -0.00003 0.00017 -0.00059 -0.00041 3.13462 D167 -3.12940 -0.00003 0.00127 -0.00080 0.00046 -3.12894 D168 0.01053 -0.00001 0.00036 -0.00045 -0.00010 0.01043 D169 -0.00991 -0.00001 0.00014 0.00068 0.00081 -0.00910 D170 3.13499 0.00001 -0.00129 0.00303 0.00174 3.13673 D171 3.12660 0.00003 0.00062 -0.00142 -0.00081 3.12579 D172 -0.01168 0.00005 -0.00081 0.00094 0.00012 -0.01156 D173 0.00734 -0.00001 0.00045 -0.00154 -0.00109 0.00625 D174 -3.14050 0.00001 0.00012 -0.00102 -0.00089 -3.14139 D175 -3.13259 -0.00004 0.00136 -0.00189 -0.00053 -3.13312 D176 0.00276 -0.00001 0.00103 -0.00136 -0.00033 0.00243 D177 0.00005 0.00005 -0.00105 0.00167 0.00061 0.00066 D178 -3.13529 0.00002 -0.00073 0.00114 0.00041 -3.13488 D179 3.13830 0.00002 0.00039 -0.00071 -0.00032 3.13798 D180 0.00296 -0.00000 0.00071 -0.00123 -0.00052 0.00244 D181 -3.08404 0.00019 -0.00218 -0.00274 -0.00528 -3.08932 D182 0.03928 0.00014 -0.00565 0.00010 -0.00582 0.03346 D183 0.02941 0.00007 -0.00058 -0.00130 -0.00188 0.02754 D184 -3.13045 0.00002 -0.00405 0.00154 -0.00242 -3.13286 D185 3.08835 -0.00014 0.00030 0.00383 0.00368 3.09203 D186 -0.04621 -0.00018 0.00251 0.00419 0.00631 -0.03990 D187 -0.02823 -0.00001 -0.00184 0.00257 0.00080 -0.02743 D188 3.12040 -0.00005 0.00036 0.00293 0.00343 3.12383 D189 -0.00752 -0.00008 0.00309 -0.00145 0.00161 -0.00591 D190 3.13124 -0.00005 -0.00252 0.00348 0.00099 3.13224 D191 -3.13114 -0.00002 0.00655 -0.00429 0.00213 -3.12901 D192 0.00762 0.00001 0.00094 0.00063 0.00151 0.00913 D193 0.00500 -0.00005 0.00178 -0.00112 0.00056 0.00557 D194 -3.13578 -0.00001 0.00202 -0.00032 0.00168 -3.13410 D195 3.13962 -0.00001 -0.00041 -0.00147 -0.00205 3.13757 D196 -0.00116 0.00002 -0.00017 -0.00067 -0.00093 -0.00209 D197 -0.01610 0.00002 -0.00317 0.00293 -0.00017 -0.01627 D198 3.13757 0.00002 -0.00261 0.00340 0.00083 3.13840 D199 3.12834 -0.00001 0.00248 -0.00202 0.00045 3.12879 D200 -0.00117 -0.00001 0.00304 -0.00156 0.00145 0.00028 D201 0.01731 0.00005 0.00073 -0.00166 -0.00090 0.01641 D202 -3.13636 0.00004 0.00018 -0.00212 -0.00189 -3.13825 D203 -3.12510 0.00001 0.00049 -0.00245 -0.00202 -3.12712 D204 0.00442 0.00000 -0.00007 -0.00292 -0.00302 0.00140 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.141535 0.001800 NO RMS Displacement 0.032907 0.001200 NO Predicted change in Energy=-1.377017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.419434 0.227451 -1.150987 2 6 0 -0.736345 0.718020 -2.812102 3 1 0 -0.687838 -0.220265 -3.374322 4 1 0 -1.502584 1.331420 -3.298496 5 6 0 0.630806 1.414172 -2.876731 6 1 0 0.746591 1.807036 -3.893446 7 1 0 0.670188 2.283895 -2.213248 8 6 0 1.822588 0.493377 -2.584208 9 1 0 2.751064 0.959161 -2.931025 10 1 0 1.701795 -0.449576 -3.128754 11 15 0 2.007388 0.103345 -0.776663 12 46 0 0.040510 -0.646857 0.389591 13 6 0 -2.688246 -0.967163 -1.702494 14 6 0 -3.995564 -0.597513 -2.036434 15 6 0 -2.287855 -2.303581 -1.855777 16 6 0 -4.894232 -1.556429 -2.506523 17 1 0 -4.315834 0.432176 -1.922331 18 6 0 -3.184050 -3.255676 -2.336683 19 1 0 -1.279559 -2.593195 -1.571237 20 6 0 -4.491570 -2.883315 -2.658149 21 1 0 -5.909881 -1.264199 -2.754723 22 1 0 -2.867283 -4.288413 -2.445261 23 1 0 -5.194930 -3.626517 -3.021636 24 6 0 -2.326264 1.699580 -0.564454 25 6 0 -1.964441 2.988656 -0.982184 26 6 0 -3.329955 1.552773 0.408399 27 6 0 -2.588741 4.110694 -0.436324 28 1 0 -1.192163 3.128288 -1.728471 29 6 0 -3.955952 2.676433 0.942447 30 1 0 -3.613397 0.566385 0.752971 31 6 0 -3.585056 3.956785 0.527601 32 1 0 -2.295900 5.102429 -0.767426 33 1 0 -4.726002 2.545953 1.696288 34 1 0 -4.069748 4.830215 0.953757 35 6 0 3.615202 -0.755791 -0.697143 36 6 0 4.146267 -1.441430 -1.797616 37 6 0 4.314029 -0.769307 0.521325 38 6 0 5.359896 -2.121861 -1.687087 39 1 0 3.623184 -1.450044 -2.747258 40 6 0 5.526939 -1.445017 0.624558 41 1 0 3.901182 -0.262228 1.383822 42 6 0 6.052917 -2.123137 -0.477303 43 1 0 5.761874 -2.647692 -2.548116 44 1 0 6.057514 -1.449578 1.571709 45 1 0 6.997627 -2.652187 -0.391855 46 6 0 2.367860 1.775713 -0.109319 47 6 0 3.586347 2.424945 -0.359535 48 6 0 1.365670 2.451383 0.600782 49 6 0 3.792812 3.727584 0.090225 50 1 0 4.375849 1.903304 -0.891498 51 6 0 1.571461 3.758561 1.043017 52 1 0 0.427555 1.946485 0.810239 53 6 0 2.784483 4.397314 0.788699 54 1 0 4.740709 4.221124 -0.101547 55 1 0 0.784273 4.270630 1.587852 56 1 0 2.948841 5.412521 1.137547 57 6 0 -1.562985 -0.914470 1.626193 58 6 0 -2.529397 -1.915430 1.509589 59 6 0 -1.686101 0.027098 2.656645 60 6 0 -3.620222 -1.956566 2.387333 61 1 0 -2.457754 -2.663569 0.727697 62 6 0 -2.772743 -0.012042 3.533113 63 1 0 -0.936328 0.804130 2.775273 64 6 0 -3.750530 -1.000162 3.394845 65 1 0 -4.368430 -2.738120 2.276765 66 1 0 -2.855681 0.730656 4.322411 67 1 0 -4.598388 -1.030469 4.073834 68 35 0 1.450815 -1.802041 2.103023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137081 0.0703494 0.0639696 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5598.3175218400 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5598.0941313513 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25116 LenP2D= 76775. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.73D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999906 0.013353 0.000653 -0.002908 Ang= 1.57 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36104974 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25116 LenP2D= 76775. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000372325 0.000654229 -0.001396792 2 6 0.000074952 0.000443578 0.000006580 3 1 0.000103648 -0.000037206 0.000249495 4 1 0.000119742 -0.000240552 -0.000170486 5 6 0.000020328 0.000237841 0.000222939 6 1 -0.000125959 -0.000034213 0.000119345 7 1 0.000085974 -0.000096849 -0.000145232 8 6 -0.000814398 0.000111714 0.000044845 9 1 0.000263977 -0.000162272 -0.000024468 10 1 -0.000140746 0.000089732 -0.000104054 11 15 0.000041103 -0.000149590 0.000292898 12 46 -0.001542022 -0.001503667 0.002110420 13 6 0.000066173 -0.001003436 -0.000095848 14 6 -0.000056680 0.000038310 0.000134850 15 6 0.000360649 0.000150607 -0.000120681 16 6 -0.000102291 0.000199239 0.000016434 17 1 -0.000058265 0.000179834 -0.000354519 18 6 0.000030887 0.000131550 -0.000037964 19 1 -0.000063187 -0.000065708 -0.000294939 20 6 -0.000100609 -0.000171191 -0.000005221 21 1 0.000158190 0.000060103 0.000018896 22 1 0.000006202 0.000017972 -0.000031765 23 1 -0.000099242 0.000029384 -0.000043107 24 6 0.000363719 0.000033306 -0.000110730 25 6 0.000033764 0.000015635 -0.000434567 26 6 -0.000256564 -0.000349554 0.000195969 27 6 -0.000075578 -0.000152663 0.000202139 28 1 -0.000112140 0.000245560 0.000023363 29 6 0.000197637 -0.000052359 -0.000252237 30 1 0.000335916 -0.000219966 0.000299868 31 6 0.000091023 0.000196519 -0.000065641 32 1 -0.000042111 -0.000017160 0.000012020 33 1 -0.000004124 0.000000557 0.000065758 34 1 -0.000017066 -0.000129556 0.000053941 35 6 0.000084049 0.000262320 -0.000221129 36 6 -0.000201132 -0.000126435 -0.000048322 37 6 -0.000032065 -0.000193646 0.000254626 38 6 0.000170840 0.000056350 0.000121910 39 1 0.000036918 -0.000140677 0.000228284 40 6 -0.000235454 -0.000235307 0.000226593 41 1 0.000201850 0.000121882 -0.000189092 42 6 -0.000161731 0.000005682 -0.000268028 43 1 0.000030888 0.000052090 -0.000055117 44 1 0.000021147 0.000018435 0.000040414 45 1 0.000156367 0.000081695 -0.000038966 46 6 -0.000210267 0.000064023 0.000260194 47 6 0.000395574 -0.000216956 -0.000161457 48 6 0.000304702 0.000138866 0.000045318 49 6 0.000009115 -0.000061182 -0.000080517 50 1 0.000003310 -0.000054189 0.000121204 51 6 0.000340964 -0.000024016 0.000001895 52 1 0.000023800 0.000159477 0.000027628 53 6 -0.000255300 0.000239159 -0.000018407 54 1 -0.000148195 0.000023594 0.000075298 55 1 0.000008998 -0.000006255 -0.000011120 56 1 -0.000027727 -0.000014415 0.000012565 57 6 -0.000927714 0.000638060 0.000578376 58 6 0.000654510 -0.000151640 -0.000053232 59 6 0.000698076 0.000265886 -0.000449193 60 6 -0.000183438 0.000225670 0.000576402 61 1 -0.000212013 0.000129475 -0.000197060 62 6 -0.000224594 -0.000146764 0.000298443 63 1 0.000085621 -0.000263635 -0.000243590 64 6 -0.000024211 -0.000043008 -0.000195565 65 1 -0.000203513 0.000193540 -0.000076794 66 1 -0.000060023 0.000039622 -0.000092858 67 1 -0.000060673 0.000012046 0.000190965 68 35 0.000826094 0.000500522 -0.001041180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110420 RMS 0.000337659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552772 RMS 0.000250855 Search for a local minimum. Step number 20 out of a maximum of 408 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 17 18 19 20 DE= -1.50D-04 DEPred=-1.38D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.9329D+00 3.8869D-01 Trust test= 1.09D+00 RLast= 1.30D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00251 0.00331 0.00479 0.00613 Eigenvalues --- 0.00673 0.00720 0.01036 0.01188 0.01378 Eigenvalues --- 0.01477 0.01555 0.01666 0.01731 0.01770 Eigenvalues --- 0.01918 0.02013 0.02025 0.02050 0.02056 Eigenvalues --- 0.02065 0.02076 0.02082 0.02085 0.02088 Eigenvalues --- 0.02089 0.02095 0.02104 0.02104 0.02113 Eigenvalues --- 0.02120 0.02121 0.02125 0.02127 0.02133 Eigenvalues --- 0.02134 0.02137 0.02138 0.02140 0.02143 Eigenvalues --- 0.02144 0.02145 0.02149 0.02151 0.02153 Eigenvalues --- 0.02160 0.02165 0.02169 0.02172 0.02178 Eigenvalues --- 0.02186 0.02204 0.02251 0.02374 0.02711 Eigenvalues --- 0.02806 0.02938 0.03406 0.03849 0.04261 Eigenvalues --- 0.04517 0.04655 0.04941 0.05514 0.06232 Eigenvalues --- 0.07039 0.07431 0.07912 0.08332 0.08521 Eigenvalues --- 0.08751 0.09345 0.09641 0.10583 0.10989 Eigenvalues --- 0.12486 0.12815 0.13901 0.14539 0.15084 Eigenvalues --- 0.15722 0.15926 0.15959 0.15978 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16028 0.16043 0.16064 0.16118 0.16349 Eigenvalues --- 0.16797 0.17679 0.19002 0.20041 0.21332 Eigenvalues --- 0.21836 0.21931 0.21997 0.21999 0.22001 Eigenvalues --- 0.22002 0.22016 0.22027 0.22029 0.22052 Eigenvalues --- 0.22097 0.22757 0.23370 0.23458 0.23523 Eigenvalues --- 0.23555 0.23696 0.23971 0.24311 0.24358 Eigenvalues --- 0.26925 0.27001 0.27149 0.27819 0.31539 Eigenvalues --- 0.32977 0.33462 0.33915 0.33998 0.34110 Eigenvalues --- 0.34242 0.34334 0.34523 0.34825 0.35011 Eigenvalues --- 0.35040 0.35068 0.35095 0.35127 0.35185 Eigenvalues --- 0.35229 0.35254 0.35266 0.35267 0.35278 Eigenvalues --- 0.35289 0.35340 0.35418 0.35466 0.35488 Eigenvalues --- 0.35564 0.35773 0.35880 0.36014 0.36358 Eigenvalues --- 0.36630 0.37104 0.38976 0.40954 0.41560 Eigenvalues --- 0.41645 0.41655 0.41756 0.41804 0.41858 Eigenvalues --- 0.41923 0.42115 0.43092 0.44713 0.45045 Eigenvalues --- 0.45183 0.45269 0.45398 0.45544 0.45669 Eigenvalues --- 0.45736 0.45833 0.45986 0.46081 0.46214 Eigenvalues --- 0.46271 0.46361 0.46378 0.46597 0.46600 Eigenvalues --- 0.46787 0.46919 0.51564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.30345669D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.77026 -0.50159 0.57918 0.44093 -2.00000 RFO-DIIS coefs: 1.52871 0.15099 0.10095 -0.15133 0.08190 Iteration 1 RMS(Cart)= 0.07468441 RMS(Int)= 0.00114310 Iteration 2 RMS(Cart)= 0.00159178 RMS(Int)= 0.00008430 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00008429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51843 0.00050 0.00207 -0.00011 0.00197 3.52040 R2 4.33783 -0.00070 -0.00532 -0.00478 -0.01007 4.32776 R3 3.45419 0.00006 0.00276 -0.00247 0.00028 3.45448 R4 3.45025 -0.00014 -0.00115 -0.00024 -0.00139 3.44886 R5 2.06908 0.00019 0.00063 -0.00015 0.00048 2.06955 R6 2.07006 -0.00014 0.00009 -0.00024 -0.00015 2.06991 R7 2.90176 0.00068 -0.00008 0.00041 0.00028 2.90205 R8 2.07135 0.00010 0.00010 0.00003 0.00013 2.07148 R9 2.06852 0.00002 -0.00033 0.00092 0.00059 2.06911 R10 2.89922 0.00061 0.00158 0.00268 0.00425 2.90347 R11 2.06949 -0.00030 -0.00065 0.00012 -0.00053 2.06896 R12 2.07033 -0.00017 0.00010 -0.00018 -0.00009 2.07025 R13 3.51179 -0.00008 -0.00180 0.00249 0.00067 3.51246 R14 4.54775 -0.00022 -0.00177 -0.00280 -0.00455 4.54320 R15 3.44817 0.00000 -0.00169 0.00199 0.00031 3.44848 R16 3.47016 -0.00007 -0.00131 0.00064 -0.00067 3.46948 R17 3.85985 -0.00068 -0.00267 0.00366 0.00099 3.86085 R18 4.72781 -0.00016 -0.00058 0.00339 0.00280 4.73062 R19 2.64375 -0.00009 -0.00044 0.00107 0.00062 2.64438 R20 2.65224 -0.00042 -0.00083 0.00029 -0.00055 2.65168 R21 2.63758 -0.00013 0.00021 -0.00060 -0.00038 2.63720 R22 2.04916 0.00025 -0.00007 0.00041 0.00034 2.04950 R23 2.63271 -0.00013 -0.00054 0.00078 0.00024 2.63294 R24 2.05407 0.00013 0.00047 -0.00024 0.00023 2.05431 R25 2.63598 0.00016 -0.00003 0.00071 0.00068 2.63666 R26 2.05150 0.00017 0.00039 -0.00013 0.00025 2.05175 R27 2.63994 -0.00004 0.00010 -0.00052 -0.00041 2.63953 R28 2.05162 -0.00003 -0.00004 -0.00002 -0.00006 2.05156 R29 2.05206 -0.00011 -0.00029 0.00015 -0.00015 2.05191 R30 2.65043 0.00004 -0.00047 0.00041 -0.00006 2.65037 R31 2.65598 -0.00014 0.00040 -0.00081 -0.00042 2.65557 R32 2.63662 -0.00014 -0.00008 -0.00030 -0.00038 2.63624 R33 2.04654 0.00013 0.00052 0.00061 0.00113 2.04768 R34 2.63187 0.00006 0.00031 0.00001 0.00032 2.63220 R35 2.04582 0.00025 0.00018 0.00057 0.00074 2.04657 R36 2.63580 0.00022 0.00016 0.00030 0.00047 2.63627 R37 2.05183 0.00000 0.00005 -0.00001 0.00004 2.05187 R38 2.63816 0.00011 0.00044 -0.00056 -0.00011 2.63804 R39 2.05127 -0.00005 -0.00015 -0.00007 -0.00022 2.05105 R40 2.05226 -0.00014 -0.00035 0.00016 -0.00019 2.05207 R41 2.64776 0.00025 0.00047 0.00025 0.00073 2.64848 R42 2.65451 -0.00006 -0.00078 0.00069 -0.00010 2.65441 R43 2.63757 -0.00014 -0.00065 0.00029 -0.00036 2.63721 R44 2.04886 0.00019 0.00070 -0.00044 0.00026 2.04912 R45 2.63099 0.00017 0.00052 -0.00013 0.00039 2.63139 R46 2.04534 0.00027 0.00077 -0.00054 0.00023 2.04557 R47 2.63470 0.00010 0.00064 -0.00033 0.00031 2.63501 R48 2.05229 -0.00008 -0.00020 0.00006 -0.00014 2.05215 R49 2.63926 -0.00029 -0.00081 0.00023 -0.00058 2.63868 R50 2.05157 -0.00005 -0.00015 0.00008 -0.00007 2.05150 R51 2.05248 -0.00018 -0.00040 0.00017 -0.00023 2.05225 R52 2.65156 -0.00040 -0.00099 0.00036 -0.00063 2.65094 R53 2.64909 0.00036 0.00019 0.00044 0.00063 2.64973 R54 2.63329 0.00006 0.00009 0.00025 0.00033 2.63362 R55 2.05138 0.00010 0.00046 -0.00053 -0.00007 2.05132 R56 2.63658 0.00010 0.00058 -0.00068 -0.00011 2.63647 R57 2.05177 -0.00005 -0.00030 0.00022 -0.00008 2.05169 R58 2.64098 0.00009 0.00032 -0.00061 -0.00029 2.64069 R59 2.05178 0.00016 0.00036 -0.00012 0.00024 2.05202 R60 2.63487 0.00038 0.00066 0.00013 0.00079 2.63566 R61 2.05166 0.00001 -0.00001 0.00008 0.00007 2.05173 R62 2.05221 -0.00001 -0.00006 0.00002 -0.00004 2.05217 R63 2.63850 -0.00005 -0.00063 0.00083 0.00019 2.63869 R64 2.64800 0.00041 0.00232 -0.00121 0.00110 2.64911 R65 2.64698 -0.00063 -0.00057 0.00024 -0.00033 2.64666 R66 2.04946 -0.00025 -0.00074 0.00017 -0.00057 2.04889 R67 2.63921 -0.00041 -0.00157 0.00042 -0.00116 2.63805 R68 2.05278 -0.00019 -0.00032 0.00017 -0.00015 2.05263 R69 2.63667 -0.00011 -0.00071 0.00024 -0.00047 2.63620 R70 2.05526 -0.00029 -0.00068 0.00028 -0.00040 2.05486 R71 2.63992 -0.00016 0.00061 -0.00073 -0.00011 2.63981 R72 2.05404 0.00010 0.00036 -0.00023 0.00013 2.05418 R73 2.05347 -0.00017 -0.00047 0.00016 -0.00030 2.05317 A1 2.05532 -0.00041 -0.00578 0.00497 -0.00043 2.05489 A2 1.72914 0.00046 -0.00276 0.00348 0.00061 1.72974 A3 1.83008 0.00064 0.00828 -0.00609 0.00209 1.83217 A4 1.97692 0.00014 0.00720 -0.00778 -0.00065 1.97626 A5 1.99039 -0.00001 -0.00324 0.00206 -0.00134 1.98906 A6 1.85367 -0.00081 -0.00345 0.00357 0.00013 1.85380 A7 1.82201 0.00009 -0.00282 0.00199 -0.00095 1.82107 A8 1.86195 -0.00033 -0.00094 -0.00031 -0.00146 1.86049 A9 2.07562 0.00016 0.00500 -0.00459 0.00097 2.07659 A10 1.85756 -0.00005 -0.00210 0.00342 0.00141 1.85897 A11 1.90440 -0.00019 -0.00046 0.00008 -0.00052 1.90388 A12 1.92861 0.00028 0.00040 0.00034 0.00058 1.92919 A13 1.87086 0.00011 -0.00025 -0.00082 -0.00123 1.86963 A14 1.94629 -0.00012 -0.00162 -0.00022 -0.00190 1.94439 A15 1.99489 0.00004 0.00420 -0.00164 0.00291 1.99781 A16 1.84798 0.00007 0.00221 -0.00190 0.00037 1.84835 A17 1.88590 -0.00013 -0.00219 0.00105 -0.00129 1.88461 A18 1.91065 0.00004 -0.00244 0.00342 0.00091 1.91156 A19 1.92085 0.00020 -0.00262 0.00207 -0.00071 1.92014 A20 1.91362 -0.00000 0.00172 -0.00181 -0.00015 1.91347 A21 1.96998 -0.00025 -0.00217 0.00321 0.00145 1.97143 A22 1.87773 -0.00008 0.00000 -0.00060 -0.00054 1.87720 A23 1.88913 0.00010 0.00402 -0.00307 0.00077 1.88991 A24 1.88996 0.00003 -0.00084 -0.00001 -0.00091 1.88905 A25 2.04375 0.00002 -0.00680 0.00138 -0.00502 2.03873 A26 1.80167 0.00020 0.00356 0.00055 0.00408 1.80576 A27 1.75367 -0.00033 -0.00249 0.00008 -0.00260 1.75107 A28 2.15587 -0.00023 -0.00488 0.00661 0.00171 2.15758 A29 1.84234 0.00007 0.01196 -0.01210 -0.00023 1.84211 A30 1.81315 0.00024 -0.00042 0.00197 0.00161 1.81477 A31 1.64670 0.00055 0.00212 0.00891 0.01164 1.65834 A32 1.52771 -0.00056 0.00039 -0.01415 -0.01420 1.51351 A33 3.03221 -0.00075 -0.00900 -0.00890 -0.01806 3.01415 A34 2.92139 0.00014 0.00048 -0.00697 -0.00655 2.91484 A35 1.58591 0.00008 0.00370 0.00434 0.00773 1.59365 A36 1.53820 0.00003 -0.00409 0.00099 -0.00344 1.53476 A37 2.15075 -0.00105 0.00017 -0.00362 -0.00340 2.14735 A38 2.04569 0.00077 -0.00036 0.00251 0.00220 2.04788 A39 2.08530 0.00028 0.00036 0.00015 0.00053 2.08584 A40 2.09500 -0.00003 -0.00012 0.00004 -0.00010 2.09491 A41 2.09645 -0.00017 -0.00001 -0.00006 -0.00007 2.09638 A42 2.09169 0.00020 0.00013 0.00002 0.00016 2.09185 A43 2.10009 -0.00015 -0.00000 -0.00042 -0.00044 2.09965 A44 2.08260 -0.00000 0.00034 -0.00167 -0.00131 2.08128 A45 2.10017 0.00015 -0.00046 0.00215 0.00170 2.10187 A46 2.09934 -0.00020 -0.00019 -0.00029 -0.00048 2.09886 A47 2.08798 0.00011 -0.00010 0.00056 0.00046 2.08844 A48 2.09587 0.00010 0.00029 -0.00028 0.00002 2.09588 A49 2.09365 0.00003 0.00007 0.00003 0.00009 2.09374 A50 2.09084 -0.00002 0.00021 -0.00021 0.00000 2.09084 A51 2.09858 -0.00001 -0.00029 0.00020 -0.00009 2.09849 A52 2.09291 0.00007 -0.00009 0.00048 0.00040 2.09331 A53 2.09491 -0.00000 0.00058 -0.00078 -0.00020 2.09472 A54 2.09536 -0.00007 -0.00050 0.00030 -0.00020 2.09516 A55 2.11444 0.00136 0.00457 -0.00922 -0.00462 2.10982 A56 2.08614 -0.00155 -0.00514 0.00791 0.00281 2.08895 A57 2.07875 0.00020 0.00036 0.00060 0.00097 2.07971 A58 2.10270 -0.00020 -0.00047 0.00020 -0.00028 2.10242 A59 2.10332 0.00034 0.00141 -0.00199 -0.00057 2.10274 A60 2.07715 -0.00014 -0.00094 0.00179 0.00086 2.07800 A61 2.09685 0.00005 0.00009 -0.00084 -0.00075 2.09610 A62 2.09722 -0.00013 0.00066 0.00020 0.00089 2.09811 A63 2.08906 0.00009 -0.00074 0.00060 -0.00012 2.08894 A64 2.09584 0.00010 0.00054 -0.00086 -0.00031 2.09553 A65 2.08812 -0.00009 -0.00067 0.00079 0.00012 2.08824 A66 2.09923 -0.00001 0.00013 0.00007 0.00020 2.09942 A67 2.10201 -0.00017 -0.00045 0.00050 0.00005 2.10206 A68 2.08080 0.00007 0.00017 -0.00045 -0.00027 2.08052 A69 2.10027 0.00010 0.00030 -0.00010 0.00021 2.10048 A70 2.09016 0.00003 -0.00009 0.00042 0.00033 2.09049 A71 2.09582 0.00003 0.00021 -0.00032 -0.00011 2.09572 A72 2.09720 -0.00005 -0.00012 -0.00010 -0.00023 2.09697 A73 2.12957 0.00017 0.00059 -0.00026 0.00035 2.12992 A74 2.07224 -0.00005 -0.00088 0.00114 0.00028 2.07252 A75 2.08061 -0.00013 0.00030 -0.00095 -0.00064 2.07997 A76 2.10126 -0.00001 -0.00025 0.00051 0.00025 2.10151 A77 2.10477 0.00019 0.00001 0.00042 0.00044 2.10521 A78 2.07715 -0.00018 0.00024 -0.00094 -0.00069 2.07646 A79 2.09716 0.00007 -0.00002 0.00036 0.00033 2.09749 A80 2.09088 -0.00017 -0.00009 -0.00039 -0.00047 2.09041 A81 2.09508 0.00009 0.00010 0.00002 0.00012 2.09520 A82 2.09598 0.00007 -0.00010 0.00021 0.00012 2.09609 A83 2.08874 -0.00006 0.00044 -0.00030 0.00014 2.08888 A84 2.09846 -0.00001 -0.00035 0.00009 -0.00025 2.09821 A85 2.10045 0.00000 -0.00024 0.00033 0.00009 2.10054 A86 2.08574 -0.00000 -0.00024 -0.00009 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0.00066 0.00004 0.00005 0.00152 0.00157 0.00223 D178 -3.13488 0.00002 -0.00024 0.00164 0.00141 -3.13347 D179 3.13798 0.00003 0.00124 -0.00157 -0.00034 3.13764 D180 0.00244 0.00000 0.00095 -0.00144 -0.00050 0.00194 D181 -3.08932 0.00027 0.00571 0.00283 0.00839 -3.08094 D182 0.03346 0.00016 0.00476 0.00358 0.00823 0.04169 D183 0.02754 0.00010 0.00556 -0.00419 0.00137 0.02891 D184 -3.13286 0.00000 0.00461 -0.00344 0.00122 -3.13165 D185 3.09203 -0.00015 -0.00266 -0.00111 -0.00395 3.08808 D186 -0.03990 -0.00028 -0.00783 0.00125 -0.00674 -0.04664 D187 -0.02743 0.00002 -0.00303 0.00516 0.00215 -0.02527 D188 3.12383 -0.00011 -0.00819 0.00752 -0.00063 3.12319 D189 -0.00591 -0.00015 -0.00365 0.00066 -0.00299 -0.00890 D190 3.13224 -0.00008 -0.00372 0.00321 -0.00049 3.13174 D191 -3.12901 -0.00005 -0.00268 -0.00013 -0.00286 -3.13187 D192 0.00913 0.00002 -0.00275 0.00242 -0.00036 0.00877 D193 0.00557 -0.00011 -0.00147 -0.00258 -0.00410 0.00147 D194 -3.13410 -0.00007 -0.00215 0.00035 -0.00180 -3.13590 D195 3.13757 0.00003 0.00366 -0.00491 -0.00132 3.13625 D196 -0.00209 0.00006 0.00299 -0.00197 0.00097 -0.00112 D197 -0.01627 0.00006 -0.00101 0.00200 0.00102 -0.01525 D198 3.13840 0.00004 -0.00260 0.00328 0.00069 3.13909 D199 3.12879 -0.00001 -0.00093 -0.00056 -0.00150 3.12730 D200 0.00028 -0.00003 -0.00252 0.00071 -0.00182 -0.00154 D201 0.01641 0.00007 0.00353 -0.00104 0.00249 0.01890 D202 -3.13825 0.00009 0.00511 -0.00232 0.00281 -3.13544 D203 -3.12712 0.00003 0.00420 -0.00399 0.00018 -3.12693 D204 0.00140 0.00005 0.00579 -0.00526 0.00051 0.00191 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.315723 0.001800 NO RMS Displacement 0.074586 0.001200 NO Predicted change in Energy=-3.480680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.423705 0.143788 -1.162154 2 6 0 -0.742381 0.564882 -2.844099 3 1 0 -0.690471 -0.397388 -3.364403 4 1 0 -1.511801 1.153851 -3.354881 5 6 0 0.622442 1.262222 -2.940753 6 1 0 0.737071 1.605138 -3.975584 7 1 0 0.655285 2.163934 -2.320512 8 6 0 1.821758 0.363021 -2.603473 9 1 0 2.745841 0.814314 -2.979097 10 1 0 1.703986 -0.608058 -3.096745 11 15 0 2.016462 0.068572 -0.778588 12 46 0 0.047232 -0.598946 0.428281 13 6 0 -2.650964 -1.118288 -1.654796 14 6 0 -3.941330 -0.798033 -2.091319 15 6 0 -2.229700 -2.456722 -1.666319 16 6 0 -4.803284 -1.807276 -2.522604 17 1 0 -4.277329 0.233140 -2.085898 18 6 0 -3.089404 -3.460513 -2.107434 19 1 0 -1.235922 -2.703940 -1.301549 20 6 0 -4.380012 -3.136752 -2.532288 21 1 0 -5.806423 -1.553059 -2.851117 22 1 0 -2.758005 -4.494329 -2.104735 23 1 0 -5.054905 -3.919287 -2.865721 24 6 0 -2.379455 1.614804 -0.658670 25 6 0 -2.007340 2.896892 -1.088584 26 6 0 -3.425155 1.480876 0.270492 27 6 0 -2.668659 4.025227 -0.603147 28 1 0 -1.198080 3.025491 -1.797606 29 6 0 -4.087376 2.610892 0.744512 30 1 0 -3.714804 0.500262 0.627395 31 6 0 -3.710332 3.884201 0.314024 32 1 0 -2.369154 5.011582 -0.944278 33 1 0 -4.890008 2.490996 1.465232 34 1 0 -4.223743 4.762517 0.693717 35 6 0 3.618295 -0.797055 -0.656453 36 6 0 4.152844 -1.526224 -1.727348 37 6 0 4.308986 -0.770562 0.566372 38 6 0 5.361738 -2.208517 -1.583783 39 1 0 3.636214 -1.567680 -2.679810 40 6 0 5.517272 -1.449122 0.702640 41 1 0 3.892186 -0.231617 1.407536 42 6 0 6.046977 -2.169234 -0.370018 43 1 0 5.766417 -2.767852 -2.422038 44 1 0 6.041040 -1.422104 1.653157 45 1 0 6.987793 -2.700180 -0.258820 46 6 0 2.388992 1.773389 -0.207965 47 6 0 3.623379 2.387938 -0.465859 48 6 0 1.379728 2.507006 0.431793 49 6 0 3.840303 3.712439 -0.090475 50 1 0 4.416909 1.823294 -0.945250 51 6 0 1.595788 3.835645 0.798555 52 1 0 0.427870 2.030801 0.646171 53 6 0 2.826196 4.439015 0.539110 54 1 0 4.800996 4.178831 -0.287175 55 1 0 0.803788 4.391910 1.290604 56 1 0 2.998985 5.470759 0.830582 57 6 0 -1.564310 -0.764005 1.673203 58 6 0 -2.534925 -1.767235 1.638744 59 6 0 -1.692690 0.265747 2.615700 60 6 0 -3.633723 -1.725277 2.506167 61 1 0 -2.461143 -2.583183 0.928584 62 6 0 -2.784765 0.307291 3.484294 63 1 0 -0.941072 1.047817 2.672931 64 6 0 -3.767217 -0.683998 3.424858 65 1 0 -4.384439 -2.510496 2.458649 66 1 0 -2.869571 1.116786 4.204813 67 1 0 -4.620979 -0.650593 4.096003 68 35 0 1.435983 -1.631474 2.237132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1140558 0.0700048 0.0640985 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5598.6684529789 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5598.4447469124 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25125 LenP2D= 76796. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.74D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999465 0.032479 0.002528 -0.003013 Ang= 3.75 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36133404 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25125 LenP2D= 76796. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030727 0.000698945 -0.000833494 2 6 0.000146195 0.000075477 0.000036116 3 1 0.000044774 0.000110927 0.000204543 4 1 -0.000069266 -0.000072701 0.000024398 5 6 -0.000274134 0.000035709 -0.000099669 6 1 -0.000205328 -0.000008983 -0.000003742 7 1 -0.000043151 -0.000121956 -0.000008757 8 6 -0.000015660 0.000114898 0.000079599 9 1 0.000052595 0.000004211 -0.000086741 10 1 0.000076893 0.000094586 -0.000013765 11 15 0.000452665 0.000115180 0.000469935 12 46 -0.001260540 -0.002240775 0.001074972 13 6 -0.000255845 -0.000899186 -0.000194605 14 6 -0.000004593 0.000149679 0.000131442 15 6 0.000282538 0.000142087 -0.000363233 16 6 0.000007116 0.000158841 0.000038712 17 1 -0.000143683 0.000260530 -0.000404345 18 6 0.000130062 0.000044096 -0.000057005 19 1 -0.000086372 -0.000024837 0.000109316 20 6 -0.000177429 -0.000103904 0.000006737 21 1 0.000071714 0.000020213 0.000009159 22 1 -0.000007971 0.000008332 -0.000005185 23 1 -0.000038255 0.000008858 -0.000026049 24 6 0.000447897 -0.000001728 -0.000177075 25 6 -0.000020040 0.000023739 -0.000065393 26 6 -0.000089152 0.000132076 0.000504605 27 6 -0.000041758 -0.000038475 0.000135072 28 1 0.000024407 0.000163734 -0.000038100 29 6 0.000115311 -0.000013590 -0.000026479 30 1 0.000171285 -0.000137759 0.000179758 31 6 -0.000016256 0.000041912 -0.000092287 32 1 -0.000030387 -0.000010269 -0.000010213 33 1 0.000012814 0.000011385 0.000025598 34 1 0.000013295 -0.000056023 0.000041199 35 6 0.000165260 0.000164549 0.000287299 36 6 -0.000040995 0.000003989 0.000038902 37 6 -0.000001188 -0.000011672 -0.000062161 38 6 0.000029131 -0.000031015 -0.000004324 39 1 -0.000025950 -0.000039239 0.000106031 40 6 -0.000124726 -0.000066255 0.000134913 41 1 0.000064793 0.000063169 -0.000080630 42 6 -0.000060054 -0.000047017 -0.000092623 43 1 0.000034328 0.000040223 0.000000804 44 1 0.000014950 0.000014012 0.000019947 45 1 0.000072394 0.000048796 -0.000017996 46 6 0.000045411 0.000128871 0.000080618 47 6 0.000320123 -0.000224044 -0.000201251 48 6 0.000149325 0.000164401 -0.000025880 49 6 0.000020889 0.000050833 -0.000018009 50 1 -0.000047035 -0.000074521 0.000107887 51 6 0.000090920 -0.000036068 0.000070629 52 1 -0.000142904 0.000126033 -0.000239614 53 6 -0.000097999 0.000137965 -0.000047595 54 1 -0.000069268 -0.000023809 0.000052800 55 1 0.000016282 0.000004443 -0.000007079 56 1 -0.000004820 -0.000010799 0.000001572 57 6 -0.000297008 0.000682835 -0.000107062 58 6 0.000401737 -0.000401026 0.000135035 59 6 0.000359660 -0.000027031 -0.000185324 60 6 -0.000161415 0.000012195 0.000292625 61 1 -0.000410038 0.000176044 -0.000035106 62 6 0.000102330 -0.000098238 0.000113796 63 1 0.000015912 -0.000252086 -0.000058870 64 6 -0.000089829 0.000044667 -0.000130644 65 1 -0.000078369 0.000144442 -0.000004299 66 1 -0.000035868 0.000004554 -0.000015875 67 1 -0.000020233 0.000009506 0.000082180 68 35 0.000565240 0.000636065 -0.000755718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240775 RMS 0.000275004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459886 RMS 0.000217975 Search for a local minimum. Step number 21 out of a maximum of 408 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 18 19 20 21 DE= -2.84D-04 DEPred=-3.48D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.9329D+00 9.8709D-01 Trust test= 8.17D-01 RLast= 3.29D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00111 0.00264 0.00332 0.00479 0.00617 Eigenvalues --- 0.00657 0.00706 0.00983 0.01190 0.01411 Eigenvalues --- 0.01478 0.01569 0.01572 0.01725 0.01770 Eigenvalues --- 0.01922 0.02011 0.02024 0.02051 0.02056 Eigenvalues --- 0.02063 0.02080 0.02082 0.02087 0.02089 Eigenvalues --- 0.02094 0.02096 0.02104 0.02107 0.02116 Eigenvalues --- 0.02119 0.02122 0.02125 0.02129 0.02134 Eigenvalues --- 0.02136 0.02138 0.02140 0.02142 0.02143 Eigenvalues --- 0.02144 0.02145 0.02148 0.02150 0.02153 Eigenvalues --- 0.02164 0.02167 0.02167 0.02171 0.02178 Eigenvalues --- 0.02186 0.02204 0.02243 0.02378 0.02516 Eigenvalues --- 0.02812 0.02949 0.03362 0.03856 0.04263 Eigenvalues --- 0.04470 0.04647 0.04981 0.05542 0.06216 Eigenvalues --- 0.07021 0.07284 0.07976 0.08343 0.08553 Eigenvalues --- 0.08832 0.09373 0.09709 0.10713 0.10925 Eigenvalues --- 0.12506 0.12789 0.13343 0.14530 0.14980 Eigenvalues --- 0.15732 0.15913 0.15962 0.15988 0.15991 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16009 0.16018 Eigenvalues --- 0.16038 0.16044 0.16053 0.16150 0.16200 Eigenvalues --- 0.16729 0.17765 0.19017 0.20108 0.21296 Eigenvalues --- 0.21837 0.21926 0.21997 0.21999 0.22001 Eigenvalues --- 0.22002 0.22018 0.22026 0.22043 0.22056 Eigenvalues --- 0.22101 0.22752 0.23381 0.23447 0.23514 Eigenvalues --- 0.23550 0.23705 0.23971 0.24315 0.24352 Eigenvalues --- 0.26127 0.27030 0.27428 0.28003 0.32240 Eigenvalues --- 0.33119 0.33801 0.33929 0.34052 0.34099 Eigenvalues --- 0.34235 0.34455 0.34510 0.34816 0.35011 Eigenvalues --- 0.35039 0.35064 0.35095 0.35124 0.35184 Eigenvalues --- 0.35194 0.35244 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35343 0.35421 0.35465 0.35485 Eigenvalues --- 0.35535 0.35769 0.35844 0.35994 0.36279 Eigenvalues --- 0.36808 0.37498 0.38674 0.40944 0.41567 Eigenvalues --- 0.41636 0.41656 0.41766 0.41827 0.41847 Eigenvalues --- 0.41936 0.42186 0.42630 0.44730 0.45052 Eigenvalues --- 0.45181 0.45265 0.45422 0.45560 0.45676 Eigenvalues --- 0.45718 0.45840 0.45947 0.46090 0.46216 Eigenvalues --- 0.46272 0.46363 0.46462 0.46586 0.46607 Eigenvalues --- 0.46810 0.46913 0.49074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.24521567D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16066 0.29226 -0.38982 0.34977 0.11576 RFO-DIIS coefs: -2.00000 1.19788 0.25422 0.26907 -0.24980 Iteration 1 RMS(Cart)= 0.07598240 RMS(Int)= 0.00098064 Iteration 2 RMS(Cart)= 0.00300291 RMS(Int)= 0.00028999 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00028996 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52040 0.00040 0.00117 0.00025 0.00127 3.52168 R2 4.32776 0.00028 0.00033 0.00441 0.00489 4.33265 R3 3.45448 -0.00030 -0.00233 0.00099 -0.00134 3.45313 R4 3.44886 0.00010 0.00044 0.00093 0.00137 3.45023 R5 2.06955 0.00005 -0.00009 0.00022 0.00013 2.06968 R6 2.06991 -0.00009 -0.00036 -0.00020 -0.00056 2.06935 R7 2.90205 0.00010 0.00090 -0.00034 0.00061 2.90266 R8 2.07148 0.00001 0.00011 -0.00004 0.00007 2.07155 R9 2.06911 -0.00007 0.00004 0.00017 0.00022 2.06933 R10 2.90347 -0.00050 -0.00095 -0.00149 -0.00289 2.90058 R11 2.06896 -0.00007 0.00003 -0.00009 -0.00006 2.06890 R12 2.07025 -0.00006 -0.00040 -0.00002 -0.00042 2.06983 R13 3.51246 -0.00029 -0.00038 0.00042 0.00015 3.51261 R14 4.54320 -0.00012 -0.00276 -0.00092 -0.00353 4.53967 R15 3.44848 -0.00015 -0.00092 0.00110 0.00018 3.44866 R16 3.46948 0.00020 -0.00012 0.00058 0.00046 3.46994 R17 3.86085 -0.00024 0.00017 0.00047 0.00064 3.86149 R18 4.73062 -0.00025 -0.00314 0.00113 -0.00201 4.72860 R19 2.64438 -0.00009 -0.00011 0.00097 0.00087 2.64524 R20 2.65168 -0.00032 -0.00016 -0.00031 -0.00047 2.65121 R21 2.63720 -0.00008 -0.00025 -0.00028 -0.00053 2.63667 R22 2.04950 0.00031 0.00069 0.00006 0.00074 2.05024 R23 2.63294 -0.00002 0.00018 0.00015 0.00033 2.63328 R24 2.05431 0.00006 -0.00005 -0.00013 -0.00019 2.05412 R25 2.63666 0.00016 0.00031 0.00026 0.00057 2.63723 R26 2.05175 0.00007 0.00011 0.00005 0.00016 2.05192 R27 2.63953 -0.00002 -0.00021 -0.00050 -0.00071 2.63882 R28 2.05156 -0.00001 -0.00004 0.00002 -0.00003 2.05153 R29 2.05191 -0.00004 -0.00005 -0.00001 -0.00005 2.05186 R30 2.65037 0.00013 0.00064 -0.00020 0.00044 2.65081 R31 2.65557 -0.00036 -0.00061 -0.00087 -0.00149 2.65407 R32 2.63624 -0.00010 -0.00020 -0.00018 -0.00038 2.63586 R33 2.04768 -0.00001 -0.00019 0.00029 0.00009 2.04777 R34 2.63220 0.00003 -0.00024 0.00016 -0.00008 2.63212 R35 2.04657 0.00016 0.00008 0.00060 0.00067 2.04724 R36 2.63627 0.00006 0.00010 0.00021 0.00031 2.63658 R37 2.05187 0.00000 -0.00002 -0.00001 -0.00002 2.05185 R38 2.63804 0.00002 -0.00028 -0.00017 -0.00044 2.63760 R39 2.05105 -0.00001 -0.00006 -0.00002 -0.00007 2.05098 R40 2.05207 -0.00006 -0.00004 -0.00008 -0.00011 2.05196 R41 2.64848 0.00012 -0.00029 0.00042 0.00013 2.64861 R42 2.65441 0.00007 0.00052 0.00034 0.00086 2.65527 R43 2.63721 -0.00003 0.00017 0.00009 0.00026 2.63747 R44 2.04912 0.00006 0.00020 -0.00012 0.00007 2.04919 R45 2.63139 0.00008 -0.00025 0.00023 -0.00001 2.63137 R46 2.04557 0.00011 -0.00002 0.00002 0.00000 2.04557 R47 2.63501 0.00004 -0.00022 -0.00013 -0.00034 2.63467 R48 2.05215 -0.00002 -0.00006 0.00003 -0.00004 2.05212 R49 2.63868 -0.00009 0.00027 -0.00017 0.00009 2.63878 R50 2.05150 -0.00003 -0.00005 0.00001 -0.00004 2.05146 R51 2.05225 -0.00009 -0.00013 -0.00009 -0.00022 2.05203 R52 2.65094 -0.00029 -0.00034 -0.00021 -0.00055 2.65038 R53 2.64973 0.00034 0.00068 0.00013 0.00081 2.65053 R54 2.63362 0.00003 -0.00003 0.00011 0.00008 2.63371 R55 2.05132 0.00013 0.00011 0.00003 0.00014 2.05146 R56 2.63647 0.00006 0.00003 -0.00021 -0.00018 2.63630 R57 2.05169 -0.00013 0.00016 -0.00005 0.00011 2.05180 R58 2.64069 -0.00001 -0.00001 -0.00031 -0.00032 2.64037 R59 2.05202 0.00007 0.00009 0.00005 0.00014 2.05216 R60 2.63566 0.00012 0.00016 0.00021 0.00037 2.63603 R61 2.05173 0.00001 0.00010 -0.00001 0.00009 2.05182 R62 2.05217 -0.00001 0.00003 -0.00005 -0.00002 2.05214 R63 2.63869 -0.00015 -0.00014 0.00085 0.00071 2.63940 R64 2.64911 -0.00007 -0.00124 -0.00052 -0.00177 2.64734 R65 2.64666 -0.00035 0.00015 -0.00110 -0.00095 2.64570 R66 2.04889 -0.00017 -0.00022 -0.00019 -0.00040 2.04848 R67 2.63805 -0.00008 -0.00001 0.00055 0.00053 2.63859 R68 2.05263 -0.00016 -0.00031 -0.00024 -0.00055 2.05207 R69 2.63620 0.00005 -0.00028 0.00075 0.00047 2.63668 R70 2.05486 -0.00015 -0.00017 -0.00013 -0.00030 2.05456 R71 2.63981 -0.00010 -0.00045 -0.00043 -0.00087 2.63893 R72 2.05418 0.00002 -0.00003 -0.00004 -0.00008 2.05410 R73 2.05317 -0.00007 -0.00007 -0.00002 -0.00009 2.05308 A1 2.05489 -0.00006 0.00506 0.00582 0.01101 2.06590 A2 1.72974 0.00056 0.00233 0.00360 0.00618 1.73592 A3 1.83217 -0.00044 0.00033 -0.00684 -0.00677 1.82540 A4 1.97626 -0.00026 -0.00446 -0.00122 -0.00582 1.97045 A5 1.98906 0.00081 -0.00000 -0.00013 -0.00017 1.98888 A6 1.85380 -0.00073 -0.00346 -0.00163 -0.00513 1.84867 A7 1.82107 0.00020 0.00083 0.00363 0.00452 1.82559 A8 1.86049 -0.00010 0.00036 -0.00028 0.00028 1.86077 A9 2.07659 0.00005 -0.00074 -0.00414 -0.00533 2.07126 A10 1.85897 -0.00005 -0.00017 0.00128 0.00103 1.86000 A11 1.90388 -0.00016 -0.00167 0.00083 -0.00063 1.90325 A12 1.92919 0.00006 0.00141 -0.00059 0.00088 1.93007 A13 1.86963 0.00023 0.00148 0.00131 0.00299 1.87262 A14 1.94439 0.00009 0.00124 -0.00016 0.00145 1.94584 A15 1.99781 -0.00026 -0.00283 -0.00291 -0.00667 1.99114 A16 1.84835 -0.00003 -0.00100 0.00027 -0.00087 1.84748 A17 1.88461 -0.00013 0.00047 0.00061 0.00141 1.88602 A18 1.91156 0.00011 0.00074 0.00113 0.00212 1.91367 A19 1.92014 -0.00001 0.00247 0.00074 0.00346 1.92359 A20 1.91347 -0.00003 -0.00086 -0.00106 -0.00228 1.91119 A21 1.97143 -0.00003 -0.00099 0.00121 0.00041 1.97184 A22 1.87720 0.00003 0.00017 0.00054 0.00075 1.87795 A23 1.88991 -0.00004 -0.00157 -0.00207 -0.00378 1.88613 A24 1.88905 0.00008 0.00080 0.00061 0.00143 1.89048 A25 2.03873 0.00035 0.00331 0.00413 0.00746 2.04618 A26 1.80576 -0.00021 -0.00134 -0.00381 -0.00559 1.80017 A27 1.75107 -0.00030 -0.00006 -0.00318 -0.00282 1.74825 A28 2.15758 -0.00011 0.00369 0.00011 0.00396 2.16154 A29 1.84211 0.00014 -0.00761 -0.00093 -0.00873 1.83337 A30 1.81477 0.00007 0.00096 0.00311 0.00412 1.81889 A31 1.65834 -0.00026 -0.00013 -0.00281 -0.00435 1.65399 A32 1.51351 0.00020 -0.00472 -0.00059 -0.00373 1.50978 A33 3.01415 -0.00015 0.01335 -0.00127 0.01258 3.02673 A34 2.91484 0.00041 -0.00052 0.00748 0.00707 2.92191 A35 1.59365 0.00040 -0.00681 0.00598 -0.00277 1.59088 A36 1.53476 -0.00036 0.00916 -0.00379 0.00718 1.54194 A37 2.14735 -0.00136 -0.00331 -0.00259 -0.00587 2.14148 A38 2.04788 0.00104 0.00231 0.00326 0.00558 2.05347 A39 2.08584 0.00032 0.00066 -0.00088 -0.00021 2.08562 A40 2.09491 -0.00005 -0.00009 0.00064 0.00055 2.09545 A41 2.09638 -0.00028 -0.00099 -0.00051 -0.00151 2.09487 A42 2.09185 0.00033 0.00107 -0.00015 0.00092 2.09277 A43 2.09965 -0.00021 -0.00058 0.00035 -0.00023 2.09942 A44 2.08128 0.00014 -0.00083 0.00062 -0.00022 2.08107 A45 2.10187 0.00007 0.00146 -0.00083 0.00062 2.10249 A46 2.09886 -0.00019 -0.00040 -0.00032 -0.00073 2.09814 A47 2.08844 0.00011 0.00039 0.00029 0.00068 2.08912 A48 2.09588 0.00009 0.00001 0.00003 0.00004 2.09592 A49 2.09374 0.00003 0.00001 0.00024 0.00026 2.09400 A50 2.09084 -0.00003 -0.00008 -0.00022 -0.00030 2.09053 A51 2.09849 -0.00000 0.00008 0.00001 0.00009 2.09857 A52 2.09331 0.00010 0.00040 -0.00004 0.00036 2.09367 A53 2.09472 -0.00003 -0.00046 0.00008 -0.00038 2.09433 A54 2.09516 -0.00007 0.00006 -0.00004 0.00002 2.09518 A55 2.10982 0.00032 -0.00133 -0.00147 -0.00276 2.10706 A56 2.08895 -0.00036 0.00142 0.00153 0.00301 2.09196 A57 2.07971 0.00005 0.00005 -0.00001 0.00008 2.07979 A58 2.10242 -0.00005 -0.00006 0.00003 -0.00003 2.10239 A59 2.10274 0.00020 0.00027 0.00008 0.00035 2.10309 A60 2.07800 -0.00015 -0.00021 -0.00010 -0.00031 2.07770 A61 2.09610 0.00006 -0.00006 0.00029 0.00023 2.09633 A62 2.09811 -0.00011 -0.00049 -0.00033 -0.00081 2.09730 A63 2.08894 0.00004 0.00055 0.00002 0.00058 2.08952 A64 2.09553 -0.00000 -0.00023 -0.00006 -0.00029 2.09524 A65 2.08824 -0.00002 0.00021 -0.00000 0.00020 2.08844 A66 2.09942 0.00002 0.00002 0.00006 0.00008 2.09950 A67 2.10206 -0.00006 0.00015 -0.00025 -0.00010 2.10196 A68 2.08052 0.00004 -0.00023 0.00026 0.00004 2.08056 A69 2.10048 0.00002 0.00007 -0.00004 0.00003 2.10051 A70 2.09049 -0.00001 0.00011 -0.00004 0.00008 2.09057 A71 2.09572 0.00002 -0.00000 0.00014 0.00013 2.09585 A72 2.09697 -0.00001 -0.00011 -0.00010 -0.00021 2.09676 A73 2.12992 0.00014 -0.00048 -0.00093 -0.00140 2.12852 A74 2.07252 -0.00014 -0.00005 0.00157 0.00153 2.07405 A75 2.07997 -0.00001 0.00037 -0.00079 -0.00041 2.07956 A76 2.10151 -0.00004 -0.00024 0.00035 0.00010 2.10162 A77 2.10521 0.00012 0.00044 0.00042 0.00086 2.10607 A78 2.07646 -0.00008 -0.00019 -0.00078 -0.00097 2.07549 A79 2.09749 -0.00003 -0.00039 0.00035 -0.00004 2.09745 A80 2.09041 -0.00003 0.00013 -0.00057 -0.00044 2.08997 A81 2.09520 0.00006 0.00026 0.00022 0.00048 2.09568 A82 2.09609 0.00004 0.00012 0.00019 0.00032 2.09641 A83 2.08888 -0.00007 -0.00040 -0.00039 -0.00079 2.08809 A84 2.09821 0.00002 0.00028 0.00020 0.00047 2.09868 A85 2.10054 0.00003 0.00017 0.00015 0.00032 2.10086 A86 2.08542 -0.00002 -0.00001 0.00006 0.00005 2.08546 A87 2.09718 -0.00001 -0.00016 -0.00021 -0.00036 2.09682 A88 2.09069 0.00001 -0.00003 -0.00027 -0.00029 2.09040 A89 2.09565 0.00001 0.00019 0.00022 0.00041 2.09606 A90 2.09684 -0.00002 -0.00016 0.00004 -0.00012 2.09672 A91 2.12727 -0.00082 0.00008 -0.00109 -0.00101 2.12626 A92 2.07325 0.00093 0.00038 0.00154 0.00192 2.07517 A93 2.08064 -0.00011 -0.00037 -0.00059 -0.00097 2.07967 A94 2.09878 0.00020 0.00024 0.00085 0.00109 2.09986 A95 2.09043 -0.00014 -0.00026 -0.00008 -0.00034 2.09009 A96 2.09385 -0.00006 0.00001 -0.00073 -0.00072 2.09313 A97 2.10218 -0.00006 0.00019 -0.00020 -0.00001 2.10217 A98 2.08479 0.00025 0.00000 0.00045 0.00045 2.08524 A99 2.09620 -0.00019 -0.00019 -0.00027 -0.00046 2.09574 A100 2.09734 -0.00001 0.00018 -0.00028 -0.00011 2.09723 A101 2.09106 -0.00006 -0.00015 -0.00029 -0.00044 2.09062 A102 2.09479 0.00007 -0.00003 0.00057 0.00055 2.09534 A103 2.09405 0.00007 -0.00006 0.00071 0.00066 2.09470 A104 2.08758 -0.00004 0.00029 -0.00038 -0.00009 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A123 2.09645 0.00004 -0.00019 0.00005 -0.00014 2.09631 A124 2.08334 0.00000 0.00038 0.00016 0.00053 2.08388 A125 2.10011 -0.00002 -0.00021 -0.00008 -0.00029 2.09982 A126 2.09966 0.00002 -0.00018 -0.00006 -0.00025 2.09941 D1 1.45305 -0.00012 0.01914 0.01185 0.03103 1.48408 D2 -2.86706 -0.00014 0.01942 0.01472 0.03425 -2.83281 D3 -0.67323 -0.00010 0.02112 0.01049 0.03165 -0.64158 D4 -0.68300 -0.00017 0.02035 0.00772 0.02790 -0.65510 D5 1.28007 -0.00018 0.02064 0.01058 0.03112 1.31119 D6 -2.80929 -0.00015 0.02234 0.00635 0.02852 -2.78077 D7 -2.59607 0.00055 0.02317 0.01005 0.03310 -2.56297 D8 -0.63300 0.00053 0.02345 0.01291 0.03631 -0.59669 D9 1.56083 0.00057 0.02515 0.00869 0.03372 1.59455 D10 0.24091 -0.00012 -0.02592 -0.01874 -0.04526 0.19566 D11 -3.12601 0.00029 -0.02736 -0.01161 -0.03907 3.11811 D12 -2.37576 -0.00034 -0.06406 -0.05141 -0.11595 -2.49171 D13 2.24551 0.00037 -0.02251 -0.01070 -0.03361 2.21190 D14 -1.12141 0.00078 -0.02395 -0.00357 -0.02742 -1.14883 D15 -0.37117 0.00016 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-0.00106 0.00350 0.00234 1.25950 D34 1.26157 -0.00014 -0.00037 0.00078 0.00034 1.26190 D35 -3.00775 0.00001 -0.00005 0.00178 0.00181 -3.00595 D36 -0.82711 0.00002 -0.00026 0.00087 0.00057 -0.82654 D37 -0.77681 -0.00001 0.00001 -0.00093 -0.00105 -0.77786 D38 1.23705 0.00013 0.00033 0.00008 0.00042 1.23747 D39 -2.86549 0.00015 0.00013 -0.00083 -0.00081 -2.86630 D40 2.84197 0.00003 -0.00604 -0.00328 -0.00946 2.83251 D41 0.78098 0.00002 -0.00721 -0.00374 -0.01106 0.76992 D42 -1.32720 -0.00004 -0.00697 -0.00458 -0.01155 -1.33875 D43 0.76169 -0.00000 -0.00648 -0.00355 -0.01006 0.75164 D44 -1.29930 -0.00002 -0.00765 -0.00402 -0.01166 -1.31096 D45 2.87571 -0.00008 -0.00741 -0.00485 -0.01215 2.86356 D46 -1.24335 0.00004 -0.00594 -0.00479 -0.01090 -1.25425 D47 2.97885 0.00003 -0.00711 -0.00526 -0.01251 2.96634 D48 0.87067 -0.00004 -0.00687 -0.00609 -0.01300 0.85767 D49 0.84970 0.00011 -0.00679 -0.01134 -0.01860 0.83110 D50 -3.00110 0.00006 0.00029 -0.01126 -0.01150 -3.01261 D51 -1.12970 -0.00002 0.00095 -0.00995 -0.00946 -1.13915 D52 2.98077 0.00005 -0.00544 -0.01107 -0.01662 2.96415 D53 -0.87003 -0.00000 0.00163 -0.01099 -0.00952 -0.87956 D54 1.00137 -0.00007 0.00230 -0.00968 -0.00748 0.99390 D55 -1.27232 0.00011 -0.00564 -0.01121 -0.01698 -1.28931 D56 1.16006 0.00006 0.00143 -0.01112 -0.00988 1.15017 D57 3.03146 -0.00002 0.00210 -0.00982 -0.00784 3.02363 D58 -0.33412 0.00011 0.02099 0.02086 0.04265 -0.29147 D59 -2.02996 0.00009 0.04407 0.03111 0.07491 -1.95506 D60 2.74372 0.00006 0.03435 0.02382 0.05609 2.79981 D61 -2.61153 0.00016 0.01467 0.02190 0.03756 -2.57397 D62 1.97581 0.00014 0.03775 0.03215 0.06982 2.04563 D63 0.46631 0.00011 0.02803 0.02486 0.05100 0.51731 D64 1.59329 0.00001 0.01773 0.01838 0.03715 1.63044 D65 -0.10256 -0.00002 0.04081 0.02863 0.06941 -0.03315 D66 -1.61206 -0.00005 0.03109 0.02134 0.05059 -1.56147 D67 -0.42433 -0.00021 -0.01818 -0.00360 -0.02162 -0.44595 D68 2.75978 -0.00019 -0.01478 0.00037 -0.01425 2.74552 D69 1.94468 -0.00002 -0.01090 -0.00154 -0.01245 1.93223 D70 -1.15440 -0.00001 -0.00750 0.00242 -0.00509 -1.15948 D71 -2.24738 0.00016 -0.01799 0.00008 -0.01806 -2.26544 D72 0.93673 0.00018 -0.01459 0.00404 -0.01070 0.92603 D73 -1.26383 0.00021 -0.01655 0.00014 -0.01624 -1.28006 D74 1.80886 0.00018 -0.01501 -0.00245 -0.01728 1.79158 D75 2.89400 -0.00010 -0.01723 -0.00267 -0.01991 2.87409 D76 -0.31650 -0.00013 -0.01568 -0.00526 -0.02095 -0.33745 D77 0.60039 -0.00009 -0.01773 -0.00409 -0.02199 0.57841 D78 -2.61010 -0.00012 -0.01619 -0.00669 -0.02304 -2.63314 D79 1.32395 -0.00009 0.02601 0.00536 0.03066 1.35461 D80 -1.78693 -0.00007 0.01917 0.01239 0.03085 -1.75608 D81 3.03617 -0.00015 0.00372 -0.00566 -0.00212 3.03405 D82 -0.07471 -0.00013 -0.00313 0.00137 -0.00193 -0.07665 D83 -1.73082 -0.00005 0.01199 0.00252 0.01540 -1.71542 D84 1.44149 -0.00002 0.00514 0.00955 0.01559 1.45707 D85 3.07975 0.00010 -0.00606 0.00014 -0.00583 3.07392 D86 -0.07263 -0.00001 -0.00754 -0.00173 -0.00920 -0.08183 D87 0.01003 -0.00007 -0.00156 0.00341 0.00185 0.01188 D88 3.14083 -0.00018 -0.00303 0.00154 -0.00151 3.13932 D89 -3.07506 -0.00002 0.00583 -0.00098 0.00495 -3.07012 D90 0.09597 -0.00008 0.00392 -0.00649 -0.00249 0.09348 D91 -0.00129 0.00004 0.00150 -0.00430 -0.00281 -0.00410 D92 -3.11344 -0.00002 -0.00042 -0.00980 -0.01025 -3.12369 D93 -0.01010 0.00005 0.00041 -0.00070 -0.00028 -0.01038 D94 3.13146 -0.00001 -0.00000 -0.00149 -0.00149 3.12996 D95 -3.14093 0.00017 0.00189 0.00116 0.00309 -3.13783 D96 0.00063 0.00010 0.00148 0.00038 0.00188 0.00251 D97 -0.00743 0.00001 -0.00028 0.00246 0.00219 -0.00523 D98 -3.13230 -0.00001 -0.00121 0.00035 -0.00085 -3.13316 D99 3.10438 0.00007 0.00161 0.00805 0.00970 3.11408 D100 -0.02050 0.00004 0.00069 0.00595 0.00666 -0.01384 D101 0.00135 0.00001 0.00082 -0.00117 -0.00036 0.00100 D102 3.13829 -0.00003 -0.00003 -0.00006 -0.00010 3.13819 D103 -3.14020 0.00007 0.00123 -0.00038 0.00086 -3.13934 D104 -0.00327 0.00003 0.00039 0.00072 0.00112 -0.00215 D105 0.00740 -0.00004 -0.00088 0.00029 -0.00060 0.00680 D106 -3.12953 0.00000 -0.00003 -0.00082 -0.00086 -3.13039 D107 3.13221 -0.00001 0.00005 0.00240 0.00246 3.13467 D108 -0.00473 0.00003 0.00090 0.00129 0.00220 -0.00253 D109 -3.04009 -0.00009 0.00016 -0.00558 -0.00533 -3.04542 D110 0.09471 -0.00010 0.00014 -0.00273 -0.00252 0.09219 D111 -0.00289 0.00009 0.00333 -0.00486 -0.00153 -0.00442 D112 3.13191 0.00008 0.00331 -0.00201 0.00128 3.13319 D113 3.04887 0.00016 0.00044 0.00589 0.00643 3.05530 D114 -0.08416 0.00002 -0.00205 0.00907 0.00709 -0.07707 D115 0.01040 -0.00006 -0.00234 0.00537 0.00302 0.01341 D116 -3.12263 -0.00020 -0.00483 0.00854 0.00368 -3.11895 D117 -0.00270 -0.00005 -0.00185 0.00132 -0.00051 -0.00321 D118 3.14066 -0.00003 -0.00097 0.00146 0.00049 3.14115 D119 -3.13759 -0.00004 -0.00183 -0.00149 -0.00329 -3.14088 D120 0.00577 -0.00002 -0.00095 -0.00135 -0.00228 0.00348 D121 -0.01240 -0.00001 -0.00014 -0.00235 -0.00247 -0.01487 D122 -3.13690 -0.00004 -0.00015 -0.00045 -0.00060 -3.13750 D123 3.12067 0.00013 0.00234 -0.00551 -0.00314 3.11754 D124 -0.00383 0.00009 0.00232 -0.00361 -0.00127 -0.00509 D125 0.00082 -0.00003 -0.00066 0.00176 0.00109 0.00191 D126 3.13918 0.00004 0.00092 -0.00009 0.00083 3.14001 D127 3.14063 -0.00004 -0.00155 0.00162 0.00008 3.14071 D128 -0.00419 0.00003 0.00003 -0.00023 -0.00019 -0.00438 D129 0.00674 0.00005 0.00165 -0.00125 0.00040 0.00714 D130 -3.13161 -0.00001 0.00007 0.00060 0.00066 -3.13095 D131 3.13105 0.00009 0.00166 -0.00316 -0.00149 3.12955 D132 -0.00731 0.00002 0.00008 -0.00131 -0.00123 -0.00854 D133 -3.10790 0.00004 0.00412 0.00265 0.00676 -3.10114 D134 0.03610 0.00002 0.00515 0.00372 0.00886 0.04496 D135 -0.00900 0.00002 0.00070 -0.00128 -0.00058 -0.00958 D136 3.13500 -0.00000 0.00173 -0.00021 0.00152 3.13652 D137 3.11340 -0.00002 -0.00412 -0.00241 -0.00653 3.10687 D138 -0.01376 -0.00002 -0.00447 -0.00266 -0.00713 -0.02089 D139 0.01309 -0.00000 -0.00079 0.00145 0.00065 0.01374 D140 -3.11407 -0.00000 -0.00114 0.00120 0.00005 -3.11402 D141 0.00047 -0.00002 0.00006 0.00039 0.00045 0.00092 D142 -3.13896 -0.00001 0.00017 0.00068 0.00085 -3.13811 D143 3.13969 0.00000 -0.00095 -0.00066 -0.00161 3.13809 D144 0.00027 0.00001 -0.00085 -0.00037 -0.00121 -0.00094 D145 -0.00869 -0.00002 0.00012 -0.00073 -0.00060 -0.00929 D146 -3.14031 -0.00000 0.00019 -0.00081 -0.00061 -3.14093 D147 3.11843 -0.00002 0.00048 -0.00049 -0.00001 3.11842 D148 -0.01320 -0.00000 0.00054 -0.00056 -0.00002 -0.01322 D149 0.00408 -0.00000 -0.00074 0.00035 -0.00039 0.00368 D150 -3.14138 0.00000 -0.00021 -0.00002 -0.00023 3.14158 D151 -3.13970 -0.00001 -0.00085 0.00005 -0.00079 -3.14049 D152 -0.00197 -0.00000 -0.00031 -0.00032 -0.00063 -0.00259 D153 0.00004 0.00002 0.00065 -0.00018 0.00047 0.00051 D154 -3.13769 0.00002 0.00011 0.00019 0.00030 -3.13738 D155 3.13160 0.00000 0.00059 -0.00010 0.00048 3.13208 D156 -0.00613 -0.00000 0.00005 0.00027 0.00032 -0.00581 D157 3.07137 -0.00004 0.00302 -0.00282 0.00018 3.07156 D158 -0.08748 0.00001 0.00283 -0.00054 0.00228 -0.08520 D159 -0.00103 -0.00005 0.00142 -0.00030 0.00112 0.00009 D160 3.12330 -0.00000 0.00123 0.00198 0.00322 3.12652 D161 -3.06585 0.00011 -0.00285 0.00232 -0.00054 -3.06639 D162 0.08237 0.00014 -0.00159 0.00408 0.00249 0.08485 D163 0.00871 0.00005 -0.00134 -0.00022 -0.00156 0.00714 D164 -3.12626 0.00008 -0.00008 0.00154 0.00146 -3.12480 D165 -0.00601 0.00002 -0.00039 0.00071 0.00032 -0.00569 D166 3.13392 0.00003 -0.00017 0.00058 0.00040 3.13433 D167 -3.13030 -0.00003 -0.00020 -0.00158 -0.00179 -3.13209 D168 0.00963 -0.00002 0.00001 -0.00171 -0.00170 0.00793 D169 -0.00934 -0.00002 0.00023 0.00033 0.00056 -0.00878 D170 3.13839 -0.00001 0.00170 0.00098 0.00269 3.14107 D171 3.12558 -0.00005 -0.00104 -0.00144 -0.00248 3.12310 D172 -0.00988 -0.00004 0.00043 -0.00079 -0.00035 -0.01023 D173 0.00542 0.00001 -0.00074 -0.00060 -0.00134 0.00409 D174 3.14113 -0.00000 -0.00063 -0.00076 -0.00138 3.13975 D175 -3.13450 0.00000 -0.00096 -0.00047 -0.00142 -3.13593 D176 0.00120 -0.00001 -0.00084 -0.00063 -0.00147 -0.00027 D177 0.00223 -0.00001 0.00082 0.00008 0.00090 0.00313 D178 -3.13347 0.00000 0.00071 0.00024 0.00095 -3.13252 D179 3.13764 -0.00002 -0.00067 -0.00058 -0.00125 3.13639 D180 0.00194 -0.00001 -0.00078 -0.00042 -0.00120 0.00074 D181 -3.08094 0.00011 -0.00653 0.00876 0.00210 -3.07884 D182 0.04169 0.00006 -0.00648 0.00967 0.00309 0.04478 D183 0.02891 0.00011 0.00044 0.00160 0.00206 0.03097 D184 -3.13165 0.00005 0.00049 0.00252 0.00304 -3.12860 D185 3.08808 -0.00011 0.00704 -0.00750 -0.00060 3.08748 D186 -0.04664 -0.00016 0.00565 -0.00828 -0.00274 -0.04939 D187 -0.02527 -0.00005 0.00066 -0.00081 -0.00014 -0.02541 D188 3.12319 -0.00011 -0.00073 -0.00159 -0.00229 3.12090 D189 -0.00890 -0.00008 -0.00051 -0.00173 -0.00226 -0.01116 D190 3.13174 -0.00008 0.00027 -0.00101 -0.00074 3.13100 D191 -3.13187 -0.00002 -0.00057 -0.00260 -0.00322 -3.13509 D192 0.00877 -0.00002 0.00021 -0.00189 -0.00170 0.00707 D193 0.00147 -0.00002 -0.00169 0.00015 -0.00158 -0.00011 D194 -3.13590 -0.00001 0.00031 -0.00006 0.00025 -3.13565 D195 3.13625 0.00004 -0.00031 0.00092 0.00055 3.13680 D196 -0.00112 0.00005 0.00170 0.00071 0.00238 0.00126 D197 -0.01525 0.00001 -0.00052 0.00105 0.00054 -0.01471 D198 3.13909 0.00000 0.00094 0.00018 0.00113 3.14022 D199 3.12730 0.00001 -0.00130 0.00033 -0.00098 3.12631 D200 -0.00154 0.00000 0.00016 -0.00054 -0.00039 -0.00194 D201 0.01890 0.00004 0.00162 -0.00026 0.00136 0.02027 D202 -3.13544 0.00005 0.00016 0.00061 0.00078 -3.13466 D203 -3.12693 0.00003 -0.00039 -0.00006 -0.00047 -3.12740 D204 0.00191 0.00004 -0.00185 0.00081 -0.00105 0.00086 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.345822 0.001800 NO RMS Displacement 0.078432 0.001200 NO Predicted change in Energy=-1.904422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.416819 0.057870 -1.172240 2 6 0 -0.740145 0.408280 -2.872914 3 1 0 -0.677510 -0.574167 -3.352908 4 1 0 -1.513705 0.968703 -3.408332 5 6 0 0.619164 1.113168 -2.994458 6 1 0 0.736978 1.415520 -4.041545 7 1 0 0.644261 2.039481 -2.410993 8 6 0 1.817669 0.232152 -2.615800 9 1 0 2.743359 0.662191 -3.011761 10 1 0 1.696735 -0.761025 -3.061529 11 15 0 2.016473 0.027836 -0.778998 12 46 0 0.052750 -0.539581 0.483076 13 6 0 -2.599030 -1.272172 -1.587528 14 6 0 -3.876672 -1.015813 -2.098759 15 6 0 -2.155678 -2.597938 -1.468870 16 6 0 -4.705100 -2.074348 -2.472890 17 1 0 -4.229049 0.006040 -2.192275 18 6 0 -2.982156 -3.652338 -1.852191 19 1 0 -1.169361 -2.792938 -1.055703 20 6 0 -4.260037 -3.391420 -2.351078 21 1 0 -5.699152 -1.869137 -2.858598 22 1 0 -2.633699 -4.675375 -1.749474 23 1 0 -4.908845 -4.212607 -2.640315 24 6 0 -2.430985 1.521882 -0.770220 25 6 0 -2.061653 2.796421 -1.225019 26 6 0 -3.524713 1.396793 0.101939 27 6 0 -2.774331 3.925302 -0.820939 28 1 0 -1.216583 2.918737 -1.892218 29 6 0 -4.239082 2.526616 0.493379 30 1 0 -3.811067 0.422687 0.479791 31 6 0 -3.865408 3.792117 0.038391 32 1 0 -2.476902 4.905673 -1.180593 33 1 0 -5.079382 2.413478 1.170907 34 1 0 -4.419708 4.670693 0.354494 35 6 0 3.609743 -0.849362 -0.629116 36 6 0 4.112807 -1.655004 -1.659796 37 6 0 4.321830 -0.759404 0.578848 38 6 0 5.311649 -2.349769 -1.492401 39 1 0 3.580981 -1.745992 -2.600420 40 6 0 5.519887 -1.450926 0.738243 41 1 0 3.929108 -0.160445 1.390490 42 6 0 6.018132 -2.247440 -0.294811 43 1 0 5.691503 -2.967816 -2.300471 44 1 0 6.060571 -1.373962 1.676452 45 1 0 6.950830 -2.788144 -0.164922 46 6 0 2.407132 1.757142 -0.300909 47 6 0 3.653008 2.337976 -0.579287 48 6 0 1.402644 2.542065 0.284062 49 6 0 3.887500 3.678237 -0.277442 50 1 0 4.441989 1.735769 -1.019005 51 6 0 1.636445 3.885721 0.577556 52 1 0 0.441442 2.093642 0.516213 53 6 0 2.879168 4.454850 0.299070 54 1 0 4.857587 4.117406 -0.490431 55 1 0 0.848969 4.480837 1.029916 56 1 0 3.065622 5.498413 0.534642 57 6 0 -1.568704 -0.609829 1.724639 58 6 0 -2.505954 -1.644010 1.777799 59 6 0 -1.745705 0.504843 2.554534 60 6 0 -3.621793 -1.550292 2.618182 61 1 0 -2.391410 -2.525532 1.157415 62 6 0 -2.854353 0.597304 3.398304 63 1 0 -1.019538 1.312171 2.544282 64 6 0 -3.804185 -0.426053 3.424156 65 1 0 -4.346928 -2.360084 2.640066 66 1 0 -2.978128 1.472276 4.031265 67 1 0 -4.670809 -0.352944 4.075288 68 35 0 1.452685 -1.371055 2.383123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143895 0.0696165 0.0642417 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5598.0170478387 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5597.7933611206 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25102 LenP2D= 76760. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.76D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999369 0.035245 0.002027 -0.004017 Ang= 4.07 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36131994 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25102 LenP2D= 76760. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000499275 0.000572921 -0.001665391 2 6 -0.000173093 0.000127684 0.000151769 3 1 -0.000021821 0.000100114 0.000051413 4 1 0.000017154 0.000004782 -0.000059172 5 6 0.000213706 0.000261104 0.000028967 6 1 -0.000012564 -0.000084541 0.000016013 7 1 0.000073808 -0.000214047 -0.000037677 8 6 -0.000240414 -0.000091013 0.000073066 9 1 0.000126384 0.000028039 -0.000032030 10 1 0.000015493 -0.000009274 0.000046879 11 15 -0.000254172 0.000389934 0.000231941 12 46 -0.000729042 -0.000902529 0.001520228 13 6 -0.000127082 -0.000768170 0.000502735 14 6 0.000168455 0.000141380 -0.000040764 15 6 0.000074631 0.000356132 -0.000276783 16 6 0.000027572 0.000052236 -0.000044924 17 1 -0.000091442 -0.000078220 -0.000048680 18 6 -0.000027480 0.000005516 0.000058188 19 1 -0.000018464 -0.000129082 -0.000205173 20 6 0.000112147 0.000017324 -0.000032163 21 1 -0.000008606 0.000029522 0.000037117 22 1 0.000009429 -0.000008490 -0.000021441 23 1 -0.000025821 -0.000018085 -0.000015951 24 6 0.000189090 0.000107720 0.000047118 25 6 0.000143805 -0.000162316 0.000071787 26 6 -0.000221118 0.000113877 0.000384907 27 6 0.000130076 -0.000055183 0.000027972 28 1 -0.000215269 0.000066730 0.000017064 29 6 0.000002026 -0.000111671 -0.000189708 30 1 -0.000005710 -0.000088977 -0.000234553 31 6 -0.000014491 0.000074743 -0.000029417 32 1 -0.000022439 0.000009484 -0.000023110 33 1 0.000004285 0.000050663 -0.000006755 34 1 0.000012004 -0.000007808 0.000035157 35 6 0.000215037 -0.000127427 -0.000358024 36 6 -0.000299188 -0.000028002 0.000125450 37 6 -0.000003735 0.000128082 0.000140228 38 6 0.000184029 0.000093238 0.000124049 39 1 0.000036433 -0.000105148 -0.000013044 40 6 -0.000170620 -0.000129320 0.000182946 41 1 0.000032972 0.000002578 -0.000086616 42 6 -0.000034230 -0.000004685 -0.000241517 43 1 -0.000007099 -0.000001641 -0.000008592 44 1 0.000013375 0.000031409 -0.000017075 45 1 0.000011823 0.000010157 0.000015409 46 6 -0.000192628 0.000217245 0.000108125 47 6 0.000189445 -0.000168628 0.000108463 48 6 0.000032345 -0.000147362 -0.000048378 49 6 -0.000002138 0.000143546 -0.000065798 50 1 -0.000048285 -0.000065771 -0.000001094 51 6 -0.000011488 0.000005583 -0.000008195 52 1 -0.000239074 0.000039138 -0.000234570 53 6 -0.000062717 0.000033521 0.000037567 54 1 -0.000021352 -0.000025278 -0.000005882 55 1 -0.000003984 0.000006752 0.000005088 56 1 0.000028118 -0.000004099 0.000007431 57 6 -0.000156078 -0.000088297 0.000486515 58 6 0.000416193 -0.000067543 -0.000008744 59 6 0.000484056 -0.000283136 -0.000440613 60 6 -0.000111976 -0.000046519 -0.000016369 61 1 -0.000417970 0.000216321 0.000400434 62 6 -0.000118373 0.000032337 0.000237114 63 1 -0.000129115 0.000031305 0.000164358 64 6 0.000059287 -0.000019009 -0.000220437 65 1 -0.000014071 0.000038982 0.000036253 66 1 -0.000049457 0.000010234 -0.000039167 67 1 0.000028205 0.000020289 0.000064375 68 35 0.000751948 0.000470647 -0.000768321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665391 RMS 0.000254128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025426 RMS 0.000195782 Search for a local minimum. Step number 22 out of a maximum of 408 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 21 22 DE= 1.41D-05 DEPred=-1.90D-04 R=-7.40D-02 Trust test=-7.40D-02 RLast= 3.52D-01 DXMaxT set to 8.72D-01 ITU= -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00109 0.00278 0.00337 0.00477 0.00622 Eigenvalues --- 0.00680 0.00708 0.01075 0.01173 0.01410 Eigenvalues --- 0.01479 0.01568 0.01627 0.01738 0.01762 Eigenvalues --- 0.01923 0.02019 0.02034 0.02055 0.02058 Eigenvalues --- 0.02073 0.02079 0.02082 0.02088 0.02088 Eigenvalues --- 0.02094 0.02096 0.02104 0.02108 0.02117 Eigenvalues --- 0.02120 0.02123 0.02125 0.02131 0.02134 Eigenvalues --- 0.02136 0.02138 0.02141 0.02142 0.02144 Eigenvalues --- 0.02144 0.02148 0.02150 0.02152 0.02156 Eigenvalues --- 0.02166 0.02167 0.02171 0.02177 0.02186 Eigenvalues --- 0.02193 0.02204 0.02227 0.02392 0.02660 Eigenvalues --- 0.02885 0.02966 0.03366 0.03830 0.04266 Eigenvalues --- 0.04628 0.04706 0.05216 0.05635 0.06227 Eigenvalues --- 0.07105 0.07328 0.07952 0.08351 0.08553 Eigenvalues --- 0.08787 0.09311 0.09737 0.10734 0.11170 Eigenvalues --- 0.12474 0.12800 0.14018 0.14527 0.15162 Eigenvalues --- 0.15745 0.15931 0.15973 0.15987 0.15992 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16008 0.16009 0.16014 Eigenvalues --- 0.16036 0.16043 0.16069 0.16167 0.16346 Eigenvalues --- 0.16859 0.17763 0.18802 0.20117 0.21357 Eigenvalues --- 0.21838 0.21927 0.21998 0.22000 0.22001 Eigenvalues --- 0.22002 0.22018 0.22027 0.22044 0.22054 Eigenvalues --- 0.22099 0.22751 0.23380 0.23446 0.23506 Eigenvalues --- 0.23554 0.23698 0.23977 0.24318 0.24359 Eigenvalues --- 0.26665 0.27037 0.27428 0.28160 0.32252 Eigenvalues --- 0.33115 0.33808 0.33928 0.34021 0.34063 Eigenvalues --- 0.34235 0.34379 0.34510 0.34816 0.35013 Eigenvalues --- 0.35040 0.35067 0.35095 0.35125 0.35184 Eigenvalues --- 0.35198 0.35245 0.35266 0.35267 0.35278 Eigenvalues --- 0.35285 0.35343 0.35419 0.35465 0.35485 Eigenvalues --- 0.35538 0.35767 0.35925 0.36004 0.36283 Eigenvalues --- 0.36810 0.37614 0.38459 0.40945 0.41570 Eigenvalues --- 0.41635 0.41659 0.41758 0.41829 0.41848 Eigenvalues --- 0.41936 0.42129 0.42618 0.44725 0.45052 Eigenvalues --- 0.45172 0.45266 0.45438 0.45572 0.45681 Eigenvalues --- 0.45721 0.45835 0.45971 0.46109 0.46219 Eigenvalues --- 0.46270 0.46366 0.46445 0.46590 0.46610 Eigenvalues --- 0.46817 0.46912 0.49018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.06523420D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52701 0.27790 0.19509 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01824841 RMS(Int)= 0.00012734 Iteration 2 RMS(Cart)= 0.00015322 RMS(Int)= 0.00003918 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00003918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52168 0.00021 -0.00099 0.00250 0.00151 3.52319 R2 4.33265 -0.00055 -0.00035 -0.00261 -0.00290 4.32975 R3 3.45313 0.00027 0.00058 0.00008 0.00066 3.45380 R4 3.45023 -0.00005 -0.00038 -0.00016 -0.00054 3.44969 R5 2.06968 -0.00004 -0.00015 0.00006 -0.00009 2.06959 R6 2.06935 -0.00000 0.00029 -0.00016 0.00013 2.06948 R7 2.90266 0.00005 -0.00034 -0.00062 -0.00104 2.90162 R8 2.07155 -0.00003 -0.00006 -0.00003 -0.00009 2.07145 R9 2.06933 -0.00013 -0.00022 -0.00010 -0.00032 2.06901 R10 2.90058 0.00031 0.00054 -0.00005 0.00044 2.90103 R11 2.06890 -0.00011 0.00013 -0.00050 -0.00037 2.06853 R12 2.06983 0.00004 0.00021 -0.00003 0.00018 2.07002 R13 3.51261 0.00018 -0.00020 0.00002 -0.00022 3.51239 R14 4.53967 0.00043 0.00256 -0.00341 -0.00081 4.53887 R15 3.44866 0.00008 -0.00015 0.00008 -0.00007 3.44859 R16 3.46994 0.00018 -0.00009 -0.00098 -0.00107 3.46887 R17 3.86149 -0.00041 -0.00050 0.00174 0.00124 3.86273 R18 4.72860 -0.00023 0.00041 -0.00037 0.00003 4.72863 R19 2.64524 0.00007 -0.00053 0.00038 -0.00015 2.64509 R20 2.65121 -0.00034 0.00033 -0.00107 -0.00074 2.65047 R21 2.63667 -0.00006 0.00033 -0.00038 -0.00006 2.63661 R22 2.05024 -0.00009 -0.00042 0.00032 -0.00010 2.05014 R23 2.63328 0.00007 -0.00020 0.00033 0.00012 2.63340 R24 2.05412 0.00012 0.00004 0.00028 0.00032 2.05444 R25 2.63723 0.00002 -0.00040 0.00049 0.00009 2.63733 R26 2.05192 0.00001 -0.00013 0.00018 0.00005 2.05197 R27 2.63882 0.00011 0.00041 -0.00026 0.00016 2.63898 R28 2.05153 0.00000 0.00002 -0.00002 0.00001 2.05154 R29 2.05186 -0.00001 0.00005 -0.00011 -0.00006 2.05180 R30 2.65081 -0.00007 -0.00020 0.00008 -0.00012 2.65069 R31 2.65407 -0.00013 0.00079 -0.00102 -0.00023 2.65384 R32 2.63586 0.00003 0.00025 -0.00020 0.00006 2.63591 R33 2.04777 0.00019 -0.00026 0.00080 0.00053 2.04830 R34 2.63212 0.00008 -0.00002 0.00017 0.00014 2.63226 R35 2.04724 0.00011 -0.00046 0.00078 0.00032 2.04756 R36 2.63658 -0.00003 -0.00024 0.00013 -0.00011 2.63647 R37 2.05185 0.00002 0.00000 0.00005 0.00006 2.05190 R38 2.63760 0.00001 0.00023 -0.00023 -0.00000 2.63760 R39 2.05098 -0.00000 0.00008 -0.00010 -0.00002 2.05096 R40 2.05196 -0.00002 0.00009 -0.00016 -0.00006 2.05189 R41 2.64861 0.00019 -0.00020 0.00065 0.00045 2.64906 R42 2.65527 -0.00002 -0.00039 -0.00003 -0.00042 2.65486 R43 2.63747 -0.00011 -0.00005 -0.00026 -0.00031 2.63716 R44 2.04919 -0.00001 -0.00008 0.00009 0.00001 2.04920 R45 2.63137 0.00012 -0.00007 0.00031 0.00024 2.63161 R46 2.04557 0.00009 -0.00005 0.00053 0.00049 2.04606 R47 2.63467 0.00012 0.00010 0.00027 0.00037 2.63504 R48 2.05212 -0.00001 0.00005 -0.00010 -0.00005 2.05206 R49 2.63878 -0.00016 0.00007 -0.00045 -0.00038 2.63840 R50 2.05146 0.00000 0.00003 -0.00005 -0.00002 2.05145 R51 2.05203 -0.00001 0.00015 -0.00021 -0.00006 2.05197 R52 2.65038 -0.00010 0.00038 -0.00062 -0.00024 2.65015 R53 2.65053 0.00002 -0.00050 0.00032 -0.00019 2.65035 R54 2.63371 0.00010 -0.00011 0.00027 0.00016 2.63387 R55 2.05146 0.00006 -0.00006 0.00016 0.00011 2.05157 R56 2.63630 0.00007 0.00011 0.00008 0.00019 2.63648 R57 2.05180 -0.00019 -0.00004 0.00029 0.00026 2.05206 R58 2.64037 -0.00008 0.00021 -0.00019 0.00002 2.64039 R59 2.05216 0.00001 -0.00011 0.00017 0.00005 2.05221 R60 2.63603 0.00001 -0.00033 0.00056 0.00023 2.63626 R61 2.05182 -0.00000 -0.00006 0.00006 0.00000 2.05182 R62 2.05214 -0.00002 0.00002 -0.00005 -0.00003 2.05211 R63 2.63940 -0.00024 -0.00037 0.00001 -0.00036 2.63903 R64 2.64734 -0.00009 0.00062 -0.00033 0.00029 2.64763 R65 2.64570 -0.00002 0.00052 -0.00057 -0.00006 2.64564 R66 2.04848 0.00015 0.00030 -0.00058 -0.00027 2.04821 R67 2.63859 -0.00017 -0.00003 -0.00082 -0.00084 2.63774 R68 2.05207 0.00010 0.00029 -0.00021 0.00008 2.05215 R69 2.63668 0.00017 -0.00013 0.00035 0.00021 2.63689 R70 2.05456 -0.00004 0.00022 -0.00037 -0.00015 2.05441 R71 2.63893 0.00012 0.00044 -0.00017 0.00026 2.63919 R72 2.05410 0.00004 0.00001 0.00009 0.00010 2.05421 R73 2.05308 -0.00002 0.00010 -0.00022 -0.00012 2.05296 A1 2.06590 -0.00022 -0.00513 0.00486 -0.00009 2.06581 A2 1.73592 0.00046 -0.00304 0.00210 -0.00103 1.73490 A3 1.82540 -0.00019 0.00279 -0.00375 -0.00102 1.82438 A4 1.97045 -0.00035 0.00288 0.00105 0.00391 1.97436 A5 1.98888 0.00040 0.00034 -0.00264 -0.00235 1.98654 A6 1.84867 -0.00010 0.00240 -0.00182 0.00063 1.84930 A7 1.82559 0.00007 -0.00195 0.00208 0.00009 1.82568 A8 1.86077 -0.00012 0.00015 -0.00022 -0.00013 1.86064 A9 2.07126 0.00012 0.00233 -0.00139 0.00113 2.07238 A10 1.86000 0.00001 -0.00076 0.00092 0.00018 1.86018 A11 1.90325 -0.00017 0.00040 -0.00067 -0.00032 1.90293 A12 1.93007 0.00008 -0.00053 -0.00037 -0.00095 1.92912 A13 1.87262 -0.00004 -0.00118 0.00094 -0.00026 1.87236 A14 1.94584 0.00006 -0.00032 -0.00025 -0.00058 1.94526 A15 1.99114 -0.00010 0.00259 -0.00141 0.00125 1.99239 A16 1.84748 0.00006 0.00034 0.00098 0.00134 1.84882 A17 1.88602 -0.00000 -0.00042 -0.00009 -0.00054 1.88548 A18 1.91367 0.00003 -0.00118 0.00003 -0.00115 1.91252 A19 1.92359 0.00007 -0.00150 0.00011 -0.00143 1.92216 A20 1.91119 -0.00022 0.00111 -0.00046 0.00066 1.91185 A21 1.97184 0.00017 -0.00048 -0.00060 -0.00101 1.97083 A22 1.87795 0.00003 -0.00025 0.00063 0.00039 1.87834 A23 1.88613 -0.00013 0.00164 -0.00061 0.00100 1.88713 A24 1.89048 0.00007 -0.00050 0.00100 0.00049 1.89097 A25 2.04618 -0.00047 -0.00255 -0.00252 -0.00490 2.04129 A26 1.80017 0.00034 0.00185 0.00052 0.00230 1.80247 A27 1.74825 -0.00005 0.00184 -0.00130 0.00048 1.74873 A28 2.16154 0.00002 -0.00221 -0.00050 -0.00280 2.15874 A29 1.83337 0.00058 0.00418 0.00215 0.00633 1.83970 A30 1.81889 -0.00045 -0.00226 0.00205 -0.00018 1.81871 A31 1.65399 0.00043 -0.00021 0.00344 0.00355 1.65754 A32 1.50978 -0.00048 0.00453 -0.00669 -0.00259 1.50719 A33 3.02673 -0.00100 -0.00243 -0.00244 -0.00495 3.02178 A34 2.92191 0.00089 -0.00207 0.01017 0.00810 2.93002 A35 1.59088 0.00048 -0.00020 0.00237 0.00225 1.59312 A36 1.54194 -0.00038 -0.00273 -0.00109 -0.00380 1.53815 A37 2.14148 -0.00037 0.00344 -0.00471 -0.00126 2.14022 A38 2.05347 0.00025 -0.00307 0.00402 0.00096 2.05443 A39 2.08562 0.00013 -0.00000 0.00052 0.00052 2.08615 A40 2.09545 0.00003 -0.00024 0.00022 -0.00002 2.09543 A41 2.09487 -0.00011 0.00073 -0.00125 -0.00052 2.09436 A42 2.09277 0.00008 -0.00047 0.00099 0.00053 2.09330 A43 2.09942 -0.00010 0.00020 -0.00057 -0.00038 2.09904 A44 2.08107 0.00009 0.00036 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0.00040 0.00026 -3.13712 D155 3.13208 0.00001 -0.00010 0.00026 0.00015 3.13223 D156 -0.00581 0.00000 -0.00024 0.00036 0.00012 -0.00570 D157 3.07156 -0.00003 -0.00043 -0.00164 -0.00208 3.06948 D158 -0.08520 -0.00001 -0.00145 -0.00062 -0.00206 -0.08727 D159 0.00009 -0.00009 -0.00103 -0.00147 -0.00251 -0.00242 D160 3.12652 -0.00007 -0.00204 -0.00045 -0.00249 3.12402 D161 -3.06639 0.00008 0.00048 0.00159 0.00207 -3.06432 D162 0.08485 0.00014 -0.00094 0.00415 0.00321 0.08806 D163 0.00714 0.00009 0.00110 0.00141 0.00250 0.00965 D164 -3.12480 0.00015 -0.00033 0.00397 0.00364 -3.12116 D165 -0.00569 0.00003 0.00010 0.00038 0.00047 -0.00522 D166 3.13433 0.00002 -0.00005 0.00039 0.00033 3.13466 D167 -3.13209 0.00001 0.00111 -0.00065 0.00046 -3.13163 D168 0.00793 0.00000 0.00096 -0.00064 0.00032 0.00825 D169 -0.00878 -0.00002 -0.00022 -0.00024 -0.00046 -0.00924 D170 3.14107 -0.00001 -0.00159 0.00104 -0.00055 3.14052 D171 3.12310 -0.00008 0.00122 -0.00282 -0.00160 3.12150 D172 -0.01023 -0.00007 -0.00016 -0.00153 -0.00169 -0.01192 D173 0.00409 0.00004 0.00079 0.00080 0.00160 0.00568 D174 3.13975 0.00000 0.00078 -0.00028 0.00050 3.14025 D175 -3.13593 0.00005 0.00094 0.00079 0.00174 -3.13419 D176 -0.00027 0.00001 0.00094 -0.00029 0.00064 0.00037 D177 0.00313 -0.00005 -0.00073 -0.00087 -0.00160 0.00153 D178 -3.13252 -0.00001 -0.00072 0.00022 -0.00051 -3.13303 D179 3.13639 -0.00005 0.00066 -0.00216 -0.00151 3.13489 D180 0.00074 -0.00001 0.00066 -0.00108 -0.00041 0.00033 D181 -3.07884 -0.00003 -0.00263 0.00530 0.00268 -3.07616 D182 0.04478 -0.00008 -0.00307 0.00629 0.00323 0.04801 D183 0.03097 -0.00004 -0.00124 0.00036 -0.00088 0.03009 D184 -3.12860 -0.00009 -0.00168 0.00136 -0.00032 -3.12893 D185 3.08748 -0.00002 0.00105 -0.00487 -0.00382 3.08367 D186 -0.04939 -0.00000 0.00261 -0.00509 -0.00247 -0.05186 D187 -0.02541 0.00003 -0.00035 -0.00028 -0.00064 -0.02605 D188 3.12090 0.00005 0.00121 -0.00050 0.00071 3.12161 D189 -0.01116 0.00002 0.00165 -0.00020 0.00145 -0.00970 D190 3.13100 -0.00003 0.00045 -0.00073 -0.00028 3.13072 D191 -3.13509 0.00008 0.00208 -0.00113 0.00095 -3.13413 D192 0.00707 0.00003 0.00088 -0.00166 -0.00078 0.00629 D193 -0.00011 0.00000 0.00155 0.00004 0.00158 0.00147 D194 -3.13565 -0.00001 0.00023 0.00012 0.00036 -3.13530 D195 3.13680 -0.00002 -0.00000 0.00024 0.00024 3.13705 D196 0.00126 -0.00003 -0.00132 0.00033 -0.00098 0.00028 D197 -0.01471 0.00002 -0.00046 -0.00005 -0.00051 -0.01522 D198 3.14022 -0.00004 -0.00067 -0.00146 -0.00213 3.13809 D199 3.12631 0.00006 0.00076 0.00048 0.00124 3.12755 D200 -0.00194 0.00000 0.00054 -0.00093 -0.00038 -0.00232 D201 0.02027 -0.00003 -0.00113 0.00013 -0.00100 0.01927 D202 -3.13466 0.00003 -0.00092 0.00154 0.00062 -3.13404 D203 -3.12740 -0.00002 0.00019 0.00005 0.00023 -3.12717 D204 0.00086 0.00004 0.00040 0.00145 0.00185 0.00271 Item Value Threshold Converged? Maximum Force 0.001025 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.105836 0.001800 NO RMS Displacement 0.018258 0.001200 NO Predicted change in Energy=-5.312959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.417905 0.065062 -1.169999 2 6 0 -0.741259 0.425975 -2.869364 3 1 0 -0.688989 -0.552144 -3.359225 4 1 0 -1.510637 0.999193 -3.397350 5 6 0 0.623602 1.119231 -2.988649 6 1 0 0.743865 1.423558 -4.034834 7 1 0 0.656398 2.042709 -2.401400 8 6 0 1.815823 0.228062 -2.612972 9 1 0 2.742720 0.649869 -3.014388 10 1 0 1.684570 -0.765291 -3.055621 11 15 0 2.019498 0.027820 -0.776374 12 46 0 0.052276 -0.532506 0.482602 13 6 0 -2.598896 -1.263527 -1.594838 14 6 0 -3.869324 -1.003839 -2.121908 15 6 0 -2.163297 -2.590174 -1.462713 16 6 0 -4.698264 -2.060380 -2.500396 17 1 0 -4.215614 0.019257 -2.223602 18 6 0 -2.989992 -3.642810 -1.850623 19 1 0 -1.184346 -2.787434 -1.032989 20 6 0 -4.260740 -3.378813 -2.366072 21 1 0 -5.686630 -1.852547 -2.899170 22 1 0 -2.648305 -4.666946 -1.736690 23 1 0 -4.909815 -4.198766 -2.658082 24 6 0 -2.432459 1.526550 -0.761130 25 6 0 -2.056353 2.803772 -1.202455 26 6 0 -3.531560 1.397186 0.103418 27 6 0 -2.769080 3.931121 -0.794105 28 1 0 -1.205449 2.929602 -1.862000 29 6 0 -4.244502 2.525877 0.500943 30 1 0 -3.822227 0.421389 0.474027 31 6 0 -3.865606 3.793932 0.057533 32 1 0 -2.466732 4.913648 -1.143722 33 1 0 -5.088388 2.409856 1.173488 34 1 0 -4.419716 4.671337 0.377089 35 6 0 3.605533 -0.862104 -0.625235 36 6 0 4.100204 -1.678796 -1.651598 37 6 0 4.321385 -0.768824 0.579992 38 6 0 5.293849 -2.381598 -1.481978 39 1 0 3.564750 -1.773630 -2.589785 40 6 0 5.514830 -1.468050 0.741450 41 1 0 3.934831 -0.161171 1.388469 42 6 0 6.004262 -2.275836 -0.286783 43 1 0 5.666960 -3.008682 -2.286181 44 1 0 6.058308 -1.387973 1.677773 45 1 0 6.933115 -2.822677 -0.155335 46 6 0 2.425198 1.754708 -0.304280 47 6 0 3.667797 2.330983 -0.605236 48 6 0 1.434365 2.541958 0.300287 49 6 0 3.911804 3.670851 -0.308834 50 1 0 4.446977 1.725778 -1.058251 51 6 0 1.677648 3.885217 0.588312 52 1 0 0.477138 2.095743 0.552862 53 6 0 2.916307 4.450876 0.285139 54 1 0 4.879294 4.106817 -0.539611 55 1 0 0.900870 4.482855 1.055602 56 1 0 3.109835 5.494182 0.516025 57 6 0 -1.573255 -0.613538 1.719251 58 6 0 -2.510489 -1.647932 1.762564 59 6 0 -1.755424 0.496784 2.554106 60 6 0 -3.630218 -1.559446 2.598279 61 1 0 -2.390310 -2.524996 1.137201 62 6 0 -2.868441 0.585177 3.391800 63 1 0 -1.029053 1.304041 2.550279 64 6 0 -3.817751 -0.439041 3.408596 65 1 0 -4.354986 -2.369644 2.611734 66 1 0 -2.995539 1.457292 4.028129 67 1 0 -4.688372 -0.369091 4.054617 68 35 0 1.441792 -1.365869 2.389480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143853 0.0695671 0.0641905 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5597.0129978487 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5596.7893969960 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25097 LenP2D= 76751. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.76D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000611 0.000423 0.001388 Ang= -0.18 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36139549 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25097 LenP2D= 76751. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000263301 0.000764315 -0.001117363 2 6 0.000050112 0.000048025 0.000200848 3 1 -0.000019430 0.000071103 0.000065069 4 1 0.000021041 -0.000070013 -0.000037979 5 6 0.000075657 0.000142551 -0.000095594 6 1 -0.000000828 0.000018579 -0.000030383 7 1 0.000093448 0.000054403 -0.000032135 8 6 -0.000227261 -0.000186556 0.000085609 9 1 -0.000043462 -0.000047630 -0.000000095 10 1 -0.000033520 0.000025680 0.000000196 11 15 0.000020291 0.000223694 0.000328846 12 46 -0.000547737 -0.001572895 0.001152379 13 6 -0.000297112 -0.000621022 -0.000030432 14 6 0.000159020 0.000151628 -0.000005767 15 6 0.000040922 0.000094466 -0.000159172 16 6 0.000029054 0.000103717 -0.000015571 17 1 -0.000041251 -0.000008437 -0.000035832 18 6 0.000091096 -0.000045441 -0.000013023 19 1 0.000016789 -0.000009314 0.000067782 20 6 -0.000040424 0.000009031 0.000004505 21 1 -0.000010861 -0.000000420 0.000007013 22 1 -0.000004937 0.000002501 0.000013648 23 1 -0.000002644 -0.000007554 0.000007199 24 6 0.000270990 0.000145438 0.000049856 25 6 0.000089000 -0.000014216 0.000107221 26 6 -0.000196022 0.000043059 0.000148447 27 6 0.000000528 -0.000038582 0.000060878 28 1 -0.000102288 0.000011077 -0.000035213 29 6 0.000058550 -0.000026795 -0.000035402 30 1 -0.000073892 -0.000039829 -0.000031231 31 6 0.000006291 0.000010997 -0.000047967 32 1 -0.000009750 -0.000001157 -0.000016757 33 1 0.000015908 0.000018250 0.000001385 34 1 0.000007129 0.000005413 0.000005166 35 6 0.000075461 -0.000033479 -0.000094687 36 6 -0.000063697 -0.000000370 -0.000016525 37 6 0.000016741 0.000126499 -0.000049020 38 6 0.000048702 0.000046020 0.000006585 39 1 0.000069267 -0.000003692 0.000015781 40 6 -0.000053832 -0.000043703 0.000042163 41 1 -0.000006547 -0.000061178 -0.000001896 42 6 -0.000005797 0.000010601 -0.000068427 43 1 -0.000000510 0.000004177 0.000014237 44 1 -0.000001677 0.000003170 -0.000006110 45 1 -0.000003894 -0.000003582 0.000015626 46 6 0.000003011 0.000070630 -0.000064019 47 6 0.000119517 -0.000011112 0.000063410 48 6 -0.000030576 0.000000974 -0.000121878 49 6 -0.000025446 0.000051990 0.000012522 50 1 -0.000019687 -0.000064030 0.000020256 51 6 -0.000083204 0.000038002 0.000009771 52 1 -0.000173976 0.000064500 -0.000011510 53 6 0.000048922 -0.000047482 -0.000012080 54 1 0.000004986 -0.000010902 -0.000011310 55 1 -0.000027680 0.000011753 -0.000010276 56 1 0.000017939 0.000004924 0.000008601 57 6 -0.000045904 0.000373712 0.000223087 58 6 0.000067817 -0.000178836 0.000033459 59 6 0.000140921 -0.000237025 -0.000028378 60 6 -0.000052524 0.000021103 0.000003991 61 1 -0.000104634 0.000095930 0.000141359 62 6 -0.000008775 -0.000051810 -0.000108305 63 1 -0.000038340 0.000071914 0.000027787 64 6 -0.000005761 -0.000033383 0.000022782 65 1 0.000026832 -0.000003801 -0.000008542 66 1 0.000002559 -0.000006807 -0.000007982 67 1 0.000018732 -0.000002964 0.000010607 68 35 0.000433348 0.000544187 -0.000617204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572895 RMS 0.000205112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699574 RMS 0.000120827 Search for a local minimum. Step number 23 out of a maximum of 408 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 21 22 23 DE= -7.55D-05 DEPred=-5.31D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4664D+00 3.1522D-01 Trust test= 1.42D+00 RLast= 1.05D-01 DXMaxT set to 8.72D-01 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00105 0.00267 0.00343 0.00469 0.00591 Eigenvalues --- 0.00673 0.00711 0.01072 0.01162 0.01422 Eigenvalues --- 0.01481 0.01575 0.01624 0.01755 0.01798 Eigenvalues --- 0.01921 0.02017 0.02027 0.02054 0.02058 Eigenvalues --- 0.02074 0.02079 0.02081 0.02083 0.02089 Eigenvalues --- 0.02093 0.02101 0.02106 0.02107 0.02117 Eigenvalues --- 0.02123 0.02123 0.02124 0.02132 0.02134 Eigenvalues --- 0.02137 0.02138 0.02141 0.02141 0.02144 Eigenvalues --- 0.02145 0.02149 0.02151 0.02152 0.02164 Eigenvalues --- 0.02166 0.02168 0.02177 0.02185 0.02191 Eigenvalues --- 0.02203 0.02225 0.02245 0.02470 0.02580 Eigenvalues --- 0.02784 0.02960 0.03360 0.03827 0.04266 Eigenvalues --- 0.04625 0.04719 0.05233 0.05642 0.06130 Eigenvalues --- 0.06959 0.07280 0.07907 0.08218 0.08399 Eigenvalues --- 0.08739 0.09280 0.09796 0.10416 0.11110 Eigenvalues --- 0.12471 0.12609 0.13819 0.14485 0.15152 Eigenvalues --- 0.15676 0.15904 0.15953 0.15983 0.15988 Eigenvalues --- 0.15994 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16008 0.16010 0.16017 Eigenvalues --- 0.16043 0.16048 0.16086 0.16192 0.16259 Eigenvalues --- 0.16878 0.17781 0.18537 0.20083 0.21337 Eigenvalues --- 0.21844 0.21917 0.21996 0.21999 0.22002 Eigenvalues --- 0.22003 0.22016 0.22026 0.22037 0.22051 Eigenvalues --- 0.22098 0.22760 0.23367 0.23446 0.23522 Eigenvalues --- 0.23559 0.23711 0.23992 0.24302 0.24341 Eigenvalues --- 0.25730 0.26918 0.27696 0.27971 0.29857 Eigenvalues --- 0.32292 0.33452 0.33854 0.33943 0.34058 Eigenvalues --- 0.34237 0.34354 0.34503 0.34797 0.35009 Eigenvalues --- 0.35040 0.35066 0.35095 0.35125 0.35184 Eigenvalues --- 0.35194 0.35244 0.35266 0.35267 0.35278 Eigenvalues --- 0.35286 0.35357 0.35411 0.35463 0.35483 Eigenvalues --- 0.35533 0.35767 0.35866 0.35947 0.36192 Eigenvalues --- 0.36304 0.36926 0.38397 0.40986 0.41478 Eigenvalues --- 0.41622 0.41724 0.41796 0.41810 0.41829 Eigenvalues --- 0.41942 0.42045 0.42625 0.44751 0.45057 Eigenvalues --- 0.45140 0.45257 0.45418 0.45543 0.45676 Eigenvalues --- 0.45701 0.45793 0.45960 0.46089 0.46218 Eigenvalues --- 0.46260 0.46307 0.46366 0.46591 0.46600 Eigenvalues --- 0.46782 0.46916 0.49050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.49442283D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61996 0.07114 -1.12506 -0.64899 1.24326 RFO-DIIS coefs: -0.01230 -0.09646 0.09864 -0.28066 0.13047 Iteration 1 RMS(Cart)= 0.02137396 RMS(Int)= 0.00011362 Iteration 2 RMS(Cart)= 0.00017694 RMS(Int)= 0.00005972 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52319 0.00018 0.00076 0.00090 0.00172 3.52491 R2 4.32975 -0.00009 -0.00019 0.00097 0.00095 4.33069 R3 3.45380 0.00009 -0.00015 0.00146 0.00130 3.45510 R4 3.44969 0.00002 0.00116 -0.00082 0.00034 3.45003 R5 2.06959 -0.00001 0.00000 -0.00016 -0.00016 2.06943 R6 2.06948 -0.00005 -0.00010 -0.00014 -0.00024 2.06924 R7 2.90162 0.00013 -0.00025 0.00018 -0.00018 2.90145 R8 2.07145 -0.00002 -0.00005 -0.00005 -0.00010 2.07136 R9 2.06901 0.00004 -0.00032 0.00033 0.00001 2.06902 R10 2.90103 0.00033 -0.00065 0.00201 0.00123 2.90226 R11 2.06853 0.00002 -0.00050 0.00016 -0.00034 2.06820 R12 2.07002 -0.00003 -0.00003 -0.00008 -0.00011 2.06991 R13 3.51239 0.00001 0.00044 -0.00069 -0.00038 3.51201 R14 4.53887 0.00020 -0.00107 0.00242 0.00138 4.54025 R15 3.44859 -0.00010 0.00054 -0.00115 -0.00060 3.44799 R16 3.46887 0.00019 0.00020 -0.00079 -0.00058 3.46829 R17 3.86273 -0.00020 0.00331 -0.00241 0.00090 3.86363 R18 4.72863 -0.00018 -0.00179 -0.00059 -0.00238 4.72625 R19 2.64509 0.00014 -0.00020 0.00050 0.00029 2.64539 R20 2.65047 -0.00010 -0.00049 -0.00036 -0.00086 2.64961 R21 2.63661 -0.00008 -0.00011 -0.00020 -0.00031 2.63630 R22 2.05014 -0.00001 0.00019 -0.00042 -0.00023 2.04991 R23 2.63340 0.00009 0.00004 0.00028 0.00032 2.63372 R24 2.05444 -0.00003 0.00031 -0.00036 -0.00005 2.05439 R25 2.63733 0.00003 0.00029 -0.00027 0.00002 2.63734 R26 2.05197 -0.00001 0.00008 -0.00002 0.00006 2.05203 R27 2.63898 0.00002 -0.00017 0.00010 -0.00006 2.63892 R28 2.05154 0.00000 0.00000 0.00001 0.00001 2.05154 R29 2.05180 0.00001 -0.00008 0.00002 -0.00006 2.05175 R30 2.65069 -0.00002 -0.00016 0.00000 -0.00016 2.65053 R31 2.65384 -0.00022 -0.00048 -0.00048 -0.00096 2.65288 R32 2.63591 -0.00003 0.00001 -0.00006 -0.00005 2.63587 R33 2.04830 0.00006 0.00041 0.00013 0.00054 2.04884 R34 2.63226 0.00005 0.00014 -0.00005 0.00009 2.63235 R35 2.04756 0.00001 0.00053 -0.00046 0.00007 2.04763 R36 2.63647 0.00004 -0.00022 0.00027 0.00005 2.63652 R37 2.05190 0.00000 0.00002 0.00000 0.00003 2.05193 R38 2.63760 0.00002 -0.00009 0.00006 -0.00003 2.63757 R39 2.05096 0.00001 0.00000 0.00002 0.00002 2.05098 R40 2.05189 0.00000 -0.00009 0.00003 -0.00006 2.05183 R41 2.64906 -0.00004 0.00036 -0.00043 -0.00008 2.64898 R42 2.65486 0.00005 -0.00025 0.00018 -0.00007 2.65479 R43 2.63716 -0.00005 -0.00007 -0.00013 -0.00021 2.63695 R44 2.04920 0.00005 0.00000 0.00025 0.00026 2.04945 R45 2.63161 0.00005 0.00009 0.00006 0.00014 2.63175 R46 2.04606 -0.00002 0.00055 0.00002 0.00057 2.04663 R47 2.63504 0.00004 0.00016 0.00013 0.00029 2.63533 R48 2.05206 0.00001 -0.00009 0.00005 -0.00004 2.05202 R49 2.63840 -0.00003 -0.00024 0.00004 -0.00020 2.63820 R50 2.05145 0.00001 -0.00003 0.00003 0.00000 2.05145 R51 2.05197 0.00001 -0.00013 0.00005 -0.00009 2.05188 R52 2.65015 -0.00005 0.00002 -0.00029 -0.00027 2.64988 R53 2.65035 0.00002 0.00010 -0.00065 -0.00055 2.64979 R54 2.63387 -0.00000 0.00002 0.00001 0.00003 2.63390 R55 2.05157 0.00006 0.00009 0.00017 0.00026 2.05182 R56 2.63648 0.00006 0.00019 0.00021 0.00040 2.63688 R57 2.05206 -0.00018 0.00019 -0.00015 0.00003 2.05209 R58 2.64039 -0.00006 -0.00006 0.00010 0.00004 2.64042 R59 2.05221 -0.00001 0.00011 -0.00005 0.00006 2.05227 R60 2.63626 -0.00009 0.00027 -0.00022 0.00005 2.63631 R61 2.05182 -0.00001 0.00001 -0.00002 -0.00001 2.05181 R62 2.05211 -0.00001 -0.00002 -0.00001 -0.00003 2.05209 R63 2.63903 -0.00000 -0.00008 0.00033 0.00025 2.63928 R64 2.64763 -0.00006 -0.00039 0.00013 -0.00026 2.64737 R65 2.64564 -0.00003 -0.00058 -0.00001 -0.00059 2.64506 R66 2.04821 0.00004 -0.00075 0.00049 -0.00027 2.04794 R67 2.63774 0.00008 -0.00031 -0.00018 -0.00049 2.63726 R68 2.05215 0.00007 -0.00017 0.00028 0.00011 2.05226 R69 2.63689 -0.00001 0.00016 0.00011 0.00027 2.63716 R70 2.05441 0.00002 -0.00031 0.00020 -0.00011 2.05430 R71 2.63919 0.00004 -0.00031 0.00040 0.00009 2.63928 R72 2.05421 0.00001 0.00011 -0.00002 0.00008 2.05429 R73 2.05296 0.00001 -0.00014 0.00002 -0.00012 2.05283 A1 2.06581 -0.00003 0.00179 -0.00127 0.00088 2.06669 A2 1.73490 0.00030 0.00093 0.00001 0.00076 1.73565 A3 1.82438 -0.00029 -0.00446 0.00147 -0.00313 1.82125 A4 1.97436 -0.00029 0.00173 -0.00111 0.00058 1.97494 A5 1.98654 0.00040 -0.00007 0.00128 0.00113 1.98767 A6 1.84930 -0.00011 -0.00034 -0.00038 -0.00058 1.84872 A7 1.82568 0.00010 0.00243 -0.00019 0.00218 1.82786 A8 1.86064 -0.00007 0.00014 -0.00030 -0.00032 1.86032 A9 2.07238 -0.00001 -0.00175 -0.00022 -0.00167 2.07071 A10 1.86018 -0.00002 0.00028 -0.00035 -0.00003 1.86015 A11 1.90293 -0.00007 0.00001 -0.00018 -0.00027 1.90267 A12 1.92912 0.00008 -0.00076 0.00115 0.00031 1.92944 A13 1.87236 0.00000 0.00109 -0.00067 0.00044 1.87280 A14 1.94526 0.00001 -0.00008 -0.00085 -0.00091 1.94435 A15 1.99239 -0.00014 -0.00169 0.00080 -0.00096 1.99143 A16 1.84882 -0.00003 0.00129 -0.00067 0.00061 1.84942 A17 1.88548 0.00002 0.00024 0.00009 0.00031 1.88579 A18 1.91252 0.00013 -0.00056 0.00116 0.00067 1.91319 A19 1.92216 0.00013 -0.00003 0.00094 0.00089 1.92305 A20 1.91185 -0.00010 0.00002 0.00042 0.00043 1.91228 A21 1.97083 0.00002 -0.00110 -0.00074 -0.00179 1.96904 A22 1.87834 -0.00001 0.00084 -0.00095 -0.00010 1.87824 A23 1.88713 -0.00010 -0.00061 0.00062 -0.00000 1.88713 A24 1.89097 0.00006 0.00099 -0.00033 0.00064 1.89161 A25 2.04129 -0.00007 -0.00054 -0.00025 -0.00065 2.04063 A26 1.80247 0.00013 -0.00069 0.00222 0.00141 1.80388 A27 1.74873 -0.00012 0.00023 0.00009 0.00030 1.74903 A28 2.15874 -0.00011 -0.00208 -0.00231 -0.00449 2.15425 A29 1.83970 0.00040 0.00312 0.00248 0.00560 1.84530 A30 1.81871 -0.00026 0.00080 -0.00211 -0.00126 1.81745 A31 1.65754 0.00008 -0.00080 0.00061 0.00015 1.65769 A32 1.50719 -0.00011 -0.00032 -0.00070 -0.00126 1.50592 A33 3.02178 -0.00035 0.00219 -0.00179 0.00025 3.02202 A34 2.93002 0.00039 0.01282 -0.00314 0.00966 2.93968 A35 1.59312 0.00025 0.00015 0.00141 0.00139 1.59452 A36 1.53815 -0.00021 -0.00111 -0.00107 -0.00178 1.53636 A37 2.14022 -0.00055 -0.00214 -0.00100 -0.00311 2.13711 A38 2.05443 0.00050 0.00177 0.00175 0.00356 2.05799 A39 2.08615 0.00005 0.00052 -0.00076 -0.00023 2.08592 A40 2.09543 0.00003 0.00002 0.00062 0.00062 2.09606 A41 2.09436 -0.00007 -0.00121 0.00052 -0.00069 2.09367 A42 2.09330 0.00004 0.00117 -0.00110 0.00008 2.09338 A43 2.09904 -0.00008 -0.00044 0.00028 -0.00017 2.09887 A44 2.08119 0.00008 0.00081 -0.00041 0.00040 2.08159 A45 2.10268 0.00000 -0.00037 0.00015 -0.00021 2.10247 A46 2.09787 -0.00006 -0.00041 -0.00002 -0.00044 2.09744 A47 2.08917 0.00003 0.00034 -0.00015 0.00020 2.08937 A48 2.09614 0.00003 0.00007 0.00017 0.00024 2.09638 A49 2.09413 0.00003 0.00015 0.00020 0.00035 2.09447 A50 2.09054 -0.00001 -0.00005 -0.00006 -0.00011 2.09043 A51 2.09841 -0.00001 -0.00010 -0.00014 -0.00024 2.09817 A52 2.09369 0.00004 0.00017 -0.00031 -0.00013 2.09355 A53 2.09454 -0.00001 -0.00002 0.00029 0.00026 2.09480 A54 2.09495 -0.00003 -0.00015 0.00003 -0.00012 2.09483 A55 2.10540 -0.00003 -0.00155 0.00148 -0.00007 2.10533 A56 2.09336 -0.00004 0.00204 -0.00187 0.00018 2.09354 A57 2.07993 0.00007 -0.00023 0.00036 0.00014 2.08007 A58 2.10228 -0.00004 0.00022 -0.00062 -0.00040 2.10187 A59 2.10325 0.00004 0.00024 0.00034 0.00059 2.10383 A60 2.07765 0.00000 -0.00045 0.00026 -0.00019 2.07746 A61 2.09627 0.00003 0.00015 0.00032 0.00047 2.09674 A62 2.09842 -0.00006 0.00055 -0.00066 -0.00012 2.09829 A63 2.08842 0.00002 -0.00072 0.00034 -0.00039 2.08804 A64 2.09535 0.00001 -0.00001 0.00037 0.00036 2.09570 A65 2.08839 -0.00000 0.00001 -0.00009 -0.00009 2.08830 A66 2.09945 -0.00001 0.00001 -0.00028 -0.00027 2.09918 A67 2.10198 -0.00005 0.00005 -0.00042 -0.00037 2.10161 A68 2.08082 0.00005 0.00034 0.00032 0.00065 2.08147 A69 2.10024 0.00000 -0.00038 0.00012 -0.00026 2.09998 A70 2.09049 -0.00002 -0.00017 -0.00002 -0.00019 2.09030 A71 2.09587 0.00000 0.00007 0.00002 0.00009 2.09596 A72 2.09682 0.00002 0.00009 0.00000 0.00009 2.09692 A73 2.12957 -0.00007 0.00025 0.00099 0.00125 2.13082 A74 2.07318 0.00004 0.00000 -0.00153 -0.00153 2.07165 A75 2.07943 0.00003 -0.00034 0.00062 0.00028 2.07971 A76 2.10161 -0.00000 0.00010 -0.00036 -0.00026 2.10135 A77 2.10616 -0.00003 0.00054 -0.00049 0.00005 2.10622 A78 2.07541 0.00003 -0.00064 0.00085 0.00021 2.07561 A79 2.09763 -0.00003 0.00027 -0.00033 -0.00006 2.09758 A80 2.08970 0.00005 -0.00060 0.00028 -0.00032 2.08938 A81 2.09576 -0.00002 0.00033 0.00003 0.00036 2.09612 A82 2.09642 0.00001 0.00007 0.00004 0.00011 2.09653 A83 2.08829 -0.00001 -0.00012 0.00003 -0.00009 2.08820 A84 2.09847 -0.00000 0.00005 -0.00007 -0.00002 2.09845 A85 2.10080 -0.00001 0.00005 -0.00019 -0.00014 2.10066 A86 2.08519 -0.00000 -0.00019 0.00012 -0.00007 2.08512 A87 2.09715 0.00001 0.00014 0.00007 0.00021 2.09736 A88 2.09040 0.00001 -0.00015 0.00022 0.00006 2.09046 A89 2.09598 -0.00001 0.00026 -0.00031 -0.00005 2.09593 A90 2.09680 0.00001 -0.00011 0.00009 -0.00002 2.09678 A91 2.12611 -0.00062 -0.00115 -0.00110 -0.00225 2.12386 A92 2.07463 0.00070 0.00136 0.00034 0.00169 2.07631 A93 2.08039 -0.00008 -0.00017 0.00075 0.00058 2.08097 A94 2.09961 0.00010 0.00043 -0.00032 0.00011 2.09972 A95 2.09025 -0.00008 0.00015 -0.00035 -0.00020 2.09005 A96 2.09323 -0.00001 -0.00056 0.00063 0.00007 2.09330 A97 2.10161 -0.00001 -0.00028 -0.00034 -0.00062 2.10098 A98 2.08560 0.00004 0.00096 -0.00150 -0.00055 2.08506 A99 2.09592 -0.00002 -0.00069 0.00187 0.00117 2.09710 A100 2.09710 -0.00004 -0.00015 -0.00027 -0.00043 2.09667 A101 2.09058 0.00001 -0.00013 0.00024 0.00011 2.09069 A102 2.09550 0.00002 0.00028 0.00004 0.00032 2.09582 A103 2.09480 0.00004 0.00040 -0.00019 0.00021 2.09501 A104 2.08753 0.00001 -0.00018 0.00050 0.00032 2.08785 A105 2.10082 -0.00005 -0.00022 -0.00031 -0.00053 2.10029 A106 2.09281 -0.00000 -0.00024 0.00038 0.00014 2.09296 A107 2.09412 0.00001 0.00020 -0.00012 0.00008 2.09421 A108 2.09623 -0.00001 0.00003 -0.00026 -0.00023 2.09600 A109 2.19178 -0.00070 -0.00531 0.00097 -0.00434 2.18743 A110 2.01804 0.00067 0.00546 -0.00108 0.00437 2.02241 A111 2.07287 0.00003 -0.00020 0.00023 0.00003 2.07290 A112 2.10419 0.00002 0.00034 -0.00024 0.00010 2.10429 A113 2.10257 -0.00019 -0.00266 0.00035 -0.00231 2.10026 A114 2.07629 0.00016 0.00234 -0.00011 0.00224 2.07853 A115 2.10769 -0.00003 -0.00001 0.00010 0.00009 2.10778 A116 2.09443 -0.00000 -0.00090 -0.00065 -0.00156 2.09287 A117 2.08105 0.00003 0.00093 0.00054 0.00146 2.08251 A118 2.10004 -0.00002 -0.00024 0.00010 -0.00015 2.09990 A119 2.08689 0.00003 0.00003 0.00006 0.00009 2.08698 A120 2.09625 -0.00001 0.00021 -0.00015 0.00005 2.09630 A121 2.09761 -0.00002 0.00016 -0.00019 -0.00003 2.09758 A122 2.08903 0.00001 -0.00028 0.00020 -0.00008 2.08895 A123 2.09654 0.00000 0.00013 -0.00001 0.00012 2.09665 A124 2.08347 0.00001 -0.00007 0.00015 0.00007 2.08354 A125 2.09986 -0.00002 0.00000 -0.00024 -0.00024 2.09962 A126 2.09979 0.00000 0.00008 0.00012 0.00019 2.09998 D1 1.49944 -0.00013 0.00926 -0.00316 0.00613 1.50557 D2 -2.81727 -0.00014 0.01066 -0.00375 0.00691 -2.81037 D3 -0.62661 -0.00010 0.00842 -0.00262 0.00579 -0.62081 D4 -0.64385 0.00003 0.00536 -0.00107 0.00435 -0.63951 D5 1.32262 0.00002 0.00676 -0.00167 0.00513 1.32774 D6 -2.76990 0.00006 0.00452 -0.00053 0.00401 -2.76589 D7 -2.55178 0.00013 0.00659 -0.00106 0.00555 -2.54624 D8 -0.58531 0.00012 0.00799 -0.00166 0.00633 -0.57899 D9 1.60535 0.00016 0.00575 -0.00053 0.00521 1.61057 D10 0.18718 -0.00001 -0.00885 0.00248 -0.00626 0.18091 D11 3.11786 0.00038 0.00406 -0.00071 0.00335 3.12121 D12 -2.52640 -0.00024 -0.03828 -0.00546 -0.04377 -2.57017 D13 2.20510 0.00014 -0.00493 0.00067 -0.00413 2.20098 D14 -1.14740 0.00053 0.00797 -0.00252 0.00549 -1.14191 D15 -0.50847 -0.00009 -0.03436 -0.00727 -0.04164 -0.55011 D16 -1.96596 0.00006 -0.00394 0.00029 -0.00359 -1.96954 D17 0.96473 0.00045 0.00896 -0.00290 0.00603 0.97075 D18 1.60366 -0.00017 -0.03337 -0.00766 -0.04110 1.56256 D19 -1.40417 0.00006 0.00717 -0.00554 0.00179 -1.40239 D20 1.66285 0.00012 0.01099 -0.00583 0.00532 1.66817 D21 2.67185 0.00005 0.00354 -0.00344 -0.00007 2.67178 D22 -0.54432 0.00011 0.00736 -0.00372 0.00347 -0.54085 D23 0.48374 -0.00018 0.00260 -0.00406 -0.00146 0.48228 D24 -2.73242 -0.00012 0.00642 -0.00435 0.00207 -2.73035 D25 -0.59847 0.00011 0.00438 -0.00157 0.00265 -0.59582 D26 2.64571 0.00008 0.00126 -0.00127 -0.00017 2.64555 D27 1.68103 0.00012 0.00308 -0.00112 0.00209 1.68312 D28 -1.35797 0.00010 -0.00003 -0.00083 -0.00073 -1.35870 D29 -2.42157 -0.00007 0.00509 -0.00198 0.00315 -2.41842 D30 0.82262 -0.00010 0.00197 -0.00168 0.00033 0.82295 D31 -2.94228 0.00003 -0.00042 0.00194 0.00156 -2.94072 D32 -0.92581 0.00001 0.00171 0.00029 0.00206 -0.92375 D33 1.25256 0.00009 -0.00044 0.00180 0.00146 1.25401 D34 1.25422 -0.00003 -0.00244 0.00250 0.00003 1.25425 D35 -3.01250 -0.00005 -0.00031 0.00085 0.00053 -3.01197 D36 -0.83413 0.00003 -0.00246 0.00236 -0.00007 -0.83420 D37 -0.78503 -0.00001 -0.00236 0.00238 0.00005 -0.78498 D38 1.23145 -0.00003 -0.00022 0.00073 0.00054 1.23199 D39 -2.87337 0.00005 -0.00238 0.00223 -0.00006 -2.87343 D40 2.82574 -0.00006 -0.00459 -0.00105 -0.00565 2.82009 D41 0.76313 -0.00006 -0.00560 -0.00070 -0.00632 0.75681 D42 -1.34596 -0.00009 -0.00614 -0.00008 -0.00624 -1.35220 D43 0.74479 0.00000 -0.00508 -0.00076 -0.00582 0.73897 D44 -1.31782 0.00000 -0.00609 -0.00042 -0.00649 -1.32431 D45 2.85628 -0.00002 -0.00663 0.00020 -0.00641 2.84987 D46 -1.26178 -0.00005 -0.00644 -0.00063 -0.00706 -1.26884 D47 2.95880 -0.00005 -0.00745 -0.00029 -0.00773 2.95107 D48 0.84971 -0.00007 -0.00799 0.00033 -0.00765 0.84206 D49 0.83843 0.00003 0.00151 -0.00008 0.00145 0.83989 D50 -3.01168 -0.00006 -0.00290 -0.00138 -0.00429 -3.01597 D51 -1.13767 -0.00034 -0.00216 -0.00300 -0.00516 -1.14284 D52 2.96971 0.00014 0.00031 0.00106 0.00141 2.97112 D53 -0.88040 0.00004 -0.00410 -0.00023 -0.00434 -0.88473 D54 0.99361 -0.00024 -0.00335 -0.00185 -0.00521 0.98840 D55 -1.28250 0.00010 0.00151 0.00010 0.00163 -1.28087 D56 1.15058 0.00000 -0.00290 -0.00120 -0.00412 1.14646 D57 3.02458 -0.00028 -0.00216 -0.00282 -0.00499 3.01959 D58 -0.29203 0.00002 0.00501 -0.00186 0.00330 -0.28873 D59 -1.96401 -0.00004 0.00285 0.00039 0.00322 -1.96079 D60 2.79991 -0.00010 0.00939 -0.00174 0.00751 2.80743 D61 -2.56857 0.00003 0.00963 -0.00251 0.00725 -2.56132 D62 2.04264 -0.00003 0.00747 -0.00026 0.00717 2.04981 D63 0.52338 -0.00009 0.01401 -0.00238 0.01146 0.53484 D64 1.63220 0.00010 0.00709 -0.00028 0.00697 1.63917 D65 -0.03978 0.00004 0.00493 0.00197 0.00689 -0.03289 D66 -1.55903 -0.00002 0.01147 -0.00015 0.01118 -1.54786 D67 -0.44814 -0.00004 -0.00754 0.00134 -0.00625 -0.45439 D68 2.74198 -0.00006 -0.00566 -0.00054 -0.00624 2.73573 D69 1.92217 -0.00011 -0.01147 0.00124 -0.01017 1.91200 D70 -1.17090 -0.00013 -0.00959 -0.00063 -0.01016 -1.18107 D71 -2.26883 0.00013 -0.00781 0.00118 -0.00664 -2.27547 D72 0.92129 0.00011 -0.00593 -0.00070 -0.00663 0.91465 D73 -1.26404 0.00007 0.01983 0.00228 0.02218 -1.24186 D74 1.80808 0.00007 0.02021 0.00217 0.02246 1.83054 D75 2.89290 0.00005 0.01908 0.00157 0.02061 2.91351 D76 -0.31816 0.00005 0.01946 0.00146 0.02089 -0.29727 D77 0.59698 0.00010 0.01936 0.00412 0.02344 0.62042 D78 -2.61408 0.00011 0.01975 0.00401 0.02372 -2.59036 D79 1.34957 -0.00011 0.00414 0.00005 0.00401 1.35358 D80 -1.75766 -0.00018 0.00616 -0.00408 0.00191 -1.75575 D81 3.03745 -0.00006 0.00530 -0.00182 0.00350 3.04096 D82 -0.06978 -0.00013 0.00732 -0.00595 0.00140 -0.06838 D83 -1.72064 0.00004 -0.00153 0.00065 -0.00074 -1.72138 D84 1.45531 -0.00004 0.00049 -0.00347 -0.00284 1.45247 D85 3.07605 0.00005 0.00414 -0.00122 0.00287 3.07892 D86 -0.08036 0.00004 0.00186 0.00217 0.00398 -0.07638 D87 0.01033 -0.00002 0.00015 -0.00103 -0.00088 0.00946 D88 3.13711 -0.00003 -0.00213 0.00236 0.00024 3.13735 D89 -3.07174 -0.00002 -0.00405 0.00184 -0.00226 -3.07399 D90 0.09495 -0.00004 -0.00392 0.00070 -0.00326 0.09169 D91 -0.00232 0.00001 -0.00051 0.00155 0.00104 -0.00128 D92 -3.11882 -0.00001 -0.00038 0.00041 0.00003 -3.11879 D93 -0.00957 0.00002 0.00057 -0.00018 0.00038 -0.00919 D94 3.13074 0.00001 -0.00073 0.00199 0.00126 3.13200 D95 -3.13635 0.00003 0.00287 -0.00358 -0.00073 -3.13708 D96 0.00396 0.00002 0.00156 -0.00141 0.00015 0.00411 D97 -0.00649 0.00001 0.00015 -0.00084 -0.00070 -0.00719 D98 -3.13215 -0.00001 0.00060 -0.00152 -0.00092 -3.13307 D99 3.10970 0.00003 0.00005 0.00030 0.00033 3.11002 D100 -0.01596 0.00001 0.00050 -0.00038 0.00011 -0.01585 D101 0.00072 0.00000 -0.00094 0.00089 -0.00004 0.00068 D102 3.13757 -0.00000 -0.00099 0.00156 0.00057 3.13814 D103 -3.13958 0.00001 0.00037 -0.00130 -0.00093 -3.14051 D104 -0.00274 0.00001 0.00032 -0.00062 -0.00031 -0.00304 D105 0.00731 -0.00002 0.00057 -0.00038 0.00020 0.00751 D106 -3.12954 -0.00001 0.00063 -0.00105 -0.00042 -3.12996 D107 3.13289 0.00001 0.00012 0.00030 0.00042 3.13331 D108 -0.00396 0.00001 0.00018 -0.00037 -0.00020 -0.00415 D109 -3.04591 -0.00004 -0.00499 0.00079 -0.00416 -3.05007 D110 0.09101 -0.00006 -0.00362 -0.00271 -0.00631 0.08470 D111 -0.00613 -0.00002 -0.00173 0.00037 -0.00136 -0.00750 D112 3.13079 -0.00005 -0.00037 -0.00313 -0.00351 3.12728 D113 3.05370 0.00004 0.00369 -0.00029 0.00343 3.05713 D114 -0.07511 0.00005 0.00793 -0.00099 0.00696 -0.06815 D115 0.01320 0.00003 0.00073 -0.00006 0.00067 0.01387 D116 -3.11561 0.00004 0.00498 -0.00076 0.00420 -3.11141 D117 -0.00156 0.00000 0.00104 -0.00055 0.00049 -0.00107 D118 -3.14145 -0.00001 0.00060 -0.00127 -0.00067 3.14107 D119 -3.13855 0.00003 -0.00030 0.00290 0.00260 -3.13595 D120 0.00475 0.00002 -0.00074 0.00218 0.00144 0.00618 D121 -0.01267 -0.00001 0.00095 -0.00005 0.00090 -0.01177 D122 -3.13619 -0.00001 0.00050 -0.00058 -0.00008 -3.13627 D123 3.11622 -0.00002 -0.00325 0.00064 -0.00260 3.11361 D124 -0.00730 -0.00002 -0.00370 0.00011 -0.00359 -0.01089 D125 0.00225 0.00001 0.00065 0.00043 0.00108 0.00333 D126 3.13974 0.00001 0.00001 0.00017 0.00017 3.13992 D127 -3.14106 0.00002 0.00110 0.00115 0.00226 -3.13881 D128 -0.00357 0.00002 0.00045 0.00089 0.00135 -0.00222 D129 0.00488 -0.00001 -0.00165 -0.00013 -0.00179 0.00309 D130 -3.13261 -0.00000 -0.00101 0.00013 -0.00088 -3.13349 D131 3.12819 -0.00001 -0.00119 0.00041 -0.00078 3.12741 D132 -0.00930 -0.00000 -0.00055 0.00067 0.00012 -0.00917 D133 -3.10173 -0.00002 0.00194 -0.00269 -0.00075 -3.10248 D134 0.04232 -0.00003 0.00161 -0.00356 -0.00195 0.04037 D135 -0.00882 -0.00000 0.00006 -0.00087 -0.00081 -0.00963 D136 3.13523 -0.00002 -0.00027 -0.00174 -0.00201 3.13322 D137 3.10801 0.00002 -0.00155 0.00229 0.00074 3.10875 D138 -0.01945 0.00003 -0.00215 0.00441 0.00226 -0.01719 D139 0.01352 0.00000 0.00026 0.00046 0.00072 0.01424 D140 -3.11394 0.00002 -0.00034 0.00258 0.00224 -3.11170 D141 0.00015 0.00000 -0.00021 0.00048 0.00027 0.00042 D142 -3.13887 -0.00000 -0.00025 0.00029 0.00004 -3.13883 D143 3.13933 0.00001 0.00011 0.00134 0.00145 3.14078 D144 0.00031 0.00001 0.00007 0.00115 0.00122 0.00153 D145 -0.00960 -0.00000 -0.00044 0.00035 -0.00009 -0.00969 D146 -3.14110 0.00000 -0.00051 0.00046 -0.00006 -3.14116 D147 3.11781 -0.00002 0.00016 -0.00178 -0.00162 3.11619 D148 -0.01368 -0.00001 0.00008 -0.00168 -0.00159 -0.01528 D149 0.00392 0.00000 0.00004 0.00032 0.00037 0.00429 D150 -3.14133 -0.00000 -0.00007 -0.00015 -0.00022 -3.14155 D151 -3.14026 0.00001 0.00008 0.00052 0.00060 -3.13966 D152 -0.00233 0.00000 -0.00003 0.00004 0.00001 -0.00231 D153 0.00081 -0.00000 0.00028 -0.00074 -0.00046 0.00035 D154 -3.13712 0.00000 0.00039 -0.00026 0.00013 -3.13700 D155 3.13223 -0.00001 0.00036 -0.00084 -0.00049 3.13175 D156 -0.00570 -0.00000 0.00047 -0.00037 0.00010 -0.00560 D157 3.06948 0.00000 -0.00280 0.00195 -0.00084 3.06864 D158 -0.08727 0.00001 -0.00144 -0.00063 -0.00207 -0.08933 D159 -0.00242 -0.00003 -0.00324 0.00208 -0.00117 -0.00359 D160 3.12402 -0.00003 -0.00188 -0.00051 -0.00239 3.12163 D161 -3.06432 0.00004 0.00229 -0.00158 0.00072 -3.06361 D162 0.08806 0.00004 0.00466 -0.00405 0.00062 0.08868 D163 0.00965 0.00002 0.00264 -0.00176 0.00088 0.01052 D164 -3.12116 0.00002 0.00501 -0.00423 0.00078 -3.12038 D165 -0.00522 0.00002 0.00129 -0.00110 0.00019 -0.00503 D166 3.13466 0.00001 0.00127 -0.00175 -0.00049 3.13417 D167 -3.13163 0.00002 -0.00008 0.00150 0.00142 -3.13021 D168 0.00825 0.00000 -0.00010 0.00084 0.00074 0.00899 D169 -0.00924 0.00000 -0.00008 0.00047 0.00039 -0.00885 D170 3.14052 -0.00000 -0.00009 0.00020 0.00011 3.14063 D171 3.12150 0.00000 -0.00245 0.00293 0.00048 3.12198 D172 -0.01192 -0.00000 -0.00246 0.00266 0.00020 -0.01173 D173 0.00568 0.00000 0.00131 -0.00022 0.00109 0.00677 D174 3.14025 0.00000 0.00015 0.00058 0.00073 3.14098 D175 -3.13419 0.00002 0.00133 0.00044 0.00177 -3.13242 D176 0.00037 0.00001 0.00018 0.00123 0.00141 0.00178 D177 0.00153 -0.00002 -0.00191 0.00053 -0.00138 0.00015 D178 -3.13303 -0.00001 -0.00075 -0.00027 -0.00102 -3.13405 D179 3.13489 -0.00001 -0.00190 0.00081 -0.00109 3.13380 D180 0.00033 -0.00001 -0.00074 0.00001 -0.00073 -0.00040 D181 -3.07616 -0.00009 0.00270 -0.00888 -0.00617 -3.08233 D182 0.04801 -0.00011 0.00423 -0.00872 -0.00449 0.04352 D183 0.03009 0.00000 0.00072 -0.00466 -0.00394 0.02615 D184 -3.12893 -0.00002 0.00225 -0.00450 -0.00226 -3.13118 D185 3.08367 0.00008 -0.00381 0.00859 0.00479 3.08845 D186 -0.05186 0.00006 -0.00432 0.01028 0.00597 -0.04589 D187 -0.02605 0.00003 -0.00181 0.00475 0.00293 -0.02312 D188 3.12161 0.00001 -0.00232 0.00643 0.00411 3.12573 D189 -0.00970 -0.00002 0.00035 0.00153 0.00188 -0.00783 D190 3.13072 -0.00002 -0.00049 0.00217 0.00168 3.13240 D191 -3.13413 0.00001 -0.00110 0.00137 0.00026 -3.13387 D192 0.00629 0.00001 -0.00194 0.00201 0.00006 0.00635 D193 0.00147 -0.00004 0.00185 -0.00169 0.00016 0.00164 D194 -3.13530 -0.00001 0.00054 -0.00107 -0.00053 -3.13583 D195 3.13705 -0.00002 0.00234 -0.00337 -0.00102 3.13602 D196 0.00028 0.00000 0.00103 -0.00275 -0.00172 -0.00144 D197 -0.01522 0.00002 -0.00033 0.00160 0.00126 -0.01395 D198 3.13809 0.00000 -0.00060 -0.00045 -0.00106 3.13704 D199 3.12755 0.00001 0.00052 0.00095 0.00146 3.12901 D200 -0.00232 -0.00000 0.00024 -0.00110 -0.00086 -0.00318 D201 0.01927 0.00001 -0.00075 -0.00152 -0.00227 0.01700 D202 -3.13404 0.00003 -0.00048 0.00053 0.00005 -3.13399 D203 -3.12717 -0.00001 0.00056 -0.00213 -0.00157 -3.12874 D204 0.00271 0.00000 0.00083 -0.00009 0.00075 0.00345 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.116331 0.001800 NO RMS Displacement 0.021395 0.001200 NO Predicted change in Energy=-2.945133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.418541 0.084245 -1.167322 2 6 0 -0.742245 0.464169 -2.863681 3 1 0 -0.693557 -0.506737 -3.367866 4 1 0 -1.509798 1.047636 -3.382762 5 6 0 0.625088 1.153925 -2.973361 6 1 0 0.746531 1.473284 -4.014865 7 1 0 0.660804 2.068139 -2.371948 8 6 0 1.813656 0.251411 -2.610749 9 1 0 2.742086 0.670932 -3.010530 10 1 0 1.675006 -0.736834 -3.062338 11 15 0 2.020195 0.033879 -0.776643 12 46 0 0.051506 -0.528403 0.480566 13 6 0 -2.600463 -1.240219 -1.605220 14 6 0 -3.869881 -0.970670 -2.130181 15 6 0 -2.171603 -2.569513 -1.482852 16 6 0 -4.704038 -2.019777 -2.517190 17 1 0 -4.210527 0.054906 -2.224387 18 6 0 -3.003403 -3.615097 -1.879437 19 1 0 -1.193664 -2.775190 -1.054839 20 6 0 -4.272780 -3.341278 -2.393050 21 1 0 -5.690978 -1.803881 -2.915296 22 1 0 -2.666535 -4.641721 -1.773820 23 1 0 -4.925227 -4.155998 -2.692001 24 6 0 -2.433453 1.542674 -0.747758 25 6 0 -2.058238 2.822860 -1.180914 26 6 0 -3.533397 1.406719 0.113877 27 6 0 -2.774366 3.946404 -0.768135 28 1 0 -1.204316 2.954594 -1.835858 29 6 0 -4.249432 2.531634 0.516681 30 1 0 -3.820883 0.428708 0.481225 31 6 0 -3.872777 3.802685 0.080034 32 1 0 -2.472525 4.931559 -1.110772 33 1 0 -5.094341 2.410655 1.187085 34 1 0 -4.429453 4.677264 0.402751 35 6 0 3.596732 -0.873617 -0.634762 36 6 0 4.079041 -1.693828 -1.664143 37 6 0 4.317574 -0.789574 0.568125 38 6 0 5.266241 -2.408519 -1.499970 39 1 0 3.538251 -1.783002 -2.599978 40 6 0 5.504678 -1.500871 0.724164 41 1 0 3.938695 -0.180484 1.379550 42 6 0 5.982297 -2.311519 -0.307222 43 1 0 5.629965 -3.038243 -2.306379 44 1 0 6.052143 -1.427795 1.658736 45 1 0 6.906045 -2.867856 -0.180089 46 6 0 2.446714 1.751702 -0.291219 47 6 0 3.685890 2.322542 -0.615109 48 6 0 1.476772 2.537549 0.347414 49 6 0 3.947082 3.656970 -0.308907 50 1 0 4.449816 1.716680 -1.092877 51 6 0 1.737128 3.875576 0.645697 52 1 0 0.523197 2.093937 0.617831 53 6 0 2.971757 4.436552 0.318231 54 1 0 4.912187 4.088591 -0.557317 55 1 0 0.976943 4.473109 1.139635 56 1 0 3.177909 5.475811 0.556264 57 6 0 -1.577656 -0.630432 1.711653 58 6 0 -2.505846 -1.673688 1.738225 59 6 0 -1.772520 0.467170 2.560121 60 6 0 -3.626492 -1.608287 2.574316 61 1 0 -2.374731 -2.539372 1.099588 62 6 0 -2.887068 0.533249 3.397409 63 1 0 -1.054409 1.281854 2.565358 64 6 0 -3.825401 -0.501230 3.400357 65 1 0 -4.343235 -2.425624 2.575813 66 1 0 -3.023721 1.395751 4.044840 67 1 0 -4.697427 -0.448813 4.046034 68 35 0 1.436118 -1.368892 2.386228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143352 0.0694635 0.0641066 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5594.6339447397 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5594.4106385053 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25090 LenP2D= 76697. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.76D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004401 -0.000063 0.001764 Ang= -0.54 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36144320 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25090 LenP2D= 76697. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000019388 0.000515288 -0.000764843 2 6 0.000030258 -0.000130014 0.000075605 3 1 0.000040507 -0.000029583 0.000010490 4 1 0.000054929 -0.000041554 -0.000024365 5 6 -0.000008835 -0.000117086 -0.000044777 6 1 -0.000009227 0.000054120 -0.000032135 7 1 -0.000035829 0.000117746 -0.000010802 8 6 -0.000065062 -0.000067611 -0.000109421 9 1 -0.000108035 0.000007468 0.000046702 10 1 -0.000009294 0.000051010 0.000004977 11 15 0.000264048 0.000025060 0.000108494 12 46 -0.000190454 -0.001279588 0.001368569 13 6 -0.000026193 -0.000036635 -0.000251744 14 6 0.000083122 0.000176093 0.000089005 15 6 -0.000121702 -0.000044440 0.000081221 16 6 0.000022795 0.000066573 0.000053850 17 1 0.000039519 0.000038170 -0.000056674 18 6 0.000036761 -0.000049048 -0.000016041 19 1 0.000000598 -0.000004496 0.000120607 20 6 -0.000110933 -0.000006170 0.000010473 21 1 -0.000020926 -0.000020689 -0.000028862 22 1 -0.000013403 0.000000929 -0.000007562 23 1 0.000023421 -0.000014884 -0.000001793 24 6 0.000050212 0.000061947 0.000188034 25 6 -0.000063913 0.000094242 0.000051216 26 6 -0.000023000 -0.000240099 -0.000398610 27 6 -0.000055282 0.000048933 0.000030559 28 1 0.000125216 -0.000043125 -0.000074135 29 6 0.000075415 0.000075908 0.000046176 30 1 0.000054740 -0.000017608 0.000174023 31 6 -0.000019405 -0.000039886 -0.000015598 32 1 0.000010145 -0.000001845 0.000007503 33 1 0.000001286 -0.000034369 0.000005145 34 1 0.000005614 0.000023237 -0.000004686 35 6 -0.000037289 -0.000005745 -0.000132554 36 6 0.000054919 0.000054506 -0.000010668 37 6 0.000007095 0.000088462 -0.000151931 38 6 -0.000034444 -0.000018723 -0.000031060 39 1 0.000014672 0.000046565 -0.000002069 40 6 0.000040233 0.000028266 -0.000039189 41 1 -0.000134099 -0.000101460 0.000161394 42 6 0.000043830 0.000012692 0.000052909 43 1 -0.000015420 -0.000012759 0.000023204 44 1 -0.000004810 -0.000015669 0.000001728 45 1 -0.000034692 -0.000011993 0.000029152 46 6 0.000103775 0.000009343 0.000009537 47 6 -0.000131442 0.000066792 -0.000020140 48 6 -0.000016066 0.000102836 -0.000069812 49 6 -0.000032893 -0.000050160 0.000064887 50 1 0.000017981 -0.000008393 0.000014289 51 6 -0.000065469 0.000018434 0.000041134 52 1 -0.000001086 0.000118113 0.000054005 53 6 0.000121386 -0.000097621 -0.000035114 54 1 0.000044314 0.000014527 -0.000000749 55 1 -0.000028410 -0.000000342 -0.000012248 56 1 -0.000001691 0.000000670 -0.000008679 57 6 0.000037079 0.000447249 0.000262283 58 6 -0.000430622 -0.000144207 -0.000017659 59 6 -0.000224267 -0.000183168 0.000311976 60 6 0.000077987 0.000114860 -0.000077988 61 1 0.000136348 -0.000044457 -0.000091696 62 6 0.000111339 -0.000037941 -0.000345815 63 1 0.000028737 0.000053285 -0.000163349 64 6 0.000011662 0.000005661 0.000229716 65 1 0.000074414 -0.000008932 -0.000008092 66 1 0.000028369 -0.000023575 0.000008278 67 1 0.000015167 -0.000017852 -0.000050643 68 35 0.000205685 0.000462736 -0.000625640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368569 RMS 0.000184508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373542 RMS 0.000071452 Search for a local minimum. Step number 24 out of a maximum of 408 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 21 22 23 24 DE= -4.77D-05 DEPred=-2.95D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4664D+00 3.1588D-01 Trust test= 1.62D+00 RLast= 1.05D-01 DXMaxT set to 8.72D-01 ITU= 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00094 0.00285 0.00340 0.00466 0.00562 Eigenvalues --- 0.00665 0.00732 0.01056 0.01105 0.01384 Eigenvalues --- 0.01484 0.01559 0.01619 0.01761 0.01805 Eigenvalues --- 0.01922 0.02009 0.02033 0.02054 0.02057 Eigenvalues --- 0.02073 0.02079 0.02082 0.02085 0.02089 Eigenvalues --- 0.02093 0.02100 0.02105 0.02108 0.02117 Eigenvalues --- 0.02123 0.02123 0.02124 0.02132 0.02134 Eigenvalues --- 0.02137 0.02138 0.02140 0.02141 0.02144 Eigenvalues --- 0.02145 0.02149 0.02150 0.02153 0.02162 Eigenvalues --- 0.02166 0.02170 0.02177 0.02185 0.02190 Eigenvalues --- 0.02204 0.02220 0.02276 0.02404 0.02622 Eigenvalues --- 0.02791 0.02966 0.03346 0.03897 0.04294 Eigenvalues --- 0.04615 0.04734 0.05283 0.05656 0.06022 Eigenvalues --- 0.07105 0.07288 0.07836 0.08192 0.08370 Eigenvalues --- 0.08716 0.09298 0.09809 0.10093 0.11170 Eigenvalues --- 0.12466 0.12624 0.13897 0.14557 0.15181 Eigenvalues --- 0.15691 0.15925 0.15976 0.15980 0.15988 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16006 0.16009 0.16010 0.16018 Eigenvalues --- 0.16041 0.16048 0.16133 0.16181 0.16572 Eigenvalues --- 0.16941 0.17810 0.18926 0.20067 0.21350 Eigenvalues --- 0.21845 0.21909 0.21989 0.21999 0.22002 Eigenvalues --- 0.22008 0.22022 0.22025 0.22040 0.22051 Eigenvalues --- 0.22108 0.22760 0.23349 0.23431 0.23529 Eigenvalues --- 0.23572 0.23722 0.23985 0.24264 0.24345 Eigenvalues --- 0.25584 0.26918 0.27709 0.27849 0.29657 Eigenvalues --- 0.32796 0.33650 0.33850 0.33964 0.34080 Eigenvalues --- 0.34243 0.34347 0.34506 0.34798 0.35011 Eigenvalues --- 0.35041 0.35066 0.35095 0.35125 0.35184 Eigenvalues --- 0.35194 0.35244 0.35266 0.35267 0.35278 Eigenvalues --- 0.35286 0.35362 0.35406 0.35464 0.35483 Eigenvalues --- 0.35535 0.35767 0.35901 0.35955 0.36163 Eigenvalues --- 0.36502 0.37243 0.38417 0.41050 0.41500 Eigenvalues --- 0.41621 0.41719 0.41785 0.41811 0.41854 Eigenvalues --- 0.41953 0.42174 0.42662 0.44764 0.45046 Eigenvalues --- 0.45123 0.45278 0.45417 0.45543 0.45694 Eigenvalues --- 0.45743 0.45808 0.45975 0.46122 0.46235 Eigenvalues --- 0.46252 0.46305 0.46368 0.46592 0.46607 Eigenvalues --- 0.46780 0.46916 0.49470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.39417764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26704 -0.56298 0.89785 -0.79284 -0.56838 RFO-DIIS coefs: 0.71242 0.08563 0.08587 0.00245 -0.12706 Iteration 1 RMS(Cart)= 0.02400839 RMS(Int)= 0.00027076 Iteration 2 RMS(Cart)= 0.00018872 RMS(Int)= 0.00021497 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00021497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52491 -0.00003 0.00069 -0.00026 0.00051 3.52542 R2 4.33069 -0.00017 -0.00140 0.00030 -0.00127 4.32942 R3 3.45510 -0.00013 0.00002 -0.00008 -0.00005 3.45505 R4 3.45003 0.00001 0.00040 -0.00001 0.00039 3.45042 R5 2.06943 0.00003 0.00014 -0.00011 0.00003 2.06946 R6 2.06924 -0.00000 -0.00018 0.00005 -0.00013 2.06911 R7 2.90145 0.00016 0.00037 -0.00014 0.00024 2.90168 R8 2.07136 0.00000 0.00001 -0.00002 -0.00001 2.07134 R9 2.06902 0.00009 0.00016 0.00004 0.00020 2.06923 R10 2.90226 0.00003 0.00066 -0.00031 0.00072 2.90298 R11 2.06820 0.00011 -0.00024 0.00022 -0.00002 2.06817 R12 2.06991 -0.00004 -0.00007 -0.00004 -0.00011 2.06979 R13 3.51201 -0.00012 0.00042 -0.00064 -0.00025 3.51176 R14 4.54025 -0.00005 -0.00082 0.00018 -0.00076 4.53949 R15 3.44799 0.00004 0.00050 -0.00016 0.00034 3.44833 R16 3.46829 0.00011 0.00043 -0.00051 -0.00008 3.46821 R17 3.86363 -0.00015 0.00107 -0.00155 -0.00048 3.86315 R18 4.72625 -0.00000 -0.00036 0.00088 0.00052 4.72677 R19 2.64539 0.00015 0.00034 0.00010 0.00044 2.64583 R20 2.64961 0.00010 -0.00027 -0.00013 -0.00040 2.64921 R21 2.63630 -0.00001 -0.00020 0.00002 -0.00018 2.63612 R22 2.04991 0.00006 0.00023 -0.00009 0.00014 2.05005 R23 2.63372 -0.00002 0.00014 -0.00003 0.00012 2.63384 R24 2.05439 -0.00003 0.00003 -0.00000 0.00003 2.05441 R25 2.63734 0.00008 0.00032 -0.00007 0.00025 2.63760 R26 2.05203 -0.00003 0.00007 -0.00005 0.00002 2.05205 R27 2.63892 -0.00001 -0.00028 0.00010 -0.00018 2.63874 R28 2.05154 -0.00000 -0.00001 0.00000 -0.00001 2.05153 R29 2.05175 0.00002 -0.00004 0.00003 -0.00001 2.05174 R30 2.65053 0.00002 -0.00005 0.00015 0.00010 2.65063 R31 2.65288 0.00015 -0.00048 0.00040 -0.00008 2.65279 R32 2.63587 -0.00002 -0.00014 0.00004 -0.00011 2.63576 R33 2.04884 -0.00015 0.00030 -0.00015 0.00015 2.04899 R34 2.63235 0.00004 0.00015 -0.00005 0.00010 2.63245 R35 2.04763 0.00001 0.00054 -0.00053 0.00001 2.04764 R36 2.63652 0.00006 0.00011 -0.00002 0.00009 2.63661 R37 2.05193 -0.00000 0.00001 0.00001 0.00002 2.05195 R38 2.63757 0.00007 -0.00009 0.00004 -0.00004 2.63753 R39 2.05098 0.00000 -0.00003 -0.00000 -0.00003 2.05095 R40 2.05183 0.00002 -0.00007 0.00005 -0.00002 2.05181 R41 2.64898 -0.00004 0.00023 -0.00005 0.00018 2.64917 R42 2.65479 0.00008 0.00007 0.00007 0.00015 2.65494 R43 2.63695 0.00002 -0.00005 -0.00001 -0.00006 2.63689 R44 2.04945 0.00001 0.00007 -0.00002 0.00004 2.04950 R45 2.63175 0.00001 0.00014 -0.00001 0.00014 2.63189 R46 2.04663 -0.00021 0.00018 -0.00027 -0.00009 2.04654 R47 2.63533 -0.00006 0.00006 -0.00005 0.00002 2.63535 R48 2.05202 0.00003 -0.00004 0.00004 0.00001 2.05203 R49 2.63820 0.00005 -0.00017 0.00007 -0.00009 2.63811 R50 2.05145 0.00001 -0.00001 0.00000 -0.00001 2.05144 R51 2.05188 0.00004 -0.00009 0.00007 -0.00002 2.05186 R52 2.64988 0.00009 -0.00010 0.00001 -0.00009 2.64979 R53 2.64979 0.00010 0.00027 -0.00012 0.00015 2.64995 R54 2.63390 -0.00010 0.00003 -0.00007 -0.00004 2.63386 R55 2.05182 0.00000 0.00003 0.00005 0.00008 2.05190 R56 2.63688 -0.00004 0.00002 0.00002 0.00004 2.63692 R57 2.05209 -0.00006 0.00006 -0.00000 0.00005 2.05214 R58 2.64042 -0.00001 -0.00016 0.00009 -0.00007 2.64035 R59 2.05227 -0.00003 0.00008 -0.00007 0.00001 2.05228 R60 2.63631 -0.00013 0.00021 -0.00018 0.00003 2.63634 R61 2.05181 -0.00001 0.00002 -0.00000 0.00002 2.05183 R62 2.05209 0.00000 -0.00002 0.00001 -0.00001 2.05208 R63 2.63928 0.00002 0.00020 -0.00013 0.00007 2.63935 R64 2.64737 0.00004 -0.00007 -0.00008 -0.00015 2.64722 R65 2.64506 0.00013 -0.00051 0.00043 -0.00008 2.64498 R66 2.04794 -0.00004 -0.00045 0.00030 -0.00015 2.04779 R67 2.63726 0.00028 -0.00009 0.00013 0.00005 2.63730 R68 2.05226 0.00004 -0.00010 0.00008 -0.00002 2.05225 R69 2.63716 -0.00014 0.00003 -0.00005 -0.00002 2.63713 R70 2.05430 0.00006 -0.00018 0.00013 -0.00006 2.05425 R71 2.63928 -0.00005 -0.00027 0.00016 -0.00012 2.63917 R72 2.05429 -0.00002 0.00003 -0.00003 -0.00000 2.05429 R73 2.05283 0.00005 -0.00010 0.00007 -0.00003 2.05281 A1 2.06669 -0.00000 0.00127 -0.00139 -0.00044 2.06625 A2 1.73565 -0.00009 0.00177 -0.00171 -0.00002 1.73564 A3 1.82125 0.00012 -0.00217 0.00137 -0.00053 1.82072 A4 1.97494 0.00009 -0.00118 0.00016 -0.00088 1.97406 A5 1.98767 -0.00002 0.00137 0.00088 0.00234 1.99001 A6 1.84872 -0.00010 -0.00140 0.00062 -0.00083 1.84789 A7 1.82786 -0.00001 0.00169 -0.00089 0.00078 1.82864 A8 1.86032 -0.00005 -0.00008 -0.00002 -0.00013 1.86019 A9 2.07071 -0.00002 -0.00208 0.00045 -0.00158 2.06913 A10 1.86015 -0.00002 0.00055 -0.00035 0.00020 1.86035 A11 1.90267 0.00004 0.00005 0.00024 0.00023 1.90290 A12 1.92944 0.00005 0.00020 0.00042 0.00064 1.93008 A13 1.87280 0.00001 0.00059 -0.00000 0.00049 1.87329 A14 1.94435 0.00003 -0.00033 0.00040 -0.00016 1.94418 A15 1.99143 -0.00002 -0.00118 0.00034 -0.00027 1.99116 A16 1.84942 -0.00004 0.00023 -0.00037 -0.00005 1.84937 A17 1.88579 0.00001 0.00012 -0.00027 -0.00032 1.88547 A18 1.91319 0.00002 0.00068 -0.00018 0.00032 1.91351 A19 1.92305 0.00007 0.00041 -0.00007 0.00023 1.92328 A20 1.91228 -0.00003 -0.00024 -0.00032 -0.00026 1.91202 A21 1.96904 -0.00005 0.00015 -0.00032 -0.00053 1.96851 A22 1.87824 -0.00002 0.00017 -0.00007 0.00005 1.87828 A23 1.88713 0.00000 -0.00071 0.00069 0.00015 1.88728 A24 1.89161 0.00004 0.00023 0.00012 0.00039 1.89200 A25 2.04063 0.00003 0.00030 -0.00072 -0.00063 2.04001 A26 1.80388 -0.00002 -0.00050 0.00065 0.00052 1.80441 A27 1.74903 -0.00012 -0.00098 0.00019 -0.00104 1.74799 A28 2.15425 -0.00005 -0.00027 -0.00083 -0.00118 2.15307 A29 1.84530 0.00020 0.00040 0.00157 0.00213 1.84744 A30 1.81745 -0.00006 0.00102 -0.00067 0.00030 1.81775 A31 1.65769 0.00002 0.00111 0.00086 0.00244 1.66013 A32 1.50592 -0.00001 -0.00274 -0.00070 -0.00408 1.50185 A33 3.02202 -0.00011 -0.00475 -0.00138 -0.00658 3.01545 A34 2.93968 -0.00010 0.00313 -0.00180 0.00120 2.94088 A35 1.59452 0.00009 0.00346 0.00056 0.00512 1.59964 A36 1.53636 -0.00008 -0.00179 -0.00053 -0.00365 1.53271 A37 2.13711 -0.00010 -0.00257 0.00076 -0.00181 2.13530 A38 2.05799 0.00002 0.00223 -0.00080 0.00143 2.05943 A39 2.08592 0.00008 0.00016 -0.00000 0.00015 2.08607 A40 2.09606 -0.00010 0.00012 -0.00014 -0.00002 2.09604 A41 2.09367 0.00006 -0.00065 0.00047 -0.00018 2.09349 A42 2.09338 0.00004 0.00052 -0.00033 0.00019 2.09356 A43 2.09887 -0.00004 -0.00026 0.00010 -0.00016 2.09871 A44 2.08159 0.00006 0.00023 -0.00014 0.00009 2.08169 A45 2.10247 -0.00003 0.00007 0.00000 0.00008 2.10255 A46 2.09744 0.00000 -0.00037 0.00018 -0.00019 2.09725 A47 2.08937 -0.00000 0.00033 -0.00021 0.00013 2.08949 A48 2.09638 -0.00000 0.00004 0.00003 0.00006 2.09645 A49 2.09447 -0.00002 0.00013 -0.00003 0.00011 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0.00002 -0.00022 0.00023 0.00001 -0.00358 D160 3.12163 0.00002 0.00045 -0.00035 0.00011 3.12174 D161 -3.06361 -0.00001 0.00024 -0.00157 -0.00132 -3.06493 D162 0.08868 -0.00004 0.00112 -0.00231 -0.00118 0.08750 D163 0.01052 -0.00003 -0.00014 -0.00035 -0.00050 0.01003 D164 -3.12038 -0.00006 0.00074 -0.00109 -0.00036 -3.12074 D165 -0.00503 0.00001 0.00037 0.00012 0.00049 -0.00454 D166 3.13417 0.00001 0.00031 -0.00006 0.00026 3.13443 D167 -3.13021 0.00001 -0.00031 0.00070 0.00039 -3.12982 D168 0.00899 0.00001 -0.00036 0.00052 0.00016 0.00915 D169 -0.00885 0.00002 0.00036 0.00013 0.00049 -0.00836 D170 3.14063 0.00001 0.00071 0.00030 0.00101 -3.14154 D171 3.12198 0.00004 -0.00053 0.00087 0.00035 3.12233 D172 -0.01173 0.00004 -0.00017 0.00105 0.00087 -0.01085 D173 0.00677 -0.00003 -0.00015 -0.00035 -0.00050 0.00627 D174 3.14098 -0.00001 -0.00022 -0.00025 -0.00047 3.14051 D175 -3.13242 -0.00002 -0.00010 -0.00017 -0.00027 -3.13269 D176 0.00178 -0.00000 -0.00016 -0.00007 -0.00024 0.00155 D177 0.00015 0.00002 -0.00021 0.00022 0.00002 0.00017 D178 -3.13405 -0.00000 -0.00014 0.00013 -0.00002 -3.13406 D179 3.13380 0.00002 -0.00056 0.00005 -0.00051 3.13329 D180 -0.00040 0.00000 -0.00050 -0.00005 -0.00054 -0.00094 D181 -3.08233 0.00004 0.00356 -0.00092 0.00261 -3.07972 D182 0.04352 -0.00004 0.00360 -0.00282 0.00077 0.04429 D183 0.02615 0.00012 0.00138 0.00123 0.00261 0.02876 D184 -3.13118 0.00004 0.00143 -0.00067 0.00076 -3.13042 D185 3.08845 0.00001 -0.00231 0.00108 -0.00126 3.08719 D186 -0.04589 -0.00000 -0.00373 0.00318 -0.00058 -0.04647 D187 -0.02312 -0.00006 -0.00030 -0.00093 -0.00123 -0.02434 D188 3.12573 -0.00007 -0.00172 0.00116 -0.00054 3.12519 D189 -0.00783 -0.00009 -0.00154 -0.00047 -0.00201 -0.00984 D190 3.13240 -0.00007 -0.00081 -0.00093 -0.00174 3.13066 D191 -3.13387 -0.00001 -0.00157 0.00139 -0.00018 -3.13406 D192 0.00635 0.00000 -0.00083 0.00093 0.00009 0.00644 D193 0.00164 -0.00004 -0.00064 -0.00013 -0.00078 0.00086 D194 -3.13583 0.00000 -0.00030 0.00050 0.00019 -3.13564 D195 3.13602 -0.00003 0.00076 -0.00222 -0.00146 3.13456 D196 -0.00144 0.00002 0.00110 -0.00159 -0.00049 -0.00193 D197 -0.01395 -0.00001 0.00059 -0.00061 -0.00002 -0.01398 D198 3.13704 0.00004 0.00065 -0.00014 0.00051 3.13755 D199 3.12901 -0.00003 -0.00015 -0.00014 -0.00030 3.12871 D200 -0.00318 0.00002 -0.00008 0.00033 0.00024 -0.00294 D201 0.01700 0.00008 0.00050 0.00090 0.00141 0.01840 D202 -3.13399 0.00003 0.00043 0.00043 0.00087 -3.13313 D203 -3.12874 0.00003 0.00016 0.00028 0.00043 -3.12831 D204 0.00345 -0.00002 0.00009 -0.00019 -0.00011 0.00335 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.105568 0.001800 NO RMS Displacement 0.023936 0.001200 NO Predicted change in Energy=-1.268250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.419469 0.063775 -1.166498 2 6 0 -0.743648 0.423749 -2.867686 3 1 0 -0.691333 -0.553136 -3.359848 4 1 0 -1.512692 0.998330 -3.394273 5 6 0 0.621842 1.116425 -2.983490 6 1 0 0.743264 1.426309 -4.027846 7 1 0 0.654556 2.036470 -2.390662 8 6 0 1.812923 0.220249 -2.611895 9 1 0 2.739999 0.636137 -3.018521 10 1 0 1.674838 -0.773623 -3.050989 11 15 0 2.022508 0.026422 -0.775610 12 46 0 0.053583 -0.509838 0.491788 13 6 0 -2.586792 -1.279582 -1.585479 14 6 0 -3.851798 -1.029673 -2.131022 15 6 0 -2.150215 -2.602785 -1.430994 16 6 0 -4.674383 -2.092242 -2.505527 17 1 0 -4.198100 -0.008516 -2.250153 18 6 0 -2.970738 -3.662135 -1.814539 19 1 0 -1.175240 -2.792693 -0.989122 20 6 0 -4.235806 -3.407930 -2.348211 21 1 0 -5.658108 -1.891598 -2.919295 22 1 0 -2.628287 -4.683953 -1.683401 23 1 0 -4.879390 -4.233298 -2.636981 24 6 0 -2.451512 1.517853 -0.773564 25 6 0 -2.083588 2.795381 -1.220762 26 6 0 -3.557928 1.383729 0.079960 27 6 0 -2.813918 3.917840 -0.830731 28 1 0 -1.224480 2.925796 -1.869288 29 6 0 -4.287971 2.507541 0.460260 30 1 0 -3.840630 0.408195 0.457483 31 6 0 -3.919053 3.775730 0.009006 32 1 0 -2.518032 4.900888 -1.184469 33 1 0 -5.138110 2.388085 1.124266 34 1 0 -4.487098 4.649488 0.313592 35 6 0 3.593709 -0.889098 -0.624083 36 6 0 4.072181 -1.721351 -1.645693 37 6 0 4.314456 -0.798192 0.578453 38 6 0 5.255019 -2.441471 -1.474201 39 1 0 3.531528 -1.816074 -2.581088 40 6 0 5.497275 -1.515124 0.741718 41 1 0 3.938527 -0.180057 1.384327 42 6 0 5.970869 -2.337834 -0.281878 43 1 0 5.615629 -3.080595 -2.274596 44 1 0 6.044513 -1.436744 1.675987 45 1 0 6.891295 -2.898334 -0.149152 46 6 0 2.460613 1.748498 -0.316446 47 6 0 3.704709 2.304020 -0.647819 48 6 0 1.496569 2.551938 0.309273 49 6 0 3.976908 3.640706 -0.361804 50 1 0 4.463888 1.684548 -1.115691 51 6 0 1.768266 3.891987 0.587812 52 1 0 0.538897 2.120726 0.585320 53 6 0 3.007809 4.437623 0.252997 54 1 0 4.945724 4.060423 -0.616122 55 1 0 1.013238 4.503314 1.072720 56 1 0 3.222491 5.478527 0.475792 57 6 0 -1.578600 -0.587446 1.720231 58 6 0 -2.501918 -1.634235 1.769655 59 6 0 -1.781581 0.529867 2.540470 60 6 0 -3.627271 -1.552072 2.597835 61 1 0 -2.364015 -2.515053 1.153680 62 6 0 -2.900042 0.612028 3.371130 63 1 0 -1.067150 1.347694 2.528237 64 6 0 -3.834630 -0.425486 3.394867 65 1 0 -4.341053 -2.371751 2.616262 66 1 0 -3.043106 1.489730 3.996367 67 1 0 -4.710107 -0.360475 4.034679 68 35 0 1.426787 -1.307149 2.424431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143311 0.0693287 0.0640932 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.1199855248 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.8967573389 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25085 LenP2D= 76681. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.77D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999957 0.009179 0.000753 -0.000576 Ang= 1.06 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36144139 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25085 LenP2D= 76681. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000043953 0.000517897 -0.000500328 2 6 -0.000043649 -0.000143685 0.000014255 3 1 0.000026712 0.000003186 -0.000011165 4 1 0.000007680 0.000015277 0.000028214 5 6 -0.000046972 -0.000109080 -0.000022647 6 1 0.000015598 0.000062823 -0.000039853 7 1 -0.000048688 0.000112891 -0.000005617 8 6 0.000142302 -0.000041841 -0.000089610 9 1 -0.000111327 -0.000001235 0.000032410 10 1 0.000028389 0.000034847 0.000030076 11 15 0.000194734 -0.000036523 0.000022337 12 46 0.000005850 -0.001137873 0.000994150 13 6 0.000014492 0.000180657 -0.000123765 14 6 0.000039130 0.000095645 -0.000010217 15 6 -0.000160009 -0.000130456 0.000035601 16 6 0.000038989 0.000009451 0.000033093 17 1 0.000057415 -0.000002318 -0.000031853 18 6 0.000008884 -0.000071077 -0.000017914 19 1 0.000012638 0.000033457 0.000054257 20 6 -0.000050890 0.000037559 -0.000001294 21 1 -0.000031962 -0.000024191 -0.000013272 22 1 -0.000010499 -0.000001450 0.000010511 23 1 0.000029120 -0.000008338 0.000012544 24 6 -0.000090091 0.000087072 0.000189102 25 6 -0.000047204 0.000045770 0.000075106 26 6 0.000032545 -0.000108742 -0.000201279 27 6 -0.000036706 0.000052237 -0.000017300 28 1 0.000107640 -0.000060923 -0.000048261 29 6 0.000044106 0.000068007 0.000119274 30 1 -0.000015510 -0.000002460 0.000091539 31 6 -0.000018359 -0.000052661 0.000000346 32 1 0.000016560 -0.000006127 0.000004465 33 1 -0.000010912 -0.000038422 -0.000011309 34 1 -0.000000564 0.000024693 -0.000024871 35 6 -0.000088119 -0.000004081 -0.000100698 36 6 0.000106056 0.000044901 -0.000006463 37 6 0.000019330 0.000052544 -0.000109783 38 6 -0.000063151 -0.000028272 -0.000048345 39 1 -0.000009877 0.000056586 -0.000032345 40 6 0.000082261 0.000073781 -0.000075379 41 1 -0.000074350 -0.000067047 0.000111371 42 6 0.000044202 0.000007479 0.000097427 43 1 -0.000010254 -0.000007538 0.000025987 44 1 -0.000007842 -0.000013976 -0.000002925 45 1 -0.000040022 -0.000019078 0.000020491 46 6 0.000045628 0.000008680 -0.000060351 47 6 -0.000181388 0.000066020 0.000015954 48 6 -0.000058615 0.000052703 -0.000023968 49 6 -0.000014778 -0.000046026 0.000040133 50 1 0.000056787 -0.000005507 -0.000007223 51 6 -0.000059609 0.000019428 0.000024758 52 1 0.000014415 0.000030493 0.000062198 53 6 0.000121187 -0.000094924 -0.000030021 54 1 0.000046727 0.000015965 -0.000015215 55 1 -0.000029992 -0.000001980 -0.000004283 56 1 -0.000002627 0.000001706 -0.000009103 57 6 0.000125879 0.000250157 0.000122217 58 6 -0.000364500 0.000022858 0.000025944 59 6 -0.000161376 -0.000171270 0.000292370 60 6 0.000072635 0.000025005 -0.000120490 61 1 0.000136567 -0.000125348 -0.000025626 62 6 0.000064184 -0.000038763 -0.000293364 63 1 0.000031148 0.000079147 -0.000161963 64 6 0.000000405 -0.000024075 0.000155428 65 1 0.000068102 -0.000050875 0.000001081 66 1 0.000022688 -0.000025067 0.000022772 67 1 0.000024210 -0.000009912 -0.000054776 68 35 -0.000059304 0.000522216 -0.000412532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137873 RMS 0.000148360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354279 RMS 0.000061660 Search for a local minimum. Step number 25 out of a maximum of 408 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 21 22 23 24 25 DE= 1.80D-06 DEPred=-1.27D-05 R=-1.42D-01 Trust test=-1.42D-01 RLast= 1.05D-01 DXMaxT set to 4.36D-01 ITU= -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00039 0.00302 0.00346 0.00493 0.00551 Eigenvalues --- 0.00661 0.00709 0.01039 0.01104 0.01375 Eigenvalues --- 0.01483 0.01558 0.01657 0.01772 0.01814 Eigenvalues --- 0.01921 0.02018 0.02043 0.02055 0.02060 Eigenvalues --- 0.02078 0.02080 0.02083 0.02089 0.02092 Eigenvalues --- 0.02094 0.02100 0.02105 0.02114 0.02120 Eigenvalues --- 0.02123 0.02123 0.02126 0.02133 0.02135 Eigenvalues --- 0.02137 0.02140 0.02141 0.02144 0.02145 Eigenvalues --- 0.02146 0.02149 0.02151 0.02153 0.02165 Eigenvalues --- 0.02168 0.02175 0.02180 0.02187 0.02193 Eigenvalues --- 0.02206 0.02211 0.02252 0.02442 0.02633 Eigenvalues --- 0.02888 0.03022 0.03453 0.03977 0.04297 Eigenvalues --- 0.04614 0.04747 0.05357 0.05878 0.06213 Eigenvalues --- 0.07220 0.07536 0.07926 0.08301 0.08538 Eigenvalues --- 0.08709 0.09287 0.09890 0.10609 0.11180 Eigenvalues --- 0.12465 0.12705 0.13963 0.14710 0.15217 Eigenvalues --- 0.15736 0.15929 0.15974 0.15983 0.15990 Eigenvalues --- 0.15993 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16006 0.16010 0.16016 0.16022 Eigenvalues --- 0.16035 0.16052 0.16152 0.16173 0.16685 Eigenvalues --- 0.16897 0.17942 0.18868 0.20252 0.21371 Eigenvalues --- 0.21845 0.21928 0.21992 0.22000 0.22005 Eigenvalues --- 0.22010 0.22022 0.22028 0.22051 0.22064 Eigenvalues --- 0.22090 0.22763 0.23277 0.23427 0.23522 Eigenvalues --- 0.23572 0.23712 0.24059 0.24331 0.24473 Eigenvalues --- 0.26558 0.26950 0.27724 0.28069 0.29487 Eigenvalues --- 0.32796 0.33572 0.33829 0.33952 0.34065 Eigenvalues --- 0.34238 0.34333 0.34512 0.34803 0.35014 Eigenvalues --- 0.35041 0.35066 0.35095 0.35125 0.35184 Eigenvalues --- 0.35195 0.35244 0.35266 0.35267 0.35278 Eigenvalues --- 0.35286 0.35358 0.35410 0.35468 0.35485 Eigenvalues --- 0.35543 0.35753 0.35899 0.36000 0.36162 Eigenvalues --- 0.36539 0.37242 0.38371 0.41026 0.41513 Eigenvalues --- 0.41621 0.41719 0.41795 0.41836 0.41857 Eigenvalues --- 0.41963 0.42140 0.42610 0.44760 0.45047 Eigenvalues --- 0.45136 0.45279 0.45406 0.45536 0.45723 Eigenvalues --- 0.45735 0.45808 0.45976 0.46128 0.46233 Eigenvalues --- 0.46268 0.46307 0.46368 0.46597 0.46608 Eigenvalues --- 0.46786 0.46917 0.49717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.94987250D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41919 0.44365 0.13716 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04736087 RMS(Int)= 0.00035399 Iteration 2 RMS(Cart)= 0.00177131 RMS(Int)= 0.00006933 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00006933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52542 -0.00003 -0.00053 0.00190 0.00134 3.52676 R2 4.32942 0.00010 0.00061 -0.00341 -0.00276 4.32666 R3 3.45505 -0.00013 -0.00015 0.00052 0.00037 3.45542 R4 3.45042 -0.00008 -0.00027 0.00087 0.00059 3.45102 R5 2.06946 -0.00001 0.00000 0.00007 0.00007 2.06953 R6 2.06911 0.00002 0.00011 -0.00037 -0.00026 2.06885 R7 2.90168 -0.00001 -0.00011 0.00003 -0.00007 2.90161 R8 2.07134 -0.00000 0.00002 -0.00003 -0.00001 2.07133 R9 2.06923 0.00008 -0.00012 0.00055 0.00043 2.06965 R10 2.90298 -0.00010 -0.00059 0.00152 0.00082 2.90381 R11 2.06817 0.00011 0.00006 -0.00044 -0.00038 2.06780 R12 2.06979 0.00000 0.00008 -0.00044 -0.00035 2.06944 R13 3.51176 -0.00007 0.00020 -0.00014 0.00007 3.51183 R14 4.53949 -0.00010 0.00025 -0.00355 -0.00326 4.53623 R15 3.44833 -0.00003 -0.00012 0.00052 0.00040 3.44873 R16 3.46821 0.00005 0.00013 -0.00089 -0.00076 3.46745 R17 3.86315 0.00005 0.00016 0.00190 0.00205 3.86520 R18 4.72677 -0.00002 0.00002 -0.00091 -0.00088 4.72589 R19 2.64583 0.00009 -0.00030 0.00106 0.00076 2.64659 R20 2.64921 0.00015 0.00035 -0.00122 -0.00088 2.64833 R21 2.63612 0.00002 0.00015 -0.00054 -0.00040 2.63572 R22 2.05005 0.00002 -0.00005 0.00016 0.00011 2.05016 R23 2.63384 0.00001 -0.00011 0.00030 0.00019 2.63403 R24 2.05441 -0.00004 -0.00001 0.00012 0.00011 2.05452 R25 2.63760 0.00003 -0.00015 0.00070 0.00055 2.63815 R26 2.05205 -0.00004 -0.00002 0.00009 0.00006 2.05212 R27 2.63874 0.00003 0.00011 -0.00052 -0.00040 2.63834 R28 2.05153 0.00000 0.00000 -0.00002 -0.00001 2.05152 R29 2.05174 0.00003 0.00001 -0.00007 -0.00006 2.05169 R30 2.65063 -0.00002 -0.00003 -0.00022 -0.00025 2.65037 R31 2.65279 0.00002 0.00018 -0.00052 -0.00034 2.65245 R32 2.63576 0.00001 0.00007 -0.00025 -0.00018 2.63558 R33 2.04899 -0.00012 -0.00016 0.00068 0.00051 2.04950 R34 2.63245 -0.00001 -0.00007 0.00031 0.00023 2.63269 R35 2.04764 -0.00002 -0.00002 0.00032 0.00030 2.04794 R36 2.63661 0.00002 -0.00006 0.00019 0.00014 2.63675 R37 2.05195 -0.00001 -0.00002 0.00003 0.00001 2.05196 R38 2.63753 0.00003 0.00003 -0.00001 0.00002 2.63754 R39 2.05095 0.00000 0.00002 -0.00010 -0.00008 2.05087 R40 2.05181 0.00003 0.00002 -0.00009 -0.00007 2.05174 R41 2.64917 -0.00007 -0.00010 0.00025 0.00015 2.64932 R42 2.65494 0.00001 -0.00008 0.00008 0.00000 2.65494 R43 2.63689 0.00004 0.00006 -0.00019 -0.00013 2.63676 R44 2.04950 -0.00002 -0.00006 0.00027 0.00021 2.04971 R45 2.63189 -0.00004 -0.00010 0.00020 0.00010 2.63199 R46 2.04654 -0.00014 -0.00003 0.00015 0.00012 2.04666 R47 2.63535 -0.00005 -0.00005 0.00011 0.00006 2.63541 R48 2.05203 0.00003 0.00000 -0.00005 -0.00005 2.05198 R49 2.63811 0.00010 0.00008 -0.00024 -0.00016 2.63795 R50 2.05144 0.00001 0.00001 -0.00002 -0.00002 2.05142 R51 2.05186 0.00005 0.00002 -0.00010 -0.00008 2.05178 R52 2.64979 0.00008 0.00009 -0.00002 0.00007 2.64986 R53 2.64995 -0.00003 -0.00001 -0.00031 -0.00032 2.64962 R54 2.63386 -0.00008 0.00002 -0.00023 -0.00021 2.63366 R55 2.05190 -0.00003 -0.00008 0.00016 0.00008 2.05198 R56 2.63692 -0.00004 -0.00008 0.00032 0.00024 2.63716 R57 2.05214 -0.00001 -0.00003 0.00020 0.00017 2.05231 R58 2.64035 -0.00000 0.00003 -0.00002 0.00002 2.64037 R59 2.05228 -0.00004 -0.00001 0.00008 0.00007 2.05235 R60 2.63634 -0.00012 -0.00003 0.00016 0.00014 2.63648 R61 2.05183 -0.00002 -0.00001 -0.00004 -0.00005 2.05179 R62 2.05208 0.00000 0.00001 -0.00001 -0.00001 2.05207 R63 2.63935 0.00006 -0.00007 0.00075 0.00068 2.64003 R64 2.64722 0.00003 0.00012 -0.00024 -0.00011 2.64711 R65 2.64498 0.00015 0.00013 -0.00065 -0.00052 2.64445 R66 2.04779 0.00006 0.00012 -0.00053 -0.00040 2.04739 R67 2.63730 0.00024 0.00004 -0.00017 -0.00013 2.63717 R68 2.05225 0.00005 -0.00001 -0.00011 -0.00011 2.05214 R69 2.63713 -0.00010 -0.00002 -0.00015 -0.00017 2.63696 R70 2.05425 0.00008 0.00005 -0.00021 -0.00016 2.05409 R71 2.63917 -0.00001 0.00006 -0.00043 -0.00037 2.63879 R72 2.05429 -0.00003 -0.00001 0.00009 0.00008 2.05437 R73 2.05281 0.00006 0.00003 -0.00011 -0.00008 2.05273 A1 2.06625 0.00004 0.00014 0.00245 0.00263 2.06888 A2 1.73564 0.00003 -0.00009 -0.00017 -0.00022 1.73542 A3 1.82072 -0.00012 0.00073 -0.00374 -0.00308 1.81764 A4 1.97406 -0.00009 0.00043 -0.00030 0.00011 1.97416 A5 1.99001 0.00013 -0.00152 0.00179 0.00028 1.99029 A6 1.84789 -0.00000 0.00056 -0.00070 -0.00014 1.84776 A7 1.82864 -0.00000 -0.00075 0.00291 0.00218 1.83082 A8 1.86019 0.00001 0.00012 -0.00091 -0.00075 1.85944 A9 2.06913 -0.00001 0.00115 -0.00378 -0.00273 2.06640 A10 1.86035 -0.00001 -0.00011 0.00037 0.00024 1.86060 A11 1.90290 0.00003 -0.00010 0.00033 0.00028 1.90318 A12 1.93008 -0.00002 -0.00042 0.00148 0.00106 1.93114 A13 1.87329 0.00002 -0.00034 0.00109 0.00078 1.87407 A14 1.94418 0.00006 0.00022 0.00017 0.00045 1.94464 A15 1.99116 -0.00010 0.00029 -0.00315 -0.00302 1.98814 A16 1.84937 -0.00006 -0.00005 0.00008 -0.00000 1.84937 A17 1.88547 0.00004 0.00014 0.00037 0.00056 1.88604 A18 1.91351 0.00004 -0.00028 0.00165 0.00142 1.91493 A19 1.92328 0.00001 -0.00025 0.00224 0.00203 1.92530 A20 1.91202 -0.00002 0.00009 -0.00181 -0.00179 1.91023 A21 1.96851 0.00000 0.00055 -0.00204 -0.00142 1.96709 A22 1.87828 -0.00001 -0.00001 -0.00007 -0.00008 1.87821 A23 1.88728 -0.00002 -0.00009 0.00014 0.00002 1.88731 A24 1.89200 0.00003 -0.00032 0.00164 0.00131 1.89331 A25 2.04001 0.00009 0.00045 -0.00091 -0.00044 2.03956 A26 1.80441 0.00001 -0.00050 0.00180 0.00121 1.80562 A27 1.74799 -0.00006 0.00056 -0.00104 -0.00041 1.74759 A28 2.15307 -0.00011 0.00130 -0.00737 -0.00603 2.14704 A29 1.84744 0.00012 -0.00201 0.00873 0.00669 1.85412 A30 1.81775 -0.00006 -0.00000 0.00020 0.00021 1.81796 A31 1.66013 -0.00012 -0.00144 0.00364 0.00196 1.66210 A32 1.50185 0.00011 0.00254 -0.00801 -0.00509 1.49676 A33 3.01545 0.00035 0.00379 0.00288 0.00644 3.02189 A34 2.94088 0.00007 -0.00202 0.01815 0.01621 2.95708 A35 1.59964 -0.00021 -0.00316 -0.00086 -0.00436 1.59527 A36 1.53271 0.00018 0.00237 0.00096 0.00387 1.53658 A37 2.13530 0.00013 0.00148 -0.00393 -0.00245 2.13285 A38 2.05943 -0.00018 -0.00132 0.00343 0.00211 2.06153 A39 2.08607 0.00004 -0.00006 0.00024 0.00018 2.08626 A40 2.09604 -0.00008 -0.00007 0.00010 0.00003 2.09606 A41 2.09349 0.00008 0.00020 -0.00028 -0.00008 2.09341 A42 2.09356 -0.00000 -0.00012 0.00016 0.00004 2.09360 A43 2.09871 -0.00002 0.00012 -0.00027 -0.00016 2.09856 A44 2.08169 0.00000 -0.00011 0.00041 0.00031 2.08199 A45 2.10255 0.00002 -0.00002 -0.00013 -0.00015 2.10240 A46 2.09725 0.00003 0.00017 -0.00051 -0.00034 2.09691 A47 2.08949 -0.00001 -0.00010 0.00042 0.00032 2.08981 A48 2.09645 -0.00002 -0.00007 0.00008 0.00001 2.09646 A49 2.09458 -0.00004 -0.00011 0.00027 0.00016 2.09474 A50 2.09030 0.00001 0.00010 -0.00026 -0.00016 2.09014 A51 2.09821 0.00002 0.00001 -0.00001 0.00000 2.09821 A52 2.09365 0.00006 -0.00004 0.00017 0.00012 2.09378 A53 2.09480 -0.00004 -0.00003 0.00004 0.00001 2.09481 A54 2.09473 -0.00001 0.00008 -0.00021 -0.00013 2.09459 A55 2.10419 0.00003 0.00067 -0.00278 -0.00211 2.10208 A56 2.09468 -0.00008 -0.00069 0.00254 0.00186 2.09654 A57 2.08014 0.00004 -0.00006 0.00040 0.00033 2.08048 A58 2.10188 0.00001 0.00005 -0.00015 -0.00010 2.10178 A59 2.10375 -0.00005 -0.00003 -0.00006 -0.00009 2.10366 A60 2.07754 0.00004 -0.00002 0.00021 0.00018 2.07773 A61 2.09666 -0.00005 -0.00002 -0.00015 -0.00017 2.09649 A62 2.09842 -0.00005 -0.00006 0.00024 0.00019 2.09861 A63 2.08801 0.00010 0.00007 -0.00007 -0.00000 2.08801 A64 2.09564 -0.00004 -0.00001 -0.00003 -0.00004 2.09560 A65 2.08839 0.00002 -0.00004 0.00014 0.00010 2.08849 A66 2.09916 0.00002 0.00005 -0.00011 -0.00006 2.09910 A67 2.10161 0.00002 0.00005 -0.00016 -0.00011 2.10150 A68 2.08144 -0.00004 -0.00007 0.00016 0.00009 2.08153 A69 2.10002 0.00002 0.00002 0.00001 0.00002 2.10004 A70 2.09036 0.00002 -0.00001 0.00006 0.00005 2.09041 A71 2.09586 -0.00002 0.00005 -0.00021 -0.00017 2.09569 A72 2.09696 0.00000 -0.00004 0.00015 0.00011 2.09707 A73 2.13083 -0.00022 -0.00018 -0.00057 -0.00075 2.13009 A74 2.07183 0.00017 0.00010 0.00080 0.00090 2.07273 A75 2.07954 0.00004 0.00006 -0.00036 -0.00030 2.07923 A76 2.10149 0.00001 -0.00005 0.00031 0.00027 2.10176 A77 2.10625 -0.00005 -0.00003 0.00013 0.00011 2.10635 A78 2.07544 0.00004 0.00007 -0.00044 -0.00037 2.07507 A79 2.09754 -0.00004 0.00003 0.00002 0.00005 2.09759 A80 2.08953 0.00007 -0.00004 -0.00019 -0.00023 2.08929 A81 2.09600 -0.00003 0.00002 0.00014 0.00016 2.09616 A82 2.09653 -0.00002 -0.00002 -0.00003 -0.00005 2.09648 A83 2.08824 0.00002 -0.00002 0.00017 0.00015 2.08839 A84 2.09841 0.00001 0.00003 -0.00013 -0.00010 2.09831 A85 2.10078 0.00001 -0.00005 0.00020 0.00015 2.10093 A86 2.08500 0.00001 0.00008 -0.00024 -0.00016 2.08484 A87 2.09736 -0.00002 -0.00003 0.00004 0.00001 2.09737 A88 2.09041 0.00000 0.00002 -0.00014 -0.00011 2.09029 A89 2.09588 -0.00001 0.00004 0.00001 0.00005 2.09593 A90 2.09689 0.00001 -0.00006 0.00012 0.00006 2.09695 A91 2.12281 -0.00010 0.00092 -0.00359 -0.00267 2.12014 A92 2.07731 0.00011 -0.00081 0.00296 0.00215 2.07946 A93 2.08107 -0.00000 -0.00014 0.00077 0.00063 2.08170 A94 2.09986 -0.00003 -0.00010 0.00025 0.00015 2.10001 A95 2.08995 -0.00003 0.00009 -0.00051 -0.00042 2.08953 A96 2.09326 0.00006 0.00001 0.00025 0.00026 2.09352 A97 2.10068 -0.00000 0.00026 -0.00105 -0.00079 2.09989 A98 2.08540 -0.00001 -0.00012 0.00023 0.00010 2.08550 A99 2.09706 0.00001 -0.00014 0.00083 0.00069 2.09774 A100 2.09652 -0.00001 0.00015 -0.00070 -0.00055 2.09596 A101 2.09071 0.00003 -0.00003 0.00039 0.00037 2.09108 A102 2.09596 -0.00002 -0.00012 0.00031 0.00018 2.09614 A103 2.09519 -0.00000 -0.00013 0.00039 0.00026 2.09545 A104 2.08799 0.00002 -0.00013 0.00065 0.00052 2.08851 A105 2.09997 -0.00002 0.00026 -0.00105 -0.00078 2.09918 A106 2.09300 0.00005 -0.00004 0.00037 0.00032 2.09332 A107 2.09425 -0.00003 -0.00004 0.00006 0.00002 2.09427 A108 2.09591 -0.00002 0.00008 -0.00043 -0.00034 2.09557 A109 2.18650 -0.00012 0.00114 -0.00957 -0.00843 2.17806 A110 2.02335 0.00022 -0.00114 0.01070 0.00956 2.03291 A111 2.07290 -0.00009 -0.00000 -0.00104 -0.00104 2.07186 A112 2.10419 0.00006 0.00004 0.00063 0.00067 2.10486 A113 2.10013 0.00015 0.00039 -0.00086 -0.00047 2.09966 A114 2.07873 -0.00021 -0.00042 0.00022 -0.00020 2.07853 A115 2.10783 0.00001 -0.00004 0.00050 0.00046 2.10829 A116 2.09292 0.00018 0.00019 0.00003 0.00022 2.09314 A117 2.08241 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3.12233 0.00002 -0.00027 0.00143 0.00116 3.12349 D172 -0.01085 0.00002 -0.00053 0.00277 0.00223 -0.00862 D173 0.00627 -0.00002 0.00014 -0.00078 -0.00064 0.00563 D174 3.14051 -0.00001 0.00017 -0.00081 -0.00063 3.13987 D175 -3.13269 -0.00002 -0.00009 -0.00021 -0.00029 -3.13298 D176 0.00155 -0.00000 -0.00006 -0.00023 -0.00029 0.00126 D177 0.00017 0.00001 0.00018 -0.00046 -0.00028 -0.00011 D178 -3.13406 0.00000 0.00015 -0.00043 -0.00028 -3.13435 D179 3.13329 0.00001 0.00045 -0.00180 -0.00135 3.13194 D180 -0.00094 -0.00000 0.00042 -0.00177 -0.00136 -0.00230 D181 -3.07972 -0.00009 -0.00067 -0.00153 -0.00219 -3.08191 D182 0.04429 -0.00008 0.00017 -0.00255 -0.00237 0.04192 D183 0.02876 0.00004 -0.00098 0.00236 0.00138 0.03014 D184 -3.13042 0.00006 -0.00013 0.00134 0.00120 -3.12922 D185 3.08719 0.00011 0.00008 0.00399 0.00408 3.09127 D186 -0.04647 0.00007 -0.00048 0.00362 0.00315 -0.04332 D187 -0.02434 -0.00001 0.00031 0.00082 0.00113 -0.02322 D188 3.12519 -0.00005 -0.00025 0.00045 0.00019 3.12538 D189 -0.00984 -0.00003 0.00091 -0.00361 -0.00269 -0.01253 D190 3.13066 -0.00001 0.00078 -0.00158 -0.00080 3.12986 D191 -3.13406 -0.00005 0.00007 -0.00259 -0.00251 -3.13657 D192 0.00644 -0.00003 -0.00006 -0.00057 -0.00062 0.00582 D193 0.00086 -0.00003 0.00043 -0.00277 -0.00234 -0.00148 D194 -3.13564 -0.00001 -0.00004 -0.00140 -0.00144 -3.13707 D195 3.13456 0.00001 0.00099 -0.00240 -0.00140 3.13316 D196 -0.00193 0.00003 0.00052 -0.00103 -0.00050 -0.00244 D197 -0.01398 -0.00001 -0.00016 0.00161 0.00145 -0.01253 D198 3.13755 0.00003 -0.00015 0.00202 0.00186 3.13941 D199 3.12871 -0.00004 -0.00003 -0.00042 -0.00045 3.12826 D200 -0.00294 0.00000 -0.00002 -0.00002 -0.00004 -0.00298 D201 0.01840 0.00004 -0.00050 0.00155 0.00104 0.01945 D202 -3.13313 0.00000 -0.00051 0.00114 0.00063 -3.13250 D203 -3.12831 0.00002 -0.00004 0.00017 0.00014 -3.12817 D204 0.00335 -0.00002 -0.00004 -0.00024 -0.00028 0.00307 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.223102 0.001800 NO RMS Displacement 0.048965 0.001200 NO Predicted change in Energy=-2.659215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.422598 0.033548 -1.163872 2 6 0 -0.750173 0.356329 -2.874621 3 1 0 -0.699542 -0.629939 -3.347970 4 1 0 -1.519700 0.921376 -3.410449 5 6 0 0.616042 1.045024 -3.004273 6 1 0 0.738264 1.334722 -4.054309 7 1 0 0.650709 1.976296 -2.428927 8 6 0 1.803683 0.150869 -2.615400 9 1 0 2.731995 0.547499 -3.037611 10 1 0 1.654617 -0.852829 -3.027239 11 15 0 2.020498 0.006328 -0.775379 12 46 0 0.052090 -0.466014 0.514779 13 6 0 -2.567240 -1.340219 -1.546078 14 6 0 -3.828073 -1.124462 -2.116331 15 6 0 -2.117363 -2.651430 -1.340241 16 6 0 -4.633559 -2.208945 -2.463400 17 1 0 -4.184631 -0.112180 -2.274945 18 6 0 -2.921460 -3.733274 -1.695072 19 1 0 -1.145296 -2.814362 -0.881375 20 6 0 -4.182229 -3.513157 -2.252957 21 1 0 -5.614245 -2.034854 -2.896066 22 1 0 -2.569303 -4.745665 -1.522971 23 1 0 -4.812869 -4.355853 -2.519253 24 6 0 -2.479169 1.482583 -0.818967 25 6 0 -2.118224 2.753392 -1.289940 26 6 0 -3.597971 1.355108 0.018989 27 6 0 -2.869641 3.875447 -0.941348 28 1 0 -1.247953 2.878958 -1.924851 29 6 0 -4.348982 2.478413 0.358190 30 1 0 -3.875208 0.385412 0.415583 31 6 0 -3.988470 3.739605 -0.118761 32 1 0 -2.579587 4.853325 -1.313773 33 1 0 -5.209128 2.364434 1.010092 34 1 0 -4.573229 4.613105 0.153037 35 6 0 3.572446 -0.938417 -0.603612 36 6 0 4.019088 -1.822097 -1.596139 37 6 0 4.307777 -0.819642 0.587613 38 6 0 5.184987 -2.565160 -1.407901 39 1 0 3.466449 -1.939662 -2.522019 40 6 0 5.473358 -1.560446 0.767848 41 1 0 3.955493 -0.161735 1.372496 42 6 0 5.915603 -2.433821 -0.227282 43 1 0 5.520999 -3.243948 -2.186000 44 1 0 6.031875 -1.460073 1.693288 45 1 0 6.822770 -3.012285 -0.081349 46 6 0 2.497716 1.731125 -0.370198 47 6 0 3.750070 2.248333 -0.731295 48 6 0 1.559484 2.572899 0.243871 49 6 0 4.056331 3.585622 -0.485981 50 1 0 4.489104 1.598242 -1.189889 51 6 0 1.865707 3.913309 0.482646 52 1 0 0.595357 2.171459 0.541829 53 6 0 3.113188 4.420803 0.118331 54 1 0 5.031132 3.975929 -0.763365 55 1 0 1.132011 4.555199 0.960705 56 1 0 3.354060 5.462135 0.310198 57 6 0 -1.588417 -0.513596 1.735449 58 6 0 -2.491849 -1.576189 1.815654 59 6 0 -1.820868 0.627476 2.513995 60 6 0 -3.626140 -1.486856 2.630319 61 1 0 -2.330910 -2.475662 1.233529 62 6 0 -2.946866 0.715980 3.333633 63 1 0 -1.123259 1.458951 2.478437 64 6 0 -3.861592 -0.337781 3.386222 65 1 0 -4.324132 -2.319067 2.672129 66 1 0 -3.111788 1.611759 3.927117 67 1 0 -4.743241 -0.268017 4.016919 68 35 0 1.432612 -1.143003 2.487090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1144115 0.0691019 0.0640756 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5591.1035921736 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5590.8805981898 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25073 LenP2D= 76603. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.77D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.017519 0.000575 0.000674 Ang= 2.01 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36144374 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25073 LenP2D= 76603. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000507990 0.000359943 -0.000139024 2 6 -0.000131002 -0.000136740 -0.000100299 3 1 -0.000025332 0.000072682 -0.000079015 4 1 -0.000023685 0.000072630 0.000082602 5 6 -0.000127310 -0.000140879 0.000024823 6 1 0.000010377 0.000064235 -0.000056929 7 1 -0.000044375 0.000031849 -0.000052328 8 6 0.000335732 -0.000033965 -0.000117600 9 1 -0.000169226 0.000054347 0.000062930 10 1 -0.000004103 -0.000093122 0.000047758 11 15 -0.000157145 0.000014864 -0.000218307 12 46 0.000402448 -0.000507157 0.000978543 13 6 0.000171614 0.000765052 -0.000069859 14 6 -0.000049185 -0.000026094 -0.000051851 15 6 -0.000273984 -0.000338805 0.000021969 16 6 0.000083369 -0.000197273 0.000009392 17 1 0.000094094 -0.000018159 0.000006592 18 6 -0.000078842 -0.000094312 -0.000002464 19 1 0.000019307 0.000123562 0.000016005 20 6 0.000056548 0.000169926 -0.000003110 21 1 -0.000063670 -0.000026402 0.000004331 22 1 -0.000012166 -0.000005964 0.000033397 23 1 0.000047501 -0.000008007 0.000041862 24 6 -0.000297178 -0.000154794 0.000142485 25 6 -0.000080907 0.000119763 0.000189994 26 6 0.000165222 -0.000035919 -0.000098549 27 6 -0.000012870 0.000065226 -0.000090651 28 1 0.000146066 -0.000114015 -0.000048508 29 6 -0.000031085 0.000072590 0.000205935 30 1 -0.000120288 0.000067036 0.000025228 31 6 -0.000046664 -0.000112613 0.000001264 32 1 0.000021138 -0.000009437 -0.000006356 33 1 -0.000007396 -0.000043759 -0.000037386 34 1 0.000011066 0.000035373 -0.000046657 35 6 0.000004038 -0.000138348 -0.000026840 36 6 0.000137995 0.000108446 0.000100201 37 6 0.000000179 0.000119853 -0.000222160 38 6 -0.000115060 -0.000039809 -0.000083435 39 1 0.000000028 0.000068818 -0.000093275 40 6 0.000075837 0.000160736 -0.000082978 41 1 -0.000121162 -0.000065834 0.000190812 42 6 0.000088647 -0.000026120 0.000126593 43 1 -0.000002710 -0.000001430 0.000051120 44 1 -0.000011130 -0.000017206 -0.000011667 45 1 -0.000064100 -0.000037422 0.000027871 46 6 -0.000204339 0.000040800 0.000043537 47 6 -0.000239732 0.000047342 0.000022682 48 6 -0.000042578 0.000071989 0.000068481 49 6 0.000032106 -0.000021836 -0.000016763 50 1 0.000114899 0.000028025 -0.000016799 51 6 -0.000074380 -0.000016577 0.000039928 52 1 0.000080389 -0.000109008 0.000055627 53 6 0.000161055 -0.000114036 -0.000057316 54 1 0.000065985 0.000003540 -0.000036686 55 1 0.000001541 0.000007210 0.000007727 56 1 -0.000015801 0.000000647 -0.000011105 57 6 0.000061148 -0.000155519 -0.000006240 58 6 -0.000469463 0.000249370 -0.000017790 59 6 -0.000417772 -0.000181839 0.000402765 60 6 0.000105775 -0.000086807 -0.000272363 61 1 0.000155837 -0.000297371 0.000040873 62 6 0.000094536 0.000086669 -0.000312672 63 1 0.000018255 0.000127886 -0.000156575 64 6 0.000052977 -0.000044166 0.000121927 65 1 0.000097636 -0.000115133 0.000042493 66 1 0.000011564 -0.000035566 0.000052958 67 1 0.000056851 0.000015176 -0.000074049 68 35 0.000044892 0.000375857 -0.000573102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978543 RMS 0.000164699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679943 RMS 0.000108032 Search for a local minimum. Step number 26 out of a maximum of 408 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 22 23 24 25 26 DE= -2.34D-06 DEPred=-2.66D-05 R= 8.82D-02 Trust test= 8.82D-02 RLast= 2.64D-01 DXMaxT set to 2.18D-01 ITU= -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00294 0.00358 0.00467 0.00551 Eigenvalues --- 0.00662 0.00687 0.01035 0.01106 0.01354 Eigenvalues --- 0.01483 0.01549 0.01646 0.01763 0.01864 Eigenvalues --- 0.01919 0.02018 0.02041 0.02055 0.02062 Eigenvalues --- 0.02075 0.02079 0.02084 0.02089 0.02092 Eigenvalues --- 0.02097 0.02101 0.02106 0.02113 0.02120 Eigenvalues --- 0.02122 0.02124 0.02126 0.02134 0.02135 Eigenvalues --- 0.02137 0.02140 0.02141 0.02144 0.02144 Eigenvalues --- 0.02145 0.02149 0.02151 0.02157 0.02165 Eigenvalues --- 0.02167 0.02177 0.02182 0.02190 0.02197 Eigenvalues --- 0.02206 0.02224 0.02252 0.02451 0.02591 Eigenvalues --- 0.02813 0.03060 0.03545 0.04021 0.04322 Eigenvalues --- 0.04628 0.04768 0.05369 0.05879 0.06172 Eigenvalues --- 0.07244 0.07543 0.07904 0.08301 0.08512 Eigenvalues --- 0.08680 0.09255 0.09868 0.10543 0.11330 Eigenvalues --- 0.12452 0.12717 0.13855 0.14740 0.15245 Eigenvalues --- 0.15753 0.15932 0.15968 0.15977 0.15991 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16005 0.16007 0.16009 0.16015 0.16032 Eigenvalues --- 0.16036 0.16050 0.16132 0.16162 0.16647 Eigenvalues --- 0.16793 0.17934 0.18834 0.20157 0.21362 Eigenvalues --- 0.21847 0.21941 0.21998 0.22000 0.22003 Eigenvalues --- 0.22021 0.22024 0.22030 0.22051 0.22071 Eigenvalues --- 0.22078 0.22763 0.23283 0.23427 0.23513 Eigenvalues --- 0.23564 0.23685 0.24065 0.24323 0.24484 Eigenvalues --- 0.26863 0.27431 0.27737 0.29347 0.31030 Eigenvalues --- 0.33447 0.33634 0.33939 0.34059 0.34230 Eigenvalues --- 0.34241 0.34471 0.34709 0.34909 0.35012 Eigenvalues --- 0.35040 0.35072 0.35095 0.35128 0.35184 Eigenvalues --- 0.35230 0.35250 0.35266 0.35271 0.35279 Eigenvalues --- 0.35286 0.35358 0.35418 0.35471 0.35490 Eigenvalues --- 0.35563 0.35768 0.35902 0.36140 0.36278 Eigenvalues --- 0.36662 0.37647 0.40329 0.40999 0.41506 Eigenvalues --- 0.41627 0.41722 0.41796 0.41839 0.41953 Eigenvalues --- 0.42103 0.42373 0.43348 0.44799 0.45063 Eigenvalues --- 0.45172 0.45290 0.45503 0.45542 0.45726 Eigenvalues --- 0.45772 0.45832 0.46010 0.46120 0.46228 Eigenvalues --- 0.46267 0.46311 0.46366 0.46605 0.46676 Eigenvalues --- 0.46829 0.46953 0.54705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.29326492D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10454 0.32832 -0.11252 -0.17036 -0.07059 RFO-DIIS coefs: -0.15331 0.07392 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02177769 RMS(Int)= 0.00007060 Iteration 2 RMS(Cart)= 0.00017978 RMS(Int)= 0.00004045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52676 -0.00007 0.00109 -0.00033 0.00075 3.52751 R2 4.32666 0.00044 0.00016 -0.00024 -0.00007 4.32659 R3 3.45542 -0.00020 0.00041 -0.00044 -0.00004 3.45538 R4 3.45102 -0.00030 0.00047 -0.00066 -0.00019 3.45083 R5 2.06953 -0.00011 -0.00007 -0.00005 -0.00012 2.06941 R6 2.06885 0.00006 -0.00017 0.00012 -0.00006 2.06879 R7 2.90161 -0.00011 -0.00009 0.00004 -0.00005 2.90156 R8 2.07133 -0.00002 -0.00006 0.00003 -0.00003 2.07130 R9 2.06965 0.00006 0.00006 0.00015 0.00022 2.06987 R10 2.90381 -0.00027 0.00032 -0.00015 0.00013 2.90393 R11 2.06780 0.00019 -0.00018 0.00021 0.00003 2.06783 R12 2.06944 0.00010 -0.00012 0.00010 -0.00002 2.06942 R13 3.51183 -0.00014 -0.00029 0.00006 -0.00021 3.51162 R14 4.53623 0.00022 -0.00029 0.00003 -0.00024 4.53599 R15 3.44873 -0.00007 -0.00002 0.00002 0.00000 3.44873 R16 3.46745 -0.00007 -0.00038 -0.00007 -0.00045 3.46700 R17 3.86520 -0.00001 0.00046 -0.00009 0.00036 3.86556 R18 4.72589 0.00013 -0.00099 0.00146 0.00047 4.72636 R19 2.64659 0.00002 0.00036 -0.00003 0.00034 2.64692 R20 2.64833 0.00029 -0.00065 0.00044 -0.00021 2.64813 R21 2.63572 0.00013 -0.00024 0.00017 -0.00007 2.63565 R22 2.05016 0.00000 0.00002 0.00004 0.00006 2.05022 R23 2.63403 0.00002 0.00020 -0.00007 0.00013 2.63415 R24 2.05452 -0.00007 0.00002 -0.00006 -0.00004 2.05449 R25 2.63815 -0.00009 0.00018 -0.00006 0.00013 2.63828 R26 2.05212 -0.00006 0.00004 -0.00007 -0.00003 2.05209 R27 2.63834 0.00010 -0.00014 0.00007 -0.00007 2.63827 R28 2.05152 0.00001 0.00000 0.00001 0.00001 2.05153 R29 2.05169 0.00005 -0.00003 0.00006 0.00003 2.05171 R30 2.65037 0.00002 -0.00001 -0.00004 -0.00005 2.65032 R31 2.65245 -0.00004 -0.00050 0.00023 -0.00027 2.65218 R32 2.63558 0.00006 -0.00007 0.00005 -0.00003 2.63555 R33 2.04950 -0.00016 0.00030 -0.00024 0.00006 2.04956 R34 2.63269 -0.00009 0.00009 -0.00004 0.00005 2.63274 R35 2.04794 -0.00011 0.00011 -0.00008 0.00002 2.04796 R36 2.63675 -0.00002 0.00004 0.00001 0.00005 2.63680 R37 2.05196 -0.00001 0.00002 -0.00002 -0.00000 2.05196 R38 2.63754 -0.00003 -0.00005 0.00002 -0.00004 2.63751 R39 2.05087 0.00002 -0.00001 0.00001 0.00001 2.05087 R40 2.05174 0.00006 -0.00004 0.00006 0.00002 2.05176 R41 2.64932 -0.00008 0.00010 -0.00011 -0.00001 2.64931 R42 2.65494 0.00002 0.00006 -0.00005 0.00000 2.65494 R43 2.63676 0.00004 -0.00011 0.00005 -0.00005 2.63670 R44 2.04971 -0.00006 0.00011 -0.00005 0.00006 2.04977 R45 2.63199 -0.00004 0.00012 -0.00006 0.00006 2.63204 R46 2.04666 -0.00022 0.00021 -0.00031 -0.00010 2.04656 R47 2.63541 -0.00006 0.00011 -0.00009 0.00002 2.63543 R48 2.05198 0.00005 -0.00002 0.00005 0.00003 2.05201 R49 2.63795 0.00017 -0.00013 0.00017 0.00005 2.63799 R50 2.05142 0.00002 -0.00001 0.00002 0.00001 2.05143 R51 2.05178 0.00008 -0.00005 0.00009 0.00004 2.05182 R52 2.64986 0.00002 -0.00015 0.00016 0.00001 2.64986 R53 2.64962 -0.00014 -0.00016 -0.00009 -0.00025 2.64937 R54 2.63366 -0.00003 -0.00002 -0.00007 -0.00009 2.63357 R55 2.05198 -0.00009 0.00016 -0.00019 -0.00003 2.05195 R56 2.63716 -0.00013 0.00019 -0.00015 0.00004 2.63720 R57 2.05231 0.00009 0.00010 0.00012 0.00022 2.05253 R58 2.64037 0.00002 -0.00002 0.00005 0.00004 2.64041 R59 2.05235 -0.00007 0.00003 -0.00007 -0.00003 2.05231 R60 2.63648 -0.00016 0.00005 -0.00013 -0.00008 2.63640 R61 2.05179 -0.00000 0.00000 -0.00001 -0.00001 2.05178 R62 2.05207 0.00001 -0.00002 0.00002 0.00001 2.05208 R63 2.64003 0.00006 0.00017 0.00013 0.00030 2.64032 R64 2.64711 -0.00003 -0.00034 0.00033 -0.00000 2.64711 R65 2.64445 0.00031 -0.00034 0.00023 -0.00011 2.64434 R66 2.04739 0.00022 -0.00022 0.00038 0.00016 2.04754 R67 2.63717 0.00030 -0.00015 0.00027 0.00013 2.63730 R68 2.05214 0.00010 -0.00000 0.00007 0.00006 2.05220 R69 2.63696 -0.00000 0.00016 -0.00013 0.00003 2.63699 R70 2.05409 0.00015 -0.00009 0.00016 0.00007 2.05415 R71 2.63879 0.00009 -0.00008 0.00005 -0.00003 2.63876 R72 2.05437 -0.00006 0.00003 -0.00006 -0.00002 2.05435 R73 2.05273 0.00009 -0.00006 0.00010 0.00003 2.05276 A1 2.06888 0.00007 0.00126 -0.00046 0.00075 2.06963 A2 1.73542 0.00004 0.00050 0.00067 0.00121 1.73663 A3 1.81764 -0.00014 -0.00240 0.00038 -0.00202 1.81562 A4 1.97416 -0.00008 -0.00001 0.00029 0.00027 1.97443 A5 1.99029 -0.00002 0.00114 -0.00146 -0.00030 1.99000 A6 1.84776 0.00015 -0.00088 0.00099 0.00010 1.84786 A7 1.83082 0.00001 0.00171 -0.00050 0.00122 1.83204 A8 1.85944 0.00005 -0.00012 0.00006 -0.00001 1.85943 A9 2.06640 0.00001 -0.00183 0.00045 -0.00149 2.06491 A10 1.86060 0.00000 0.00011 0.00002 0.00012 1.86071 A11 1.90318 0.00001 -0.00001 0.00009 0.00011 1.90330 A12 1.93114 -0.00007 0.00037 -0.00016 0.00023 1.93137 A13 1.87407 -0.00000 0.00072 -0.00021 0.00054 1.87462 A14 1.94464 0.00003 -0.00015 0.00020 0.00009 1.94473 A15 1.98814 -0.00001 -0.00130 0.00004 -0.00137 1.98677 A16 1.84937 -0.00002 0.00028 -0.00028 -0.00002 1.84935 A17 1.88604 0.00002 0.00015 0.00033 0.00052 1.88656 A18 1.91493 -0.00001 0.00043 -0.00010 0.00035 1.91528 A19 1.92530 -0.00005 0.00071 0.00011 0.00086 1.92616 A20 1.91023 0.00008 -0.00023 -0.00005 -0.00031 1.90992 A21 1.96709 0.00000 -0.00118 0.00022 -0.00097 1.96612 A22 1.87821 -0.00001 0.00014 -0.00023 -0.00010 1.87811 A23 1.88731 -0.00001 -0.00014 0.00018 0.00004 1.88735 A24 1.89331 -0.00002 0.00077 -0.00026 0.00051 1.89382 A25 2.03956 0.00013 -0.00030 -0.00026 -0.00059 2.03897 A26 1.80562 -0.00026 0.00040 -0.00081 -0.00045 1.80516 A27 1.74759 0.00009 -0.00035 0.00062 0.00030 1.74789 A28 2.14704 0.00013 -0.00281 0.00000 -0.00279 2.14425 A29 1.85412 -0.00013 0.00369 0.00004 0.00372 1.85784 A30 1.81796 0.00005 -0.00007 0.00072 0.00067 1.81863 A31 1.66210 -0.00024 0.00064 0.00041 0.00085 1.66295 A32 1.49676 0.00026 -0.00233 0.00088 -0.00108 1.49568 A33 3.02189 0.00004 -0.00050 0.00197 0.00107 3.02296 A34 2.95708 -0.00005 0.00757 0.00052 0.00811 2.96519 A35 1.59527 0.00021 0.00175 -0.00220 -0.00065 1.59462 A36 1.53658 -0.00023 -0.00149 0.00067 -0.00048 1.53610 A37 2.13285 0.00068 -0.00244 0.00206 -0.00037 2.13247 A38 2.06153 -0.00066 0.00241 -0.00214 0.00027 2.06181 A39 2.08626 -0.00002 0.00003 0.00006 0.00010 2.08635 A40 2.09606 -0.00008 0.00024 -0.00032 -0.00008 2.09599 A41 2.09341 0.00013 -0.00050 0.00061 0.00011 2.09353 A42 2.09360 -0.00005 0.00025 -0.00029 -0.00004 2.09356 A43 2.09856 0.00003 -0.00018 0.00014 -0.00004 2.09852 A44 2.08199 -0.00012 0.00030 -0.00039 -0.00010 2.08189 A45 2.10240 0.00009 -0.00010 0.00026 0.00016 2.10256 A46 2.09691 0.00010 -0.00032 0.00027 -0.00005 2.09686 A47 2.08981 -0.00004 0.00018 -0.00011 0.00007 2.08989 A48 2.09646 -0.00005 0.00014 -0.00016 -0.00002 2.09644 A49 2.09474 -0.00007 0.00021 -0.00022 -0.00001 2.09473 A50 2.09014 0.00004 -0.00013 0.00015 0.00001 2.09015 A51 2.09821 0.00003 -0.00007 0.00008 0.00001 2.09822 A52 2.09378 0.00004 0.00002 0.00008 0.00009 2.09387 A53 2.09481 -0.00005 0.00010 -0.00015 -0.00005 2.09476 A54 2.09459 0.00001 -0.00011 0.00007 -0.00004 2.09455 A55 2.10208 -0.00005 -0.00086 0.00005 -0.00081 2.10126 A56 2.09654 0.00003 0.00099 -0.00026 0.00073 2.09726 A57 2.08048 0.00002 0.00007 0.00008 0.00015 2.08062 A58 2.10178 -0.00000 -0.00014 0.00006 -0.00007 2.10171 A59 2.10366 -0.00009 0.00023 -0.00040 -0.00017 2.10349 A60 2.07773 0.00010 -0.00010 0.00034 0.00024 2.07797 A61 2.09649 -0.00003 0.00016 -0.00019 -0.00003 2.09646 A62 2.09861 -0.00006 0.00007 -0.00019 -0.00011 2.09850 A63 2.08801 0.00009 -0.00025 0.00039 0.00014 2.08815 A64 2.09560 -0.00005 0.00010 -0.00013 -0.00003 2.09557 A65 2.08849 0.00004 0.00002 0.00006 0.00008 2.08857 A66 2.09910 0.00001 -0.00012 0.00007 -0.00005 2.09905 A67 2.10150 0.00005 -0.00014 0.00010 -0.00004 2.10146 A68 2.08153 -0.00005 0.00027 -0.00023 0.00003 2.08156 A69 2.10004 0.00000 -0.00012 0.00012 0.00000 2.10004 A70 2.09041 0.00002 -0.00006 0.00009 0.00003 2.09044 A71 2.09569 -0.00001 -0.00001 -0.00006 -0.00007 2.09562 A72 2.09707 -0.00001 0.00007 -0.00003 0.00004 2.09711 A73 2.13009 -0.00042 0.00035 -0.00106 -0.00072 2.12937 A74 2.07273 0.00033 -0.00035 0.00099 0.00064 2.07338 A75 2.07923 0.00010 -0.00002 0.00009 0.00007 2.07930 A76 2.10176 0.00001 -0.00001 0.00009 0.00008 2.10184 A77 2.10635 -0.00010 0.00009 -0.00033 -0.00024 2.10611 A78 2.07507 0.00009 -0.00008 0.00024 0.00016 2.07523 A79 2.09759 -0.00010 -0.00003 -0.00013 -0.00016 2.09744 A80 2.08929 0.00010 -0.00010 0.00020 0.00009 2.08939 A81 2.09616 -0.00000 0.00012 -0.00006 0.00006 2.09622 A82 2.09648 -0.00004 0.00005 -0.00013 -0.00008 2.09640 A83 2.08839 0.00000 -0.00004 0.00009 0.00005 2.08845 A84 2.09831 0.00004 -0.00001 0.00004 0.00003 2.09833 A85 2.10093 0.00003 0.00003 0.00007 0.00010 2.10104 A86 2.08484 -0.00000 -0.00010 0.00004 -0.00006 2.08478 A87 2.09737 -0.00003 0.00007 -0.00011 -0.00004 2.09733 A88 2.09029 0.00001 -0.00003 0.00002 -0.00001 2.09029 A89 2.09593 -0.00002 -0.00002 -0.00005 -0.00007 2.09586 A90 2.09695 0.00002 0.00004 0.00003 0.00007 2.09703 A91 2.12014 0.00046 -0.00166 0.00117 -0.00048 2.11965 A92 2.07946 -0.00056 0.00136 -0.00130 0.00006 2.07953 A93 2.08170 0.00010 0.00034 0.00014 0.00047 2.08217 A94 2.10001 -0.00016 0.00015 -0.00033 -0.00018 2.09983 A95 2.08953 0.00001 -0.00015 -0.00003 -0.00018 2.08935 A96 2.09352 0.00015 -0.00000 0.00035 0.00035 2.09387 A97 2.09989 0.00004 -0.00050 0.00016 -0.00034 2.09954 A98 2.08550 -0.00013 0.00004 -0.00030 -0.00025 2.08525 A99 2.09774 0.00009 0.00046 0.00014 0.00060 2.09834 A100 2.09596 0.00003 -0.00030 0.00012 -0.00018 2.09578 A101 2.09108 0.00001 0.00006 0.00011 0.00017 2.09124 A102 2.09614 -0.00004 0.00025 -0.00023 0.00002 2.09616 A103 2.09545 -0.00006 0.00024 -0.00023 0.00001 2.09546 A104 2.08851 0.00003 0.00021 0.00010 0.00031 2.08882 A105 2.09918 0.00002 -0.00045 0.00013 -0.00032 2.09886 A106 2.09332 0.00005 0.00008 0.00015 0.00023 2.09355 A107 2.09427 -0.00004 0.00007 -0.00014 -0.00007 2.09420 A108 2.09557 -0.00001 -0.00016 -0.00000 -0.00016 2.09541 A109 2.17806 0.00033 -0.00396 0.00045 -0.00351 2.17456 A110 2.03291 -0.00030 0.00394 -0.00020 0.00374 2.03665 A111 2.07186 -0.00002 0.00004 -0.00020 -0.00016 2.07170 A112 2.10486 0.00004 0.00001 0.00013 0.00014 2.10500 A113 2.09966 0.00023 -0.00132 0.00120 -0.00012 2.09954 A114 2.07853 -0.00026 0.00130 -0.00132 -0.00001 2.07852 A115 2.10829 0.00000 0.00004 -0.00004 -0.00000 2.10829 A116 2.09314 0.00018 -0.00071 0.00113 0.00042 2.09355 A117 2.08174 -0.00019 0.00067 -0.00108 -0.00041 2.08132 A118 2.09982 -0.00002 -0.00009 0.00002 -0.00007 2.09975 A119 2.08750 -0.00002 0.00017 -0.00011 0.00007 2.08756 A120 2.09587 0.00003 -0.00008 0.00009 0.00001 2.09587 A121 2.09764 0.00002 -0.00003 0.00008 0.00005 2.09769 A122 2.08897 -0.00001 -0.00002 -0.00002 -0.00004 2.08894 A123 2.09656 -0.00001 0.00005 -0.00006 -0.00001 2.09655 A124 2.08344 -0.00002 0.00005 -0.00002 0.00002 2.08346 A125 2.09943 0.00004 -0.00014 0.00010 -0.00004 2.09940 A126 2.10027 -0.00002 0.00010 -0.00009 0.00001 2.10028 D1 1.53285 0.00002 0.00951 -0.00021 0.00930 1.54215 D2 -2.78166 0.00004 0.01032 -0.00037 0.00995 -2.77171 D3 -0.59379 -0.00001 0.00934 -0.00021 0.00914 -0.58465 D4 -0.61228 0.00005 0.00847 -0.00083 0.00762 -0.60465 D5 1.35640 0.00008 0.00928 -0.00099 0.00828 1.36468 D6 -2.73891 0.00002 0.00830 -0.00082 0.00746 -2.73145 D7 -2.51695 -0.00009 0.00988 -0.00220 0.00766 -2.50929 D8 -0.54827 -0.00006 0.01069 -0.00236 0.00832 -0.53996 D9 1.63960 -0.00011 0.00971 -0.00220 0.00750 1.64710 D10 0.14459 -0.00000 -0.01168 0.00006 -0.01169 0.13290 D11 3.10185 -0.00005 -0.00424 0.00071 -0.00356 3.09830 D12 -2.73932 -0.00018 -0.05288 -0.00375 -0.05668 -2.79600 D13 2.16533 0.00004 -0.01009 0.00087 -0.00928 2.15605 D14 -1.16060 -0.00001 -0.00266 0.00151 -0.00114 -1.16174 D15 -0.71859 -0.00014 -0.05130 -0.00295 -0.05426 -0.77285 D16 -2.00507 0.00016 -0.01041 0.00129 -0.00916 -2.01423 D17 0.95219 0.00012 -0.00297 0.00194 -0.00102 0.95117 D18 1.39420 -0.00002 -0.05161 -0.00252 -0.05415 1.34005 D19 -1.37444 -0.00003 0.00908 -0.00500 0.00407 -1.37037 D20 1.69011 -0.00005 0.00925 -0.00524 0.00400 1.69411 D21 2.69764 -0.00010 0.00724 -0.00503 0.00222 2.69986 D22 -0.52100 -0.00011 0.00741 -0.00528 0.00215 -0.51885 D23 0.50602 -0.00013 0.00645 -0.00409 0.00235 0.50837 D24 -2.71262 -0.00015 0.00662 -0.00433 0.00228 -2.71034 D25 -0.61870 0.00007 -0.00505 0.00117 -0.00385 -0.62255 D26 2.62075 0.00007 -0.00727 0.00267 -0.00457 2.61618 D27 1.66209 0.00003 -0.00452 -0.00017 -0.00471 1.65739 D28 -1.38165 0.00003 -0.00673 0.00133 -0.00542 -1.38706 D29 -2.43942 0.00003 -0.00444 -0.00003 -0.00448 -2.44390 D30 0.80003 0.00003 -0.00665 0.00147 -0.00520 0.79483 D31 -2.93684 0.00004 0.00144 0.00031 0.00172 -2.93511 D32 -0.91903 0.00003 0.00211 -0.00004 0.00207 -0.91696 D33 1.25872 0.00003 0.00155 0.00002 0.00154 1.26026 D34 1.25679 0.00002 0.00045 0.00060 0.00105 1.25783 D35 -3.00859 0.00000 0.00113 0.00025 0.00139 -3.00720 D36 -0.83083 0.00000 0.00056 0.00031 0.00086 -0.82997 D37 -0.78428 0.00005 0.00012 0.00061 0.00071 -0.78357 D38 1.23353 0.00004 0.00079 0.00026 0.00105 1.23458 D39 -2.87190 0.00004 0.00022 0.00032 0.00052 -2.87138 D40 2.80534 0.00001 -0.00583 -0.00001 -0.00585 2.79950 D41 0.74200 -0.00000 -0.00628 0.00023 -0.00605 0.73595 D42 -1.36644 -0.00004 -0.00631 0.00045 -0.00585 -1.37229 D43 0.72450 0.00000 -0.00604 0.00000 -0.00604 0.71846 D44 -1.33884 -0.00001 -0.00649 0.00025 -0.00624 -1.34509 D45 2.83590 -0.00004 -0.00652 0.00047 -0.00604 2.82986 D46 -1.28430 0.00003 -0.00667 0.00020 -0.00649 -1.29078 D47 2.93554 0.00002 -0.00712 0.00045 -0.00669 2.92885 D48 0.82710 -0.00002 -0.00715 0.00067 -0.00649 0.82061 D49 0.82631 0.00006 -0.00232 -0.00039 -0.00275 0.82356 D50 -3.03930 0.00010 -0.00631 -0.00146 -0.00783 -3.04713 D51 -1.16561 0.00011 -0.00639 -0.00072 -0.00715 -1.17276 D52 2.95925 -0.00000 -0.00229 0.00003 -0.00227 2.95698 D53 -0.90636 0.00004 -0.00628 -0.00105 -0.00735 -0.91371 D54 0.96733 0.00005 -0.00636 -0.00031 -0.00667 0.96066 D55 -1.29177 -0.00002 -0.00179 -0.00029 -0.00209 -1.29387 D56 1.12580 0.00001 -0.00579 -0.00136 -0.00717 1.11863 D57 2.99949 0.00002 -0.00586 -0.00062 -0.00649 2.99300 D58 -0.25698 -0.00001 0.00914 0.00017 0.00935 -0.24763 D59 -1.91360 -0.00012 0.01330 -0.00718 0.00608 -1.90752 D60 2.85416 0.00002 0.01386 0.00111 0.01481 2.86897 D61 -2.52241 0.00011 0.01228 0.00186 0.01419 -2.50822 D62 2.10416 0.00000 0.01644 -0.00549 0.01092 2.11508 D63 0.58874 0.00014 0.01700 0.00280 0.01965 0.60838 D64 1.67434 0.00008 0.01095 0.00082 0.01185 1.68619 D65 0.01772 -0.00003 0.01511 -0.00653 0.00858 0.02630 D66 -1.49770 0.00011 0.01567 0.00176 0.01730 -1.48040 D67 -0.46126 -0.00000 -0.00444 -0.00046 -0.00489 -0.46614 D68 2.73196 -0.00006 -0.00392 -0.00082 -0.00472 2.72724 D69 1.89826 0.00002 -0.00728 -0.00180 -0.00908 1.88918 D70 -1.19171 -0.00004 -0.00676 -0.00215 -0.00891 -1.20062 D71 -2.28150 -0.00003 -0.00417 -0.00109 -0.00527 -2.28677 D72 0.91172 -0.00009 -0.00364 -0.00144 -0.00510 0.90662 D73 -1.24177 0.00009 0.00934 -0.00707 0.00228 -1.23949 D74 1.83342 0.00011 0.01006 -0.00687 0.00319 1.83662 D75 2.91200 -0.00005 0.00840 -0.00708 0.00133 2.91334 D76 -0.29599 -0.00002 0.00912 -0.00688 0.00225 -0.29374 D77 0.62204 -0.00015 0.00964 -0.00754 0.00207 0.62411 D78 -2.58595 -0.00012 0.01035 -0.00735 0.00298 -2.58297 D79 1.36636 0.00016 0.00573 0.00278 0.00851 1.37488 D80 -1.74629 -0.00001 0.00475 0.00060 0.00536 -1.74093 D81 3.03824 0.00023 0.00128 0.01003 0.01128 3.04952 D82 -0.07440 0.00006 0.00030 0.00785 0.00812 -0.06628 D83 -1.72410 0.00013 0.00082 0.00145 0.00230 -1.72180 D84 1.44644 -0.00004 -0.00016 -0.00073 -0.00086 1.44558 D85 3.07473 -0.00004 0.00041 -0.00082 -0.00042 3.07432 D86 -0.08245 -0.00005 0.00002 -0.00088 -0.00086 -0.08330 D87 0.01125 0.00000 0.00013 -0.00048 -0.00035 0.01090 D88 3.13725 -0.00001 -0.00025 -0.00054 -0.00079 3.13646 D89 -3.07159 0.00001 -0.00045 0.00066 0.00021 -3.07138 D90 0.09340 -0.00003 -0.00134 0.00032 -0.00102 0.09238 D91 -0.00493 0.00002 -0.00040 0.00052 0.00012 -0.00481 D92 -3.12312 -0.00001 -0.00129 0.00017 -0.00111 -3.12423 D93 -0.00830 -0.00003 0.00028 -0.00000 0.00028 -0.00802 D94 3.13098 0.00000 0.00013 0.00009 0.00022 3.13121 D95 -3.13431 -0.00002 0.00067 0.00005 0.00072 -3.13359 D96 0.00498 0.00002 0.00052 0.00014 0.00066 0.00564 D97 -0.00437 -0.00003 0.00027 -0.00008 0.00019 -0.00418 D98 -3.13091 -0.00003 0.00013 -0.00059 -0.00046 -3.13136 D99 3.11355 0.00001 0.00117 0.00026 0.00143 3.11498 D100 -0.01299 0.00000 0.00104 -0.00025 0.00079 -0.01220 D101 -0.00104 0.00002 -0.00042 0.00045 0.00003 -0.00101 D102 3.13625 0.00003 -0.00027 0.00025 -0.00002 3.13623 D103 -3.14032 -0.00001 -0.00027 0.00035 0.00008 -3.14023 D104 -0.00302 -0.00000 -0.00012 0.00016 0.00004 -0.00299 D105 0.00737 0.00000 0.00014 -0.00040 -0.00026 0.00711 D106 -3.12992 -0.00000 -0.00000 -0.00021 -0.00021 -3.13013 D107 3.13384 0.00001 0.00028 0.00011 0.00038 3.13423 D108 -0.00345 0.00001 0.00013 0.00030 0.00043 -0.00302 D109 -3.05606 0.00006 -0.00331 0.00240 -0.00090 -3.05696 D110 0.07878 0.00003 -0.00377 0.00192 -0.00185 0.07693 D111 -0.01142 0.00005 -0.00106 0.00089 -0.00016 -0.01159 D112 3.12341 0.00003 -0.00152 0.00042 -0.00111 3.12231 D113 3.06226 -0.00003 0.00269 -0.00149 0.00122 3.06347 D114 -0.06595 0.00001 0.00372 -0.00224 0.00150 -0.06445 D115 0.01731 -0.00002 0.00057 -0.00000 0.00057 0.01787 D116 -3.11090 0.00001 0.00160 -0.00075 0.00085 -3.11005 D117 0.00038 -0.00003 0.00050 -0.00081 -0.00031 0.00007 D118 -3.14055 -0.00003 0.00011 -0.00037 -0.00026 -3.14081 D119 -3.13456 -0.00001 0.00095 -0.00033 0.00062 -3.13393 D120 0.00770 -0.00000 0.00057 0.00010 0.00067 0.00837 D121 -0.01224 -0.00002 0.00048 -0.00098 -0.00050 -0.01274 D122 -3.13760 0.00004 -0.00018 0.00042 0.00024 -3.13737 D123 3.11604 -0.00006 -0.00054 -0.00024 -0.00078 3.11527 D124 -0.00932 -0.00000 -0.00121 0.00116 -0.00005 -0.00936 D125 0.00488 -0.00001 0.00056 -0.00018 0.00038 0.00526 D126 3.14110 -0.00001 0.00043 -0.00020 0.00023 3.14133 D127 -3.13738 -0.00002 0.00095 -0.00061 0.00033 -3.13705 D128 -0.00116 -0.00002 0.00081 -0.00063 0.00018 -0.00098 D129 0.00106 0.00004 -0.00105 0.00108 0.00002 0.00108 D130 -3.13516 0.00004 -0.00092 0.00109 0.00017 -3.13499 D131 3.12625 -0.00002 -0.00038 -0.00034 -0.00072 3.12553 D132 -0.00997 -0.00002 -0.00024 -0.00033 -0.00057 -0.01054 D133 -3.09939 -0.00004 0.00057 -0.00019 0.00038 -3.09901 D134 0.04297 -0.00003 -0.00013 0.00035 0.00022 0.04319 D135 -0.00961 0.00003 0.00004 0.00019 0.00023 -0.00938 D136 3.13275 0.00004 -0.00067 0.00073 0.00006 3.13281 D137 3.10505 0.00002 -0.00052 -0.00007 -0.00060 3.10445 D138 -0.01873 -0.00001 0.00032 -0.00061 -0.00029 -0.01902 D139 0.01355 -0.00002 -0.00003 -0.00038 -0.00041 0.01314 D140 -3.11023 -0.00005 0.00081 -0.00091 -0.00010 -3.11033 D141 0.00056 -0.00001 -0.00010 0.00014 0.00004 0.00060 D142 -3.13872 -0.00000 -0.00010 0.00012 0.00002 -3.13870 D143 3.14141 -0.00002 0.00060 -0.00040 0.00020 -3.14158 D144 0.00212 -0.00001 0.00059 -0.00041 0.00018 0.00230 D145 -0.00850 -0.00000 0.00007 0.00025 0.00032 -0.00818 D146 -3.14075 0.00000 0.00002 0.00013 0.00015 -3.14060 D147 3.11520 0.00002 -0.00077 0.00079 0.00001 3.11522 D148 -0.01704 0.00003 -0.00082 0.00067 -0.00016 -0.01720 D149 0.00464 -0.00002 0.00014 -0.00027 -0.00013 0.00451 D150 3.14159 0.00001 0.00003 -0.00003 0.00000 -3.14159 D151 -3.13928 -0.00003 0.00014 -0.00026 -0.00011 -3.13939 D152 -0.00232 0.00000 0.00003 -0.00001 0.00002 -0.00230 D153 -0.00067 0.00002 -0.00013 0.00008 -0.00005 -0.00072 D154 -3.13762 -0.00000 -0.00002 -0.00016 -0.00018 -3.13780 D155 3.13151 0.00002 -0.00008 0.00020 0.00012 3.13163 D156 -0.00544 -0.00001 0.00003 -0.00004 -0.00001 -0.00545 D157 3.07155 0.00004 -0.00009 0.00168 0.00159 3.07314 D158 -0.08693 0.00003 -0.00034 0.00126 0.00092 -0.08601 D159 -0.00356 0.00004 -0.00085 0.00153 0.00069 -0.00287 D160 3.12115 0.00003 -0.00110 0.00112 0.00002 3.12117 D161 -3.06759 -0.00007 -0.00027 -0.00153 -0.00180 -3.06938 D162 0.08475 -0.00005 0.00017 -0.00192 -0.00176 0.08299 D163 0.00909 -0.00003 0.00035 -0.00129 -0.00094 0.00815 D164 -3.12177 -0.00001 0.00078 -0.00169 -0.00090 -3.12267 D165 -0.00377 -0.00001 0.00054 -0.00053 0.00001 -0.00377 D166 3.13485 -0.00001 0.00013 -0.00036 -0.00023 3.13462 D167 -3.12844 -0.00001 0.00080 -0.00011 0.00068 -3.12776 D168 0.01018 -0.00001 0.00039 0.00006 0.00044 0.01063 D169 -0.00729 -0.00000 0.00044 0.00005 0.00049 -0.00680 D170 -3.13940 0.00001 0.00071 0.00018 0.00089 -3.13851 D171 3.12349 -0.00002 0.00000 0.00044 0.00045 3.12394 D172 -0.00862 -0.00001 0.00027 0.00057 0.00084 -0.00778 D173 0.00563 -0.00002 0.00026 -0.00072 -0.00046 0.00517 D174 3.13987 -0.00000 -0.00002 -0.00012 -0.00014 3.13973 D175 -3.13298 -0.00002 0.00067 -0.00089 -0.00022 -3.13321 D176 0.00126 -0.00000 0.00039 -0.00029 0.00010 0.00136 D177 -0.00011 0.00003 -0.00075 0.00096 0.00021 0.00010 D178 -3.13435 0.00001 -0.00047 0.00036 -0.00011 -3.13445 D179 3.13194 0.00002 -0.00101 0.00083 -0.00018 3.13176 D180 -0.00230 0.00000 -0.00073 0.00023 -0.00050 -0.00280 D181 -3.08191 -0.00015 -0.00113 -0.00109 -0.00220 -3.08411 D182 0.04192 -0.00006 -0.00123 -0.00053 -0.00175 0.04017 D183 0.03014 0.00002 -0.00006 0.00113 0.00107 0.03122 D184 -3.12922 0.00010 -0.00016 0.00170 0.00153 -3.12769 D185 3.09127 0.00011 0.00109 0.00133 0.00244 3.09371 D186 -0.04332 0.00011 0.00190 0.00020 0.00212 -0.04120 D187 -0.02322 -0.00005 0.00026 -0.00072 -0.00046 -0.02368 D188 3.12538 -0.00005 0.00108 -0.00185 -0.00078 3.12460 D189 -0.01253 0.00003 -0.00029 -0.00065 -0.00094 -0.01347 D190 3.12986 0.00002 -0.00036 0.00003 -0.00033 3.12952 D191 -3.13657 -0.00006 -0.00016 -0.00123 -0.00138 -3.13796 D192 0.00582 -0.00007 -0.00023 -0.00055 -0.00078 0.00504 D193 -0.00148 0.00003 -0.00011 -0.00018 -0.00029 -0.00177 D194 -3.13707 0.00002 -0.00003 -0.00021 -0.00024 -3.13732 D195 3.13316 0.00003 -0.00093 0.00095 0.00003 3.13319 D196 -0.00244 0.00002 -0.00085 0.00092 0.00008 -0.00236 D197 -0.01253 -0.00005 0.00044 -0.00027 0.00017 -0.01236 D198 3.13941 -0.00001 -0.00020 0.00081 0.00060 3.14002 D199 3.12826 -0.00004 0.00051 -0.00095 -0.00044 3.12782 D200 -0.00298 -0.00000 -0.00013 0.00013 -0.00000 -0.00298 D201 0.01945 0.00002 -0.00024 0.00068 0.00044 0.01989 D202 -3.13250 -0.00002 0.00040 -0.00040 0.00000 -3.13250 D203 -3.12817 0.00003 -0.00032 0.00071 0.00039 -3.12778 D204 0.00307 -0.00001 0.00032 -0.00037 -0.00005 0.00302 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.099225 0.001800 NO RMS Displacement 0.021892 0.001200 NO Predicted change in Energy=-1.729364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.423914 0.023942 -1.164120 2 6 0 -0.751076 0.333782 -2.877528 3 1 0 -0.700861 -0.655323 -3.344816 4 1 0 -1.519806 0.896202 -3.417186 5 6 0 0.615802 1.020591 -3.009895 6 1 0 0.739415 1.305053 -4.061183 7 1 0 0.651177 1.954687 -2.438970 8 6 0 1.801129 0.125855 -2.615080 9 1 0 2.730387 0.514277 -3.042848 10 1 0 1.647060 -0.881175 -3.016791 11 15 0 2.020260 -0.000576 -0.774112 12 46 0 0.050498 -0.446674 0.523065 13 6 0 -2.560240 -1.360604 -1.531873 14 6 0 -3.820156 -1.158375 -2.109500 15 6 0 -2.104862 -2.666674 -1.307080 16 6 0 -4.618982 -2.251214 -2.445415 17 1 0 -4.181327 -0.149995 -2.282131 18 6 0 -2.902482 -3.757028 -1.650570 19 1 0 -1.133246 -2.818701 -0.843583 20 6 0 -4.162063 -3.550367 -2.216141 21 1 0 -5.598824 -2.087689 -2.884036 22 1 0 -2.545968 -4.765367 -1.464215 23 1 0 -4.787572 -4.399572 -2.473781 24 6 0 -2.488892 1.471136 -0.838413 25 6 0 -2.130337 2.738686 -1.319800 26 6 0 -3.612141 1.347097 -0.006152 27 6 0 -2.888699 3.860878 -0.987108 28 1 0 -1.256063 2.861574 -1.949770 29 6 0 -4.370382 2.470369 0.316795 30 1 0 -3.887119 0.380238 0.398886 31 6 0 -4.012316 3.728279 -0.170496 32 1 0 -2.600404 4.836323 -1.367196 33 1 0 -5.233894 2.359206 0.964725 34 1 0 -4.602594 4.601901 0.088735 35 6 0 3.561786 -0.961034 -0.595765 36 6 0 3.992040 -1.864592 -1.577568 37 6 0 4.305072 -0.833838 0.589642 38 6 0 5.149590 -2.619370 -1.384684 39 1 0 3.432705 -1.988661 -2.498602 40 6 0 5.462219 -1.586667 0.774576 41 1 0 3.965336 -0.160183 1.366583 42 6 0 5.888145 -2.480007 -0.209927 43 1 0 5.472921 -3.313559 -2.154549 44 1 0 6.027012 -1.479765 1.695472 45 1 0 6.788848 -3.067608 -0.060354 46 6 0 2.516758 1.723034 -0.388597 47 6 0 3.772991 2.223019 -0.760342 48 6 0 1.590285 2.580291 0.221591 49 6 0 4.095023 3.558949 -0.528453 50 1 0 4.502603 1.560379 -1.216017 51 6 0 1.912480 3.919266 0.447162 52 1 0 0.623006 2.191746 0.526773 53 6 0 3.163832 4.409579 0.072882 54 1 0 5.072690 3.936163 -0.813683 55 1 0 1.188496 4.573643 0.923077 56 1 0 3.416937 5.449856 0.254459 57 6 0 -1.593137 -0.485975 1.740139 58 6 0 -2.483926 -1.558132 1.835756 59 6 0 -1.840923 0.664301 2.500188 60 6 0 -3.621354 -1.469334 2.645993 61 1 0 -2.310219 -2.465256 1.269231 62 6 0 -2.969782 0.752173 3.316063 63 1 0 -1.153283 1.503540 2.453524 64 6 0 -3.872197 -0.311318 3.383095 65 1 0 -4.309451 -2.309121 2.699600 66 1 0 -3.146553 1.655029 3.895218 67 1 0 -4.756028 -0.242181 4.010829 68 35 0 1.430208 -1.076448 2.511832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143596 0.0690138 0.0640616 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5589.6036223011 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5589.3807985299 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25070 LenP2D= 76574. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.77D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 0.006529 0.000336 0.000679 Ang= 0.75 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36145251 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25070 LenP2D= 76574. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000557826 0.000333024 -0.000056424 2 6 -0.000113858 -0.000144021 -0.000140349 3 1 -0.000031150 0.000055168 -0.000071898 4 1 -0.000020671 0.000056085 0.000082130 5 6 -0.000145079 -0.000153363 0.000035778 6 1 0.000020511 0.000056543 -0.000053401 7 1 -0.000028437 0.000004812 -0.000037433 8 6 0.000359124 0.000019779 -0.000090857 9 1 -0.000143541 0.000045571 0.000057595 10 1 -0.000003871 -0.000071785 0.000019197 11 15 -0.000208595 -0.000038399 -0.000330982 12 46 0.000499347 -0.000314524 0.001017052 13 6 0.000238830 0.000918919 -0.000062032 14 6 -0.000077823 -0.000089184 -0.000054099 15 6 -0.000281120 -0.000360402 0.000098298 16 6 0.000060074 -0.000227150 -0.000002990 17 1 0.000086240 -0.000022773 0.000035321 18 6 -0.000121800 -0.000062729 0.000003307 19 1 0.000028197 0.000110093 -0.000033621 20 6 0.000073704 0.000161008 -0.000012519 21 1 -0.000054340 -0.000022330 0.000004584 22 1 -0.000006661 -0.000006499 0.000020543 23 1 0.000041667 -0.000002630 0.000040649 24 6 -0.000329932 -0.000183526 0.000159002 25 6 -0.000073740 0.000133648 0.000119202 26 6 0.000176030 -0.000046163 -0.000126940 27 6 -0.000015695 0.000058491 -0.000075229 28 1 0.000143127 -0.000089890 -0.000035611 29 6 -0.000046967 0.000063829 0.000163814 30 1 -0.000108032 0.000050586 0.000019326 31 6 -0.000026385 -0.000105034 0.000013796 32 1 0.000017308 -0.000009812 -0.000009174 33 1 -0.000000117 -0.000038041 -0.000028302 34 1 0.000010258 0.000024836 -0.000043585 35 6 -0.000000493 -0.000123414 -0.000091163 36 6 0.000140472 0.000096216 0.000129797 37 6 0.000006305 0.000054561 -0.000178834 38 6 -0.000116717 -0.000050297 -0.000089205 39 1 -0.000043757 0.000039245 -0.000102262 40 6 0.000077700 0.000155552 -0.000088247 41 1 -0.000097441 -0.000034417 0.000164050 42 6 0.000077386 -0.000020623 0.000129980 43 1 -0.000000432 0.000002011 0.000040975 44 1 -0.000011823 -0.000019179 -0.000009134 45 1 -0.000055366 -0.000028448 0.000016539 46 6 -0.000255756 -0.000010687 0.000128908 47 6 -0.000234301 0.000018796 -0.000040800 48 6 0.000011840 0.000063582 0.000071707 49 6 0.000043962 -0.000025459 -0.000032082 50 1 0.000106495 0.000050364 -0.000003607 51 6 -0.000025320 -0.000028186 0.000034117 52 1 0.000017351 -0.000141118 0.000039988 53 6 0.000127244 -0.000083829 -0.000044259 54 1 0.000055756 0.000007994 -0.000032031 55 1 0.000020625 0.000006015 0.000016005 56 1 -0.000024440 -0.000006125 -0.000016808 57 6 0.000030166 -0.000243941 -0.000078248 58 6 -0.000465752 0.000365146 0.000030229 59 6 -0.000430673 -0.000199999 0.000385559 60 6 0.000115164 -0.000094948 -0.000288131 61 1 0.000159605 -0.000276029 0.000032996 62 6 0.000083952 0.000066343 -0.000271354 63 1 0.000052698 0.000119032 -0.000126286 64 6 0.000039318 -0.000043774 0.000103714 65 1 0.000076266 -0.000101669 0.000043144 66 1 0.000008972 -0.000029154 0.000046570 67 1 0.000055882 0.000022857 -0.000061395 68 35 -0.000019315 0.000389449 -0.000484584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017052 RMS 0.000170226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848384 RMS 0.000110170 Search for a local minimum. Step number 27 out of a maximum of 408 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 23 24 25 26 27 DE= -8.77D-06 DEPred=-1.73D-05 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.6661D-01 3.4575D-01 Trust test= 5.07D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00279 0.00312 0.00461 0.00501 Eigenvalues --- 0.00664 0.00668 0.01065 0.01149 0.01426 Eigenvalues --- 0.01508 0.01551 0.01639 0.01759 0.01874 Eigenvalues --- 0.01920 0.02017 0.02041 0.02055 0.02062 Eigenvalues --- 0.02075 0.02082 0.02089 0.02092 0.02097 Eigenvalues --- 0.02098 0.02100 0.02107 0.02113 0.02120 Eigenvalues --- 0.02121 0.02124 0.02127 0.02134 0.02135 Eigenvalues --- 0.02137 0.02140 0.02143 0.02143 0.02144 Eigenvalues --- 0.02146 0.02149 0.02150 0.02158 0.02166 Eigenvalues --- 0.02167 0.02178 0.02181 0.02190 0.02193 Eigenvalues --- 0.02204 0.02217 0.02304 0.02454 0.02601 Eigenvalues --- 0.02810 0.03040 0.03634 0.04014 0.04361 Eigenvalues --- 0.04628 0.04775 0.05371 0.05851 0.06144 Eigenvalues --- 0.07281 0.07497 0.08100 0.08280 0.08496 Eigenvalues --- 0.08717 0.09249 0.09854 0.10351 0.11391 Eigenvalues --- 0.12461 0.12873 0.13844 0.14698 0.15597 Eigenvalues --- 0.15732 0.15926 0.15939 0.15964 0.15986 Eigenvalues --- 0.15992 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16011 0.16018 0.16026 Eigenvalues --- 0.16032 0.16038 0.16140 0.16209 0.16361 Eigenvalues --- 0.16870 0.17852 0.18913 0.20043 0.21381 Eigenvalues --- 0.21848 0.21938 0.21994 0.22000 0.22005 Eigenvalues --- 0.22017 0.22024 0.22031 0.22052 0.22071 Eigenvalues --- 0.22099 0.22766 0.23294 0.23454 0.23517 Eigenvalues --- 0.23547 0.23686 0.24021 0.24270 0.24426 Eigenvalues --- 0.26851 0.27272 0.27697 0.29350 0.32426 Eigenvalues --- 0.33509 0.33914 0.34023 0.34050 0.34222 Eigenvalues --- 0.34253 0.34519 0.34795 0.35008 0.35040 Eigenvalues --- 0.35067 0.35095 0.35125 0.35182 0.35188 Eigenvalues --- 0.35243 0.35264 0.35266 0.35278 0.35281 Eigenvalues --- 0.35346 0.35386 0.35451 0.35479 0.35520 Eigenvalues --- 0.35622 0.35733 0.35899 0.36145 0.36377 Eigenvalues --- 0.37255 0.37822 0.40155 0.41023 0.41497 Eigenvalues --- 0.41625 0.41733 0.41747 0.41880 0.41952 Eigenvalues --- 0.42112 0.42425 0.43939 0.44782 0.45047 Eigenvalues --- 0.45256 0.45375 0.45497 0.45636 0.45730 Eigenvalues --- 0.45763 0.45905 0.46054 0.46172 0.46270 Eigenvalues --- 0.46274 0.46304 0.46367 0.46608 0.46764 Eigenvalues --- 0.46873 0.47656 0.50359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.74864520D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.71194 -0.28716 0.19956 -0.23964 RFO-DIIS coefs: 0.03612 0.04890 -0.04584 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10645044 RMS(Int)= 0.00677384 Iteration 2 RMS(Cart)= 0.00456784 RMS(Int)= 0.00023073 Iteration 3 RMS(Cart)= 0.00005562 RMS(Int)= 0.00021505 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00021505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52751 -0.00011 0.00225 0.00068 0.00280 3.53030 R2 4.32659 0.00038 -0.00111 -0.00089 -0.00190 4.32469 R3 3.45538 -0.00023 0.00028 -0.00118 -0.00090 3.45448 R4 3.45083 -0.00029 -0.00019 -0.00108 -0.00127 3.44956 R5 2.06941 -0.00009 -0.00023 -0.00022 -0.00044 2.06897 R6 2.06879 0.00005 -0.00025 -0.00008 -0.00033 2.06846 R7 2.90156 -0.00006 -0.00009 -0.00001 -0.00015 2.90141 R8 2.07130 -0.00002 -0.00007 -0.00007 -0.00014 2.07117 R9 2.06987 0.00003 0.00059 0.00043 0.00103 2.07090 R10 2.90393 -0.00023 0.00093 -0.00019 0.00041 2.90435 R11 2.06783 0.00016 -0.00012 0.00020 0.00008 2.06791 R12 2.06942 0.00007 -0.00018 -0.00011 -0.00029 2.06913 R13 3.51162 -0.00008 -0.00044 -0.00021 -0.00057 3.51105 R14 4.53599 0.00011 -0.00131 -0.00190 -0.00303 4.53296 R15 3.44873 -0.00003 0.00001 0.00037 0.00039 3.44912 R16 3.46700 -0.00014 -0.00122 -0.00165 -0.00287 3.46413 R17 3.86556 -0.00005 0.00149 0.00001 0.00150 3.86707 R18 4.72636 0.00010 0.00034 0.00194 0.00228 4.72864 R19 2.64692 -0.00003 0.00098 0.00038 0.00136 2.64828 R20 2.64813 0.00032 -0.00084 0.00025 -0.00059 2.64754 R21 2.63565 0.00014 -0.00034 0.00014 -0.00020 2.63545 R22 2.05022 -0.00001 0.00012 0.00026 0.00039 2.05061 R23 2.63415 -0.00003 0.00038 -0.00007 0.00031 2.63446 R24 2.05449 -0.00006 -0.00005 -0.00006 -0.00011 2.05438 R25 2.63828 -0.00010 0.00044 0.00016 0.00060 2.63888 R26 2.05209 -0.00005 -0.00002 -0.00006 -0.00008 2.05201 R27 2.63827 0.00009 -0.00029 -0.00018 -0.00047 2.63780 R28 2.05153 0.00001 0.00001 0.00001 0.00002 2.05155 R29 2.05171 0.00005 0.00002 0.00007 0.00010 2.05181 R30 2.65032 0.00005 -0.00020 0.00006 -0.00014 2.65018 R31 2.65218 0.00001 -0.00084 -0.00011 -0.00096 2.65122 R32 2.63555 0.00005 -0.00014 -0.00006 -0.00020 2.63535 R33 2.04956 -0.00015 0.00041 -0.00002 0.00038 2.04995 R34 2.63274 -0.00009 0.00020 0.00008 0.00027 2.63301 R35 2.04796 -0.00009 0.00017 0.00011 0.00027 2.04824 R36 2.63680 -0.00001 0.00017 0.00014 0.00031 2.63711 R37 2.05196 -0.00001 0.00001 -0.00002 -0.00002 2.05194 R38 2.63751 -0.00004 -0.00008 -0.00016 -0.00024 2.63726 R39 2.05087 0.00002 -0.00002 0.00003 0.00001 2.05088 R40 2.05176 0.00005 0.00001 0.00005 0.00006 2.05182 R41 2.64931 -0.00003 0.00002 0.00019 0.00021 2.64951 R42 2.65494 0.00000 0.00000 -0.00006 -0.00006 2.65488 R43 2.63670 0.00005 -0.00019 0.00003 -0.00016 2.63654 R44 2.04977 -0.00010 0.00024 -0.00020 0.00004 2.04980 R45 2.63204 -0.00005 0.00018 0.00001 0.00019 2.63224 R46 2.04656 -0.00018 -0.00007 -0.00041 -0.00048 2.04608 R47 2.63543 -0.00007 0.00012 -0.00010 0.00002 2.63545 R48 2.05201 0.00004 0.00004 0.00006 0.00010 2.05211 R49 2.63799 0.00015 -0.00001 0.00017 0.00016 2.63815 R50 2.05143 0.00002 0.00002 0.00002 0.00004 2.05148 R51 2.05182 0.00006 0.00003 0.00008 0.00011 2.05193 R52 2.64986 0.00001 -0.00003 0.00002 -0.00001 2.64986 R53 2.64937 -0.00016 -0.00067 -0.00059 -0.00126 2.64812 R54 2.63357 -0.00001 -0.00022 -0.00016 -0.00038 2.63319 R55 2.05195 -0.00008 0.00001 -0.00021 -0.00020 2.05175 R56 2.63720 -0.00015 0.00022 -0.00021 0.00001 2.63721 R57 2.05253 0.00005 0.00049 0.00039 0.00088 2.05342 R58 2.64041 0.00004 0.00007 0.00019 0.00026 2.64067 R59 2.05231 -0.00005 -0.00003 -0.00007 -0.00010 2.05222 R60 2.63640 -0.00011 -0.00008 -0.00007 -0.00014 2.63626 R61 2.05178 -0.00000 -0.00004 0.00002 -0.00002 2.05176 R62 2.05208 0.00001 0.00000 0.00003 0.00004 2.05212 R63 2.64032 -0.00002 0.00086 0.00024 0.00111 2.64143 R64 2.64711 -0.00007 -0.00004 0.00006 0.00002 2.64712 R65 2.64434 0.00032 -0.00050 0.00012 -0.00038 2.64396 R66 2.04754 0.00020 0.00013 0.00056 0.00068 2.04823 R67 2.63730 0.00025 0.00009 0.00034 0.00044 2.63774 R68 2.05220 0.00006 0.00011 -0.00009 0.00001 2.05222 R69 2.63699 -0.00001 0.00003 -0.00017 -0.00014 2.63685 R70 2.05415 0.00013 0.00006 0.00014 0.00019 2.05434 R71 2.63876 0.00006 -0.00016 -0.00010 -0.00026 2.63850 R72 2.05435 -0.00005 -0.00000 -0.00008 -0.00008 2.05427 R73 2.05276 0.00008 0.00001 0.00012 0.00013 2.05289 A1 2.06963 0.00000 0.00239 -0.00030 0.00195 2.07159 A2 1.73663 0.00003 0.00256 0.00308 0.00585 1.74248 A3 1.81562 -0.00001 -0.00541 -0.00184 -0.00737 1.80825 A4 1.97443 -0.00006 0.00052 -0.00027 0.00019 1.97462 A5 1.99000 -0.00009 -0.00025 -0.00176 -0.00191 1.98809 A6 1.84786 0.00016 0.00004 0.00178 0.00181 1.84967 A7 1.83204 0.00001 0.00345 0.00199 0.00555 1.83759 A8 1.85943 0.00005 -0.00037 0.00058 0.00050 1.85993 A9 2.06491 0.00001 -0.00409 -0.00309 -0.00781 2.05710 A10 1.86071 0.00000 0.00035 0.00018 0.00043 1.86114 A11 1.90330 -0.00000 0.00025 0.00006 0.00058 1.90388 A12 1.93137 -0.00006 0.00088 0.00061 0.00156 1.93293 A13 1.87462 -0.00003 0.00134 0.00103 0.00253 1.87715 A14 1.94473 0.00001 0.00006 0.00009 0.00032 1.94504 A15 1.98677 0.00003 -0.00370 -0.00257 -0.00680 1.97997 A16 1.84935 -0.00001 0.00005 -0.00006 -0.00009 1.84926 A17 1.88656 0.00001 0.00122 0.00112 0.00259 1.88914 A18 1.91528 -0.00002 0.00132 0.00061 0.00201 1.91729 A19 1.92616 -0.00004 0.00249 0.00160 0.00426 1.93042 A20 1.90992 0.00005 -0.00107 -0.00089 -0.00204 1.90788 A21 1.96612 0.00003 -0.00260 -0.00160 -0.00437 1.96175 A22 1.87811 0.00000 -0.00028 -0.00006 -0.00036 1.87775 A23 1.88735 -0.00002 0.00010 0.00050 0.00066 1.88801 A24 1.89382 -0.00003 0.00146 0.00051 0.00201 1.89583 A25 2.03897 0.00004 -0.00150 -0.00220 -0.00381 2.03516 A26 1.80516 -0.00013 -0.00016 0.00046 0.00001 1.80517 A27 1.74789 0.00013 0.00041 0.00140 0.00199 1.74987 A28 2.14425 0.00010 -0.00804 -0.00522 -0.01325 2.13100 A29 1.85784 -0.00016 0.01026 0.00536 0.01558 1.87342 A30 1.81863 0.00004 0.00121 0.00208 0.00338 1.82200 A31 1.66295 -0.00012 0.00271 0.00380 0.00517 1.66812 A32 1.49568 0.00015 -0.00443 -0.00244 -0.00616 1.48952 A33 3.02296 0.00006 0.00337 0.00338 0.00428 3.02724 A34 2.96519 -0.00010 0.02218 0.01508 0.03745 3.00264 A35 1.59462 0.00007 -0.00200 -0.00460 -0.00680 1.58782 A36 1.53610 -0.00010 -0.00024 0.00038 0.00247 1.53857 A37 2.13247 0.00085 -0.00217 0.00278 0.00061 2.13309 A38 2.06181 -0.00081 0.00192 -0.00298 -0.00107 2.06074 A39 2.08635 -0.00004 0.00020 0.00018 0.00038 2.08673 A40 2.09599 -0.00008 -0.00003 -0.00063 -0.00066 2.09533 A41 2.09353 0.00014 0.00009 0.00077 0.00085 2.09438 A42 2.09356 -0.00006 -0.00007 -0.00016 -0.00023 2.09333 A43 2.09852 0.00006 -0.00016 0.00026 0.00009 2.09861 A44 2.08189 -0.00013 -0.00009 -0.00080 -0.00088 2.08101 A45 2.10256 0.00008 0.00030 0.00055 0.00085 2.10341 A46 2.09686 0.00011 -0.00030 0.00034 0.00004 2.09690 A47 2.08989 -0.00005 0.00029 -0.00002 0.00028 2.09016 A48 2.09644 -0.00006 0.00000 -0.00032 -0.00032 2.09612 A49 2.09473 -0.00007 0.00009 -0.00036 -0.00027 2.09446 A50 2.09015 0.00004 -0.00004 0.00024 0.00021 2.09035 A51 2.09822 0.00003 -0.00003 0.00012 0.00009 2.09831 A52 2.09387 0.00002 0.00021 0.00021 0.00042 2.09430 A53 2.09476 -0.00004 -0.00006 -0.00026 -0.00032 2.09444 A54 2.09455 0.00002 -0.00015 0.00005 -0.00011 2.09444 A55 2.10126 0.00007 -0.00239 -0.00126 -0.00365 2.09761 A56 2.09726 -0.00007 0.00209 0.00093 0.00302 2.10029 A57 2.08062 -0.00000 0.00046 0.00020 0.00065 2.08127 A58 2.10171 -0.00001 -0.00027 -0.00002 -0.00029 2.10141 A59 2.10349 -0.00007 -0.00028 -0.00061 -0.00089 2.10259 A60 2.07797 0.00007 0.00053 0.00062 0.00116 2.07913 A61 2.09646 -0.00001 -0.00005 -0.00019 -0.00024 2.09621 A62 2.09850 -0.00006 -0.00020 -0.00047 -0.00067 2.09783 A63 2.08815 0.00008 0.00024 0.00067 0.00091 2.08906 A64 2.09557 -0.00004 -0.00002 -0.00020 -0.00022 2.09534 A65 2.08857 0.00003 0.00017 0.00021 0.00039 2.08896 A66 2.09905 0.00001 -0.00015 -0.00001 -0.00017 2.09888 A67 2.10146 0.00004 -0.00019 -0.00000 -0.00020 2.10126 A68 2.08156 -0.00005 0.00020 -0.00014 0.00006 2.08162 A69 2.10004 0.00000 -0.00003 0.00011 0.00008 2.10012 A70 2.09044 0.00002 0.00005 0.00019 0.00024 2.09067 A71 2.09562 -0.00001 -0.00017 -0.00014 -0.00032 2.09531 A72 2.09711 -0.00001 0.00012 -0.00005 0.00007 2.09719 A73 2.12937 -0.00026 -0.00142 -0.00137 -0.00279 2.12658 A74 2.07338 0.00020 0.00128 0.00139 0.00267 2.07605 A75 2.07930 0.00006 0.00008 -0.00001 0.00007 2.07937 A76 2.10184 -0.00000 0.00020 0.00019 0.00039 2.10223 A77 2.10611 -0.00006 -0.00043 -0.00028 -0.00071 2.10541 A78 2.07523 0.00006 0.00023 0.00009 0.00032 2.07554 A79 2.09744 -0.00006 -0.00030 -0.00021 -0.00051 2.09692 A80 2.08939 0.00006 0.00004 0.00003 0.00008 2.08946 A81 2.09622 0.00000 0.00024 0.00019 0.00043 2.09665 A82 2.09640 -0.00003 -0.00015 -0.00016 -0.00031 2.09609 A83 2.08845 -0.00001 0.00013 0.00007 0.00020 2.08865 A84 2.09833 0.00003 0.00002 0.00009 0.00011 2.09844 A85 2.10104 0.00002 0.00022 0.00025 0.00047 2.10151 A86 2.08478 0.00001 -0.00019 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-0.00085 0.00051 D177 0.00010 0.00003 0.00020 0.00130 0.00150 0.00161 D178 -3.13445 0.00002 -0.00042 0.00102 0.00060 -3.13385 D179 3.13176 0.00001 -0.00091 -0.00039 -0.00131 3.13045 D180 -0.00280 0.00000 -0.00154 -0.00067 -0.00221 -0.00501 D181 -3.08411 -0.00014 -0.00599 -0.00484 -0.01068 -3.09479 D182 0.04017 -0.00006 -0.00483 -0.00259 -0.00731 0.03286 D183 0.03122 -0.00000 0.00185 0.00141 0.00325 0.03447 D184 -3.12769 0.00009 0.00301 0.00365 0.00662 -3.12106 D185 3.09371 0.00011 0.00698 0.00483 0.01196 3.10567 D186 -0.04120 0.00012 0.00614 0.00429 0.01055 -0.03065 D187 -0.02368 -0.00003 0.00011 -0.00074 -0.00065 -0.02433 D188 3.12460 -0.00002 -0.00073 -0.00128 -0.00206 3.12254 D189 -0.01347 0.00004 -0.00246 -0.00099 -0.00343 -0.01690 D190 3.12952 0.00003 -0.00057 -0.00041 -0.00098 3.12854 D191 -3.13796 -0.00005 -0.00360 -0.00323 -0.00677 3.13845 D192 0.00504 -0.00006 -0.00171 -0.00265 -0.00433 0.00071 D193 -0.00177 0.00003 -0.00146 -0.00035 -0.00179 -0.00355 D194 -3.13732 0.00002 -0.00110 -0.00037 -0.00147 -3.13879 D195 3.13319 0.00002 -0.00062 0.00020 -0.00037 3.13282 D196 -0.00236 0.00001 -0.00026 0.00018 -0.00005 -0.00241 D197 -0.01236 -0.00005 0.00107 -0.00013 0.00092 -0.01144 D198 3.14002 -0.00002 0.00165 0.00061 0.00224 -3.14092 D199 3.12782 -0.00003 -0.00083 -0.00072 -0.00154 3.12629 D200 -0.00298 -0.00001 -0.00025 0.00003 -0.00021 -0.00320 D201 0.01989 0.00001 0.00088 0.00080 0.00166 0.02155 D202 -3.13250 -0.00001 0.00030 0.00005 0.00034 -3.13216 D203 -3.12778 0.00002 0.00051 0.00082 0.00134 -3.12643 D204 0.00302 -0.00001 -0.00007 0.00007 0.00002 0.00304 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.467378 0.001800 NO RMS Displacement 0.107118 0.001200 NO Predicted change in Energy=-6.292657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.432060 -0.045174 -1.164570 2 6 0 -0.758406 0.172004 -2.893452 3 1 0 -0.707461 -0.838231 -3.312409 4 1 0 -1.524596 0.708683 -3.461815 5 6 0 0.610102 0.850153 -3.050404 6 1 0 0.739390 1.092017 -4.111552 7 1 0 0.646794 1.806632 -2.516797 8 6 0 1.786072 -0.037240 -2.612528 9 1 0 2.718499 0.304704 -3.072009 10 1 0 1.609169 -1.064397 -2.947994 11 15 0 2.017821 -0.046735 -0.769094 12 46 0 0.042800 -0.339232 0.560445 13 6 0 -2.520863 -1.488890 -1.432718 14 6 0 -3.776793 -1.374224 -2.043820 15 6 0 -2.029924 -2.756742 -1.094517 16 6 0 -4.535538 -2.515913 -2.300370 17 1 0 -4.167168 -0.395219 -2.302040 18 6 0 -2.788328 -3.896502 -1.357727 19 1 0 -1.060435 -2.838636 -0.609509 20 6 0 -4.043090 -3.776839 -1.957462 21 1 0 -5.512148 -2.420720 -2.765446 22 1 0 -2.404328 -4.874455 -1.084310 23 1 0 -4.637943 -4.663750 -2.153528 24 6 0 -2.541778 1.388662 -0.952863 25 6 0 -2.198589 2.632933 -1.501299 26 6 0 -3.684363 1.287248 -0.145073 27 6 0 -2.993028 3.753550 -1.260674 28 1 0 -1.306536 2.738851 -2.109398 29 6 0 -4.480050 2.407878 0.083924 30 1 0 -3.945218 0.340652 0.313955 31 6 0 -4.138233 3.641884 -0.471087 32 1 0 -2.716492 4.711300 -1.691135 33 1 0 -5.358466 2.315031 0.714479 34 1 0 -4.757062 4.514267 -0.284251 35 6 0 3.506298 -1.076615 -0.534307 36 6 0 3.857778 -2.086392 -1.441275 37 6 0 4.285408 -0.892529 0.620186 38 6 0 4.972584 -2.891586 -1.205798 39 1 0 3.268923 -2.254586 -2.336570 40 6 0 5.399311 -1.697227 0.848008 41 1 0 4.006505 -0.133878 1.340592 42 6 0 5.746821 -2.697024 -0.062263 43 1 0 5.235012 -3.668029 -1.918196 44 1 0 5.992473 -1.545842 1.744533 45 1 0 6.614502 -3.323728 0.120512 46 6 0 2.604962 1.669628 -0.504970 47 6 0 3.877040 2.080672 -0.928227 48 6 0 1.734457 2.605744 0.069151 49 6 0 4.271015 3.408936 -0.779484 50 1 0 4.561388 1.355046 -1.357142 51 6 0 2.129209 3.936652 0.212042 52 1 0 0.755324 2.282769 0.412273 53 6 0 3.396445 4.338603 -0.210698 54 1 0 5.260095 3.719066 -1.103380 55 1 0 1.451236 4.654350 0.663820 56 1 0 3.705927 5.372798 -0.092749 57 6 0 -1.614171 -0.313912 1.761033 58 6 0 -2.451256 -1.417278 1.949925 59 6 0 -1.926421 0.885079 2.414602 60 6 0 -3.600067 -1.314169 2.741855 61 1 0 -2.224835 -2.363689 1.472616 62 6 0 -3.065360 0.987463 3.215027 63 1 0 -1.282724 1.752043 2.298871 64 6 0 -3.914874 -0.109473 3.371642 65 1 0 -4.245587 -2.179835 2.867314 66 1 0 -3.291346 1.927723 3.711583 67 1 0 -4.806528 -0.029582 3.987037 68 35 0 1.426577 -0.692721 2.615110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142409 0.0687266 0.0640241 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5585.0418812824 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5584.8196278591 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25029 LenP2D= 76417. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.76D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999169 0.040666 0.001439 0.002415 Ang= 4.67 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36142780 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25029 LenP2D= 76417. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000570415 0.000226563 0.000121768 2 6 -0.000065887 -0.000085193 -0.000298650 3 1 -0.000039109 0.000011649 -0.000060637 4 1 -0.000000449 -0.000004272 0.000044549 5 6 -0.000193166 -0.000112600 0.000088542 6 1 0.000038839 0.000009225 -0.000033216 7 1 0.000037692 -0.000243950 0.000056467 8 6 0.000288483 0.000098216 -0.000001012 9 1 -0.000019930 0.000039974 -0.000001057 10 1 -0.000110349 0.000013509 0.000015493 11 15 -0.000418384 -0.000054846 -0.000832457 12 46 0.000912029 0.000515613 0.001312885 13 6 0.000502477 0.001181409 0.000137189 14 6 -0.000131884 -0.000305394 -0.000187132 15 6 -0.000224598 -0.000363044 0.000324570 16 6 -0.000066237 -0.000375731 -0.000081015 17 1 -0.000076950 -0.000086593 0.000171364 18 6 -0.000318546 -0.000004827 0.000045545 19 1 0.000130685 -0.000025905 -0.000204679 20 6 0.000243099 0.000210124 -0.000016413 21 1 -0.000029909 0.000000461 0.000005487 22 1 0.000000639 -0.000003227 -0.000012171 23 1 0.000026610 0.000023188 0.000031358 24 6 -0.000172494 -0.000118611 0.000108418 25 6 -0.000068038 0.000097476 -0.000089217 26 6 0.000278845 -0.000016205 -0.000047485 27 6 -0.000015494 0.000013048 0.000017829 28 1 0.000155839 0.000091592 0.000030422 29 6 -0.000115248 -0.000041817 -0.000008825 30 1 -0.000038549 0.000137415 -0.000029218 31 6 0.000027432 -0.000024020 0.000046458 32 1 0.000008089 -0.000007766 -0.000021792 33 1 0.000046341 0.000005306 0.000009690 34 1 0.000013174 -0.000004665 -0.000028316 35 6 -0.000051195 -0.000097655 -0.000021144 36 6 0.000205997 -0.000001274 0.000148794 37 6 -0.000025540 -0.000065366 0.000021037 38 6 -0.000112475 -0.000059048 -0.000083876 39 1 -0.000127325 -0.000024225 -0.000125190 40 6 0.000046843 0.000141362 -0.000107579 41 1 -0.000061418 0.000083852 0.000066404 42 6 0.000064637 0.000000598 0.000085679 43 1 0.000009456 0.000012155 0.000007937 44 1 -0.000008695 -0.000035017 -0.000007284 45 1 -0.000033816 -0.000004389 -0.000019460 46 6 -0.000149460 -0.000629862 0.000189002 47 6 0.000049592 0.000011989 -0.000290074 48 6 0.000220832 0.000097136 -0.000001749 49 6 0.000044916 0.000026605 -0.000064087 50 1 -0.000181086 0.000170812 0.000028288 51 6 -0.000016843 -0.000075250 0.000003020 52 1 -0.000327714 -0.000041366 0.000004329 53 6 0.000000948 0.000042962 0.000024530 54 1 0.000016242 -0.000015599 -0.000021240 55 1 0.000093861 0.000007251 0.000070711 56 1 -0.000039255 -0.000025048 -0.000022010 57 6 -0.000119829 -0.000502561 -0.000782443 58 6 -0.000358311 0.000397052 0.000160630 59 6 -0.000660040 -0.000238183 0.000206969 60 6 0.000142846 -0.000146539 -0.000348912 61 1 0.000185536 0.000010394 0.000161456 62 6 0.000033590 0.000065330 -0.000059120 63 1 -0.000082731 0.000036381 0.000310062 64 6 0.000074268 -0.000078385 0.000004307 65 1 0.000015905 -0.000052043 0.000045354 66 1 0.000008890 0.000001059 0.000038897 67 1 0.000047856 0.000042980 -0.000015777 68 35 -0.000081950 0.000147784 -0.000222200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312885 RMS 0.000225743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379756 RMS 0.000178335 Search for a local minimum. Step number 28 out of a maximum of 408 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 27 28 DE= 2.47D-05 DEPred=-6.29D-05 R=-3.93D-01 Trust test=-3.93D-01 RLast= 5.81D-01 DXMaxT set to 1.73D-01 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00298 0.00306 0.00437 0.00474 Eigenvalues --- 0.00655 0.00674 0.01071 0.01158 0.01448 Eigenvalues --- 0.01504 0.01553 0.01642 0.01751 0.01861 Eigenvalues --- 0.01923 0.02017 0.02043 0.02055 0.02063 Eigenvalues --- 0.02073 0.02082 0.02090 0.02093 0.02097 Eigenvalues --- 0.02099 0.02104 0.02108 0.02112 0.02120 Eigenvalues --- 0.02121 0.02124 0.02127 0.02134 0.02136 Eigenvalues --- 0.02137 0.02140 0.02143 0.02144 0.02145 Eigenvalues --- 0.02146 0.02149 0.02150 0.02157 0.02166 Eigenvalues --- 0.02168 0.02178 0.02181 0.02192 0.02201 Eigenvalues --- 0.02203 0.02230 0.02316 0.02473 0.02637 Eigenvalues --- 0.02761 0.03043 0.03595 0.04081 0.04428 Eigenvalues --- 0.04644 0.04792 0.05401 0.05902 0.06191 Eigenvalues --- 0.07175 0.07475 0.08234 0.08374 0.08637 Eigenvalues --- 0.08702 0.09239 0.09896 0.09978 0.11432 Eigenvalues --- 0.12418 0.12858 0.13793 0.14656 0.15642 Eigenvalues --- 0.15747 0.15934 0.15959 0.15966 0.15987 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16005 0.16009 0.16015 0.16022 0.16024 Eigenvalues --- 0.16036 0.16100 0.16139 0.16273 0.16584 Eigenvalues --- 0.17113 0.17892 0.18933 0.20034 0.21347 Eigenvalues --- 0.21859 0.21935 0.21991 0.22001 0.22011 Eigenvalues --- 0.22018 0.22026 0.22030 0.22051 0.22071 Eigenvalues --- 0.22099 0.22764 0.23415 0.23481 0.23535 Eigenvalues --- 0.23663 0.23713 0.24198 0.24285 0.24614 Eigenvalues --- 0.26884 0.27301 0.27542 0.29267 0.32389 Eigenvalues --- 0.32889 0.33752 0.33951 0.34053 0.34172 Eigenvalues --- 0.34239 0.34517 0.34796 0.35010 0.35041 Eigenvalues --- 0.35065 0.35095 0.35124 0.35181 0.35185 Eigenvalues --- 0.35243 0.35265 0.35266 0.35278 0.35281 Eigenvalues --- 0.35345 0.35402 0.35459 0.35482 0.35531 Eigenvalues --- 0.35611 0.35702 0.35896 0.36190 0.36384 Eigenvalues --- 0.36448 0.37648 0.40212 0.41046 0.41495 Eigenvalues --- 0.41628 0.41730 0.41750 0.41880 0.41910 Eigenvalues --- 0.42148 0.42508 0.43989 0.44784 0.45051 Eigenvalues --- 0.45256 0.45368 0.45494 0.45662 0.45731 Eigenvalues --- 0.45766 0.45917 0.46044 0.46190 0.46267 Eigenvalues --- 0.46285 0.46321 0.46368 0.46608 0.46768 Eigenvalues --- 0.46885 0.47890 0.49823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.64816541D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42206 0.57794 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02762468 RMS(Int)= 0.00020769 Iteration 2 RMS(Cart)= 0.00030503 RMS(Int)= 0.00008839 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00008839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53030 -0.00020 -0.00162 0.00032 -0.00124 3.52906 R2 4.32469 0.00053 0.00110 0.00114 0.00218 4.32687 R3 3.45448 -0.00003 0.00052 -0.00038 0.00014 3.45462 R4 3.44956 0.00017 0.00073 -0.00051 0.00023 3.44978 R5 2.06897 -0.00005 0.00026 -0.00026 -0.00000 2.06896 R6 2.06846 0.00001 0.00019 -0.00009 0.00010 2.06856 R7 2.90141 0.00009 0.00009 0.00027 0.00040 2.90181 R8 2.07117 -0.00003 0.00008 -0.00006 0.00001 2.07118 R9 2.07090 -0.00020 -0.00059 0.00023 -0.00037 2.07053 R10 2.90435 -0.00016 -0.00024 -0.00055 -0.00064 2.90371 R11 2.06791 0.00003 -0.00005 0.00025 0.00021 2.06812 R12 2.06913 -0.00003 0.00017 -0.00005 0.00012 2.06925 R13 3.51105 0.00005 0.00033 -0.00036 -0.00005 3.51100 R14 4.53296 -0.00007 0.00175 0.00042 0.00208 4.53503 R15 3.44912 0.00009 -0.00022 0.00027 0.00005 3.44917 R16 3.46413 -0.00018 0.00166 -0.00099 0.00067 3.46480 R17 3.86707 -0.00033 -0.00087 -0.00165 -0.00252 3.86454 R18 4.72864 0.00012 -0.00132 0.00154 0.00022 4.72886 R19 2.64828 -0.00033 -0.00079 0.00016 -0.00063 2.64766 R20 2.64754 0.00046 0.00034 0.00049 0.00083 2.64837 R21 2.63545 0.00013 0.00011 0.00015 0.00026 2.63571 R22 2.05061 -0.00013 -0.00022 0.00005 -0.00017 2.05044 R23 2.63446 -0.00014 -0.00018 -0.00003 -0.00021 2.63425 R24 2.05438 -0.00005 0.00007 -0.00017 -0.00010 2.05427 R25 2.63888 -0.00024 -0.00035 -0.00006 -0.00041 2.63847 R26 2.05201 -0.00003 0.00005 -0.00010 -0.00005 2.05196 R27 2.63780 0.00010 0.00027 -0.00000 0.00027 2.63806 R28 2.05155 0.00000 -0.00001 0.00001 0.00000 2.05155 R29 2.05181 0.00002 -0.00006 0.00009 0.00003 2.05185 R30 2.65018 0.00018 0.00008 0.00010 0.00019 2.65037 R31 2.65122 0.00021 0.00055 -0.00008 0.00048 2.65169 R32 2.63535 0.00003 0.00012 -0.00004 0.00007 2.63542 R33 2.04995 -0.00009 -0.00022 -0.00018 -0.00041 2.04954 R34 2.63301 -0.00009 -0.00016 0.00000 -0.00015 2.63286 R35 2.04824 -0.00014 -0.00016 -0.00003 -0.00019 2.04805 R36 2.63711 -0.00001 -0.00018 0.00012 -0.00006 2.63704 R37 2.05194 -0.00001 0.00001 -0.00004 -0.00003 2.05192 R38 2.63726 -0.00008 0.00014 -0.00014 -0.00000 2.63726 R39 2.05088 0.00003 -0.00001 0.00006 0.00005 2.05093 R40 2.05182 0.00002 -0.00003 0.00007 0.00004 2.05186 R41 2.64951 0.00002 -0.00012 -0.00009 -0.00021 2.64931 R42 2.65488 -0.00003 0.00003 0.00006 0.00010 2.65498 R43 2.63654 0.00008 0.00009 0.00010 0.00020 2.63674 R44 2.04980 -0.00017 -0.00002 -0.00019 -0.00021 2.04960 R45 2.63224 -0.00011 -0.00011 -0.00008 -0.00019 2.63204 R46 2.04608 -0.00004 0.00028 -0.00041 -0.00014 2.04594 R47 2.63545 -0.00004 -0.00001 -0.00011 -0.00012 2.63533 R48 2.05211 0.00000 -0.00006 0.00008 0.00003 2.05214 R49 2.63815 0.00004 -0.00009 0.00025 0.00016 2.63831 R50 2.05148 0.00001 -0.00002 0.00004 0.00002 2.05150 R51 2.05193 0.00002 -0.00006 0.00012 0.00006 2.05199 R52 2.64986 0.00016 0.00001 0.00028 0.00028 2.65014 R53 2.64812 -0.00003 0.00073 -0.00037 0.00036 2.64848 R54 2.63319 0.00006 0.00022 -0.00015 0.00007 2.63325 R55 2.05175 0.00003 0.00012 -0.00007 0.00004 2.05180 R56 2.63721 -0.00013 -0.00001 -0.00013 -0.00014 2.63707 R57 2.05342 -0.00029 -0.00051 0.00008 -0.00043 2.05299 R58 2.64067 -0.00007 -0.00015 0.00001 -0.00014 2.64053 R59 2.05222 -0.00002 0.00006 -0.00011 -0.00005 2.05217 R60 2.63626 -0.00007 0.00008 -0.00029 -0.00021 2.63605 R61 2.05176 0.00000 0.00001 -0.00001 0.00000 2.05176 R62 2.05212 0.00000 -0.00002 0.00003 0.00001 2.05212 R63 2.64143 -0.00023 -0.00064 0.00026 -0.00039 2.64105 R64 2.64712 -0.00061 -0.00001 -0.00052 -0.00054 2.64659 R65 2.64396 0.00036 0.00022 0.00023 0.00044 2.64441 R66 2.04823 0.00010 -0.00040 0.00065 0.00026 2.04848 R67 2.63774 0.00010 -0.00025 0.00046 0.00021 2.63795 R68 2.05222 0.00004 -0.00001 0.00012 0.00011 2.05233 R69 2.63685 0.00009 0.00008 -0.00002 0.00006 2.63691 R70 2.05434 0.00005 -0.00011 0.00022 0.00011 2.05445 R71 2.63850 0.00016 0.00015 0.00020 0.00036 2.63886 R72 2.05427 -0.00003 0.00005 -0.00012 -0.00008 2.05419 R73 2.05289 0.00004 -0.00008 0.00015 0.00007 2.05296 A1 2.07159 -0.00027 -0.00113 -0.00169 -0.00281 2.06878 A2 1.74248 0.00017 -0.00338 0.00414 0.00069 1.74317 A3 1.80825 0.00008 0.00426 -0.00216 0.00216 1.81042 A4 1.97462 -0.00016 -0.00011 -0.00294 -0.00301 1.97161 A5 1.98809 0.00019 0.00110 0.00233 0.00340 1.99149 A6 1.84967 0.00003 -0.00105 0.00070 -0.00035 1.84931 A7 1.83759 0.00003 -0.00321 0.00220 -0.00105 1.83655 A8 1.85993 -0.00004 -0.00029 0.00069 0.00029 1.86022 A9 2.05710 0.00002 0.00451 -0.00363 0.00113 2.05823 A10 1.86114 0.00001 -0.00025 0.00002 -0.00019 1.86095 A11 1.90388 -0.00004 -0.00034 0.00050 0.00005 1.90393 A12 1.93293 0.00002 -0.00090 0.00057 -0.00036 1.93257 A13 1.87715 -0.00006 -0.00146 0.00145 -0.00009 1.87706 A14 1.94504 -0.00013 -0.00018 -0.00039 -0.00064 1.94441 A15 1.97997 0.00027 0.00393 -0.00204 0.00211 1.98208 A16 1.84926 0.00008 0.00005 -0.00003 0.00006 1.84932 A17 1.88914 -0.00008 -0.00149 0.00139 -0.00021 1.88894 A18 1.91729 -0.00008 -0.00116 -0.00014 -0.00133 1.91596 A19 1.93042 -0.00001 -0.00246 0.00120 -0.00133 1.92909 A20 1.90788 -0.00003 0.00118 -0.00015 0.00105 1.90893 A21 1.96175 0.00010 0.00253 -0.00179 0.00082 1.96257 A22 1.87775 -0.00000 0.00021 -0.00034 -0.00012 1.87763 A23 1.88801 -0.00002 -0.00038 -0.00000 -0.00041 1.88760 A24 1.89583 -0.00004 -0.00116 0.00114 -0.00004 1.89579 A25 2.03516 -0.00019 0.00220 -0.00050 0.00172 2.03688 A26 1.80517 -0.00002 -0.00000 -0.00083 -0.00071 1.80447 A27 1.74987 0.00038 -0.00115 0.00144 0.00023 1.75011 A28 2.13100 0.00021 0.00766 -0.00394 0.00373 2.13473 A29 1.87342 -0.00026 -0.00900 0.00392 -0.00507 1.86835 A30 1.82200 -0.00008 -0.00195 0.00117 -0.00082 1.82118 A31 1.66812 0.00024 -0.00299 0.00223 -0.00017 1.66794 A32 1.48952 -0.00013 0.00356 -0.00086 0.00260 1.49212 A33 3.02724 -0.00017 -0.00247 0.00001 -0.00148 3.02576 A34 3.00264 -0.00072 -0.02164 0.00871 -0.01300 2.98963 A35 1.58782 -0.00008 0.00393 -0.00237 0.00157 1.58939 A36 1.53857 -0.00003 -0.00143 -0.00030 -0.00280 1.53578 A37 2.13309 0.00104 -0.00035 0.00256 0.00221 2.13529 A38 2.06074 -0.00084 0.00062 -0.00234 -0.00172 2.05902 A39 2.08673 -0.00019 -0.00022 -0.00005 -0.00027 2.08646 A40 2.09533 0.00002 0.00038 -0.00044 -0.00006 2.09527 A41 2.09438 0.00001 -0.00049 0.00047 -0.00002 2.09436 A42 2.09333 -0.00003 0.00013 -0.00004 0.00010 2.09343 A43 2.09861 0.00015 -0.00005 0.00035 0.00030 2.09891 A44 2.08101 -0.00009 0.00051 -0.00053 -0.00002 2.08099 A45 2.10341 -0.00006 -0.00049 0.00018 -0.00031 2.10310 A46 2.09690 0.00018 -0.00002 0.00041 0.00039 2.09729 A47 2.09016 -0.00009 -0.00016 -0.00012 -0.00028 2.08989 A48 2.09612 -0.00008 0.00018 -0.00029 -0.00011 2.09601 A49 2.09446 -0.00009 0.00016 -0.00039 -0.00023 2.09422 A50 2.09035 0.00004 -0.00012 0.00022 0.00011 2.09046 A51 2.09831 0.00005 -0.00005 0.00017 0.00012 2.09843 A52 2.09430 -0.00007 -0.00025 0.00013 -0.00012 2.09417 A53 2.09444 -0.00000 0.00018 -0.00022 -0.00004 2.09440 A54 2.09444 0.00007 0.00006 0.00009 0.00016 2.09460 A55 2.09761 0.00034 0.00211 0.00004 0.00215 2.09977 A56 2.10029 -0.00016 -0.00175 0.00002 -0.00173 2.09856 A57 2.08127 -0.00018 -0.00038 0.00009 -0.00028 2.08099 A58 2.10141 0.00002 0.00017 -0.00011 0.00006 2.10148 A59 2.10259 0.00009 0.00052 -0.00016 0.00036 2.10295 A60 2.07913 -0.00010 -0.00067 0.00027 -0.00040 2.07872 A61 2.09621 0.00009 0.00014 -0.00001 0.00014 2.09635 A62 2.09783 -0.00001 0.00038 -0.00061 -0.00023 2.09761 A63 2.08906 -0.00008 -0.00052 0.00062 0.00009 2.08915 A64 2.09534 0.00004 0.00013 -0.00005 0.00008 2.09543 A65 2.08896 -0.00000 -0.00022 0.00017 -0.00006 2.08890 A66 2.09888 -0.00004 0.00010 -0.00012 -0.00003 2.09886 A67 2.10126 0.00003 0.00011 -0.00008 0.00003 2.10129 A68 2.08162 -0.00001 -0.00004 -0.00002 -0.00005 2.08157 A69 2.10012 -0.00002 -0.00005 0.00007 0.00002 2.10015 A70 2.09067 0.00000 -0.00014 0.00012 -0.00001 2.09066 A71 2.09531 0.00002 0.00018 -0.00008 0.00010 2.09540 A72 2.09719 -0.00003 -0.00004 -0.00004 -0.00008 2.09710 A73 2.12658 0.00017 0.00161 -0.00087 0.00074 2.12732 A74 2.07605 -0.00018 -0.00155 0.00072 -0.00082 2.07523 A75 2.07937 0.00001 -0.00004 0.00024 0.00020 2.07957 A76 2.10223 -0.00006 -0.00023 0.00001 -0.00022 2.10202 A77 2.10541 0.00004 0.00041 -0.00048 -0.00007 2.10534 A78 2.07554 0.00002 -0.00018 0.00047 0.00028 2.07583 A79 2.09692 0.00006 0.00030 -0.00029 0.00001 2.09693 A80 2.08946 -0.00005 -0.00004 0.00021 0.00017 2.08963 A81 2.09665 -0.00001 -0.00025 0.00010 -0.00015 2.09650 A82 2.09609 0.00002 0.00018 -0.00014 0.00004 2.09613 A83 2.08865 -0.00003 -0.00012 -0.00001 -0.00012 2.08852 A84 2.09844 0.00001 -0.00006 0.00014 0.00008 2.09853 A85 2.10151 -0.00003 -0.00027 0.00013 -0.00014 2.10137 A86 2.08456 0.00004 0.00013 0.00008 0.00020 2.08476 A87 2.09709 -0.00001 0.00014 -0.00021 -0.00007 2.09702 A88 2.09020 0.00001 0.00005 0.00005 0.00010 2.09030 A89 2.09570 0.00002 0.00010 -0.00010 -0.00001 2.09569 A90 2.09729 -0.00003 -0.00015 0.00006 -0.00009 2.09719 A91 2.11944 0.00096 0.00012 0.00131 0.00144 2.12088 A92 2.07777 -0.00073 0.00102 -0.00157 -0.00055 2.07722 A93 2.08447 -0.00022 -0.00133 0.00033 -0.00100 2.08348 A94 2.09867 -0.00002 0.00067 -0.00040 0.00027 2.09894 A95 2.08878 0.00026 0.00033 0.00052 0.00084 2.08962 A96 2.09558 -0.00024 -0.00099 -0.00012 -0.00110 2.09448 A97 2.09822 0.00023 0.00076 -0.00006 0.00070 2.09893 A98 2.08354 -0.00017 0.00099 -0.00078 0.00021 2.08375 A99 2.10135 -0.00005 -0.00174 0.00083 -0.00090 2.10045 A100 2.09518 0.00011 0.00035 0.00004 0.00039 2.09556 A101 2.09196 -0.00006 -0.00042 0.00016 -0.00026 2.09170 A102 2.09604 -0.00005 0.00007 -0.00019 -0.00013 2.09591 A103 2.09521 -0.00001 0.00015 -0.00010 0.00004 2.09525 A104 2.09021 -0.00007 -0.00081 0.00036 -0.00044 2.08977 A105 2.09769 0.00008 0.00068 -0.00027 0.00041 2.09810 A106 2.09460 -0.00008 -0.00061 0.00020 -0.00041 2.09419 A107 2.09375 0.00001 0.00026 -0.00019 0.00007 2.09382 A108 2.09482 0.00007 0.00034 -0.00000 0.00034 2.09516 A109 2.15847 0.00104 0.00930 -0.00442 0.00489 2.16336 A110 2.05422 -0.00138 -0.01016 0.00405 -0.00609 2.04814 A111 2.07043 0.00034 0.00074 0.00044 0.00118 2.07161 A112 2.10603 -0.00017 -0.00059 -0.00007 -0.00066 2.10536 A113 2.09976 0.00019 -0.00013 0.00081 0.00068 2.10044 A114 2.07731 -0.00002 0.00070 -0.00073 -0.00003 2.07728 A115 2.10856 -0.00001 -0.00016 -0.00040 -0.00056 2.10799 A116 2.09609 -0.00028 -0.00146 0.00083 -0.00063 2.09545 A117 2.07853 0.00029 0.00162 -0.00042 0.00119 2.07972 A118 2.09941 -0.00007 0.00019 -0.00020 -0.00001 2.09941 A119 2.08771 -0.00001 -0.00008 -0.00005 -0.00014 2.08757 A120 2.09606 0.00008 -0.00011 0.00026 0.00015 2.09621 A121 2.09804 -0.00005 -0.00020 0.00016 -0.00005 2.09799 A122 2.08864 0.00001 0.00017 -0.00016 0.00001 2.08865 A123 2.09649 0.00003 0.00003 0.00001 0.00004 2.09654 A124 2.08334 -0.00005 0.00007 0.00009 0.00016 2.08350 A125 2.09942 0.00005 -0.00001 0.00008 0.00006 2.09949 A126 2.10036 -0.00001 -0.00005 -0.00017 -0.00022 2.10014 D1 1.58652 -0.00011 -0.02565 0.00839 -0.01722 1.56931 D2 -2.72421 -0.00011 -0.02745 0.00968 -0.01777 -2.74198 D3 -0.54038 -0.00010 -0.02558 0.00836 -0.01718 -0.55757 D4 -0.56607 0.00012 -0.02230 0.00991 -0.01234 -0.57841 D5 1.40638 0.00013 -0.02410 0.01119 -0.01289 1.39349 D6 -2.69298 0.00014 -0.02224 0.00988 -0.01230 -2.70528 D7 -2.47254 0.00002 -0.02124 0.00843 -0.01277 -2.48531 D8 -0.50009 0.00002 -0.02304 0.00971 -0.01332 -0.51341 D9 1.68374 0.00003 -0.02118 0.00840 -0.01273 1.67100 D10 0.07386 0.00021 0.03413 -0.01792 0.01634 0.09019 D11 3.07687 -0.00051 0.01238 -0.00898 0.00350 3.08037 D12 -3.08376 0.00003 0.16631 -0.09263 0.07376 -3.01000 D13 2.10657 0.00009 0.02860 -0.01596 0.01272 2.11929 D14 -1.17360 -0.00062 0.00686 -0.00701 -0.00012 -1.17372 D15 -1.05104 -0.00009 0.16078 -0.09067 0.07014 -0.98090 D16 -2.06261 0.00015 0.02796 -0.01551 0.01252 -2.05009 D17 0.94040 -0.00056 0.00622 -0.00657 -0.00032 0.94009 D18 1.06296 -0.00003 0.16014 -0.09023 0.06994 1.13290 D19 -1.35195 -0.00015 -0.01064 -0.00332 -0.01399 -1.36593 D20 1.71142 -0.00014 -0.01001 -0.00070 -0.01072 1.70069 D21 2.71194 0.00016 -0.00698 -0.00245 -0.00942 2.70252 D22 -0.50788 0.00017 -0.00634 0.00017 -0.00616 -0.51404 D23 0.52143 0.00001 -0.00755 -0.00398 -0.01151 0.50992 D24 -2.69839 0.00002 -0.00691 -0.00136 -0.00825 -2.70664 D25 -0.64461 0.00016 0.01275 0.00417 0.01689 -0.62771 D26 2.59382 0.00015 0.01292 0.00229 0.01519 2.60901 D27 1.63068 -0.00000 0.01544 0.00190 0.01733 1.64801 D28 -1.41408 -0.00001 0.01561 0.00002 0.01563 -1.39845 D29 -2.47029 -0.00006 0.01525 0.00020 0.01547 -2.45481 D30 0.76814 -0.00007 0.01543 -0.00167 0.01378 0.78192 D31 -2.92522 0.00008 -0.00572 0.01135 0.00568 -2.91954 D32 -0.90552 0.00007 -0.00661 0.01196 0.00535 -0.90017 D33 1.26935 0.00006 -0.00525 0.00988 0.00470 1.27405 D34 1.26535 0.00005 -0.00434 0.01058 0.00624 1.27159 D35 -2.99814 0.00004 -0.00524 0.01118 0.00592 -2.99222 D36 -0.82327 0.00003 -0.00387 0.00910 0.00527 -0.81801 D37 -0.77784 0.00006 -0.00331 0.00992 0.00665 -0.77119 D38 1.24186 0.00005 -0.00420 0.01052 0.00633 1.24819 D39 -2.86646 0.00004 -0.00284 0.00845 0.00568 -2.86078 D40 2.77085 0.00001 0.01656 -0.00769 0.00885 2.77970 D41 0.70643 0.00004 0.01706 -0.00790 0.00915 0.71558 D42 -1.40007 0.00005 0.01605 -0.00807 0.00794 -1.39213 D43 0.68909 -0.00002 0.01698 -0.00919 0.00778 0.69687 D44 -1.37534 0.00001 0.01748 -0.00940 0.00808 -1.36725 D45 2.80135 0.00002 0.01648 -0.00957 0.00688 2.80823 D46 -1.32255 -0.00002 0.01836 -0.00985 0.00854 -1.31401 D47 2.89622 0.00001 0.01886 -0.01006 0.00884 2.90506 D48 0.78972 0.00001 0.01786 -0.01023 0.00763 0.79735 D49 0.80604 -0.00015 0.01012 -0.01217 -0.00199 0.80405 D50 -3.08716 -0.00003 0.02313 -0.01904 0.00419 -3.08297 D51 -1.20859 0.00000 0.02071 -0.01758 0.00320 -1.20540 D52 2.94246 -0.00011 0.00839 -0.01181 -0.00342 2.93904 D53 -0.95074 0.00001 0.02140 -0.01869 0.00276 -0.94798 D54 0.92783 0.00004 0.01897 -0.01723 0.00177 0.92959 D55 -1.30738 -0.00015 0.00781 -0.01161 -0.00381 -1.31119 D56 1.08260 -0.00003 0.02082 -0.01848 0.00237 1.08497 D57 2.96117 -0.00000 0.01840 -0.01702 0.00138 2.96255 D58 -0.19836 -0.00007 -0.02848 0.01980 -0.00876 -0.20712 D59 -1.87848 -0.00026 -0.01678 0.00230 -0.01438 -1.89286 D60 2.94506 -0.00005 -0.04398 0.02833 -0.01538 2.92969 D61 -2.43890 -0.00006 -0.04006 0.02623 -0.01395 -2.45284 D62 2.16416 -0.00025 -0.02837 0.00872 -0.01956 2.14460 D63 0.70452 -0.00004 -0.05556 0.03475 -0.02056 0.68396 D64 1.74617 0.00013 -0.03466 0.02391 -0.01091 1.73526 D65 0.06604 -0.00006 -0.02297 0.00640 -0.01652 0.04952 D66 -1.39360 0.00015 -0.05016 0.03244 -0.01752 -1.41112 D67 -0.48906 0.00009 0.01325 -0.00881 0.00443 -0.48463 D68 2.70538 0.00005 0.01264 -0.01102 0.00161 2.70699 D69 1.84776 -0.00002 0.02394 -0.01415 0.00977 1.85754 D70 -1.24098 -0.00005 0.02333 -0.01636 0.00695 -1.23403 D71 -2.31289 -0.00029 0.01510 -0.01045 0.00467 -2.30822 D72 0.88155 -0.00033 0.01449 -0.01266 0.00185 0.88340 D73 -1.22987 -0.00010 -0.00556 -0.00341 -0.00903 -1.23890 D74 1.85247 -0.00011 -0.00916 -0.00196 -0.01117 1.84130 D75 2.92000 0.00004 -0.00385 -0.00516 -0.00900 2.91100 D76 -0.28084 0.00003 -0.00745 -0.00370 -0.01115 -0.29199 D77 0.63527 -0.00001 -0.00645 -0.00352 -0.00992 0.62534 D78 -2.56558 -0.00002 -0.01005 -0.00206 -0.01207 -2.57765 D79 1.40409 -0.00021 -0.01688 0.00511 -0.01170 1.39239 D80 -1.72528 -0.00029 -0.00905 -0.00159 -0.01055 -1.73583 D81 3.09659 0.00007 -0.02720 0.02202 -0.00514 3.09145 D82 -0.03277 -0.00001 -0.01937 0.01533 -0.00400 -0.03677 D83 -1.72355 -0.00013 0.00101 -0.00438 -0.00349 -1.72704 D84 1.43027 -0.00021 0.00885 -0.01107 -0.00235 1.42792 D85 3.07288 0.00002 0.00083 0.00170 0.00253 3.07542 D86 -0.08734 0.00006 0.00233 0.00122 0.00355 -0.08378 D87 0.01065 0.00003 0.00014 -0.00086 -0.00072 0.00993 D88 3.13361 0.00008 0.00165 -0.00134 0.00030 3.13392 D89 -3.07120 -0.00005 -0.00010 -0.00159 -0.00169 -3.07289 D90 0.08919 0.00006 0.00185 -0.00172 0.00013 0.08931 D91 -0.00569 0.00002 0.00051 0.00108 0.00159 -0.00410 D92 -3.12849 0.00013 0.00246 0.00095 0.00341 -3.12508 D93 -0.00730 -0.00005 -0.00042 -0.00006 -0.00048 -0.00778 D94 3.13141 -0.00000 -0.00012 0.00033 0.00021 3.13162 D95 -3.13028 -0.00010 -0.00192 0.00042 -0.00149 -3.13177 D96 0.00843 -0.00005 -0.00161 0.00081 -0.00080 0.00763 D97 -0.00264 -0.00005 -0.00089 -0.00039 -0.00128 -0.00391 D98 -3.13199 0.00002 0.00036 -0.00066 -0.00029 -3.13229 D99 3.11992 -0.00016 -0.00286 -0.00026 -0.00312 3.11680 D100 -0.00944 -0.00009 -0.00160 -0.00054 -0.00213 -0.01157 D101 -0.00108 0.00002 0.00004 0.00076 0.00080 -0.00028 D102 3.13604 0.00003 0.00011 0.00045 0.00056 3.13660 D103 -3.13977 -0.00003 -0.00027 0.00037 0.00010 -3.13967 D104 -0.00266 -0.00003 -0.00019 0.00006 -0.00014 -0.00279 D105 0.00604 0.00003 0.00062 -0.00054 0.00008 0.00612 D106 -3.13107 0.00003 0.00054 -0.00022 0.00032 -3.13075 D107 3.13535 -0.00004 -0.00065 -0.00026 -0.00091 3.13443 D108 -0.00177 -0.00005 -0.00072 0.00005 -0.00067 -0.00244 D109 -3.05988 0.00002 0.00168 -0.00189 -0.00020 -3.06008 D110 0.07046 0.00007 0.00374 -0.00165 0.00209 0.07255 D111 -0.01406 0.00003 0.00143 -0.00004 0.00140 -0.01267 D112 3.11627 0.00007 0.00349 0.00020 0.00369 3.11996 D113 3.06806 -0.00000 -0.00265 0.00320 0.00055 3.06861 D114 -0.05974 0.00003 -0.00272 0.00287 0.00014 -0.05960 D115 0.02240 -0.00004 -0.00262 0.00135 -0.00127 0.02113 D116 -3.10540 -0.00001 -0.00269 0.00102 -0.00167 -3.10707 D117 -0.00097 -0.00000 0.00060 -0.00093 -0.00033 -0.00130 D118 -3.14153 0.00000 0.00041 -0.00026 0.00015 -3.14138 D119 -3.13145 -0.00005 -0.00144 -0.00116 -0.00260 -3.13405 D120 0.01118 -0.00005 -0.00162 -0.00050 -0.00212 0.00906 D121 -0.01582 0.00003 0.00178 -0.00170 0.00008 -0.01574 D122 -3.13703 0.00001 -0.00019 0.00006 -0.00013 -3.13716 D123 3.11205 -0.00000 0.00186 -0.00138 0.00048 3.11253 D124 -0.00916 -0.00003 -0.00012 0.00038 0.00027 -0.00889 D125 0.00777 -0.00001 -0.00145 0.00059 -0.00086 0.00691 D126 -3.14096 -0.00001 -0.00052 0.00016 -0.00036 -3.14131 D127 -3.13486 -0.00001 -0.00126 -0.00008 -0.00135 -3.13621 D128 -0.00040 -0.00001 -0.00033 -0.00051 -0.00084 -0.00125 D129 0.00063 -0.00000 0.00026 0.00073 0.00099 0.00161 D130 -3.13382 -0.00000 -0.00067 0.00116 0.00048 -3.13334 D131 3.12162 0.00002 0.00226 -0.00106 0.00120 3.12282 D132 -0.01283 0.00002 0.00132 -0.00063 0.00070 -0.01213 D133 -3.09700 -0.00002 -0.00116 -0.00134 -0.00249 -3.09950 D134 0.04486 -0.00001 -0.00097 -0.00089 -0.00186 0.04300 D135 -0.00836 0.00001 -0.00059 0.00089 0.00030 -0.00806 D136 3.13351 0.00003 -0.00040 0.00134 0.00094 3.13445 D137 3.10152 0.00004 0.00170 0.00102 0.00271 3.10423 D138 -0.02171 -0.00003 0.00156 -0.00014 0.00142 -0.02029 D139 0.01132 -0.00000 0.00105 -0.00110 -0.00005 0.01128 D140 -3.11191 -0.00007 0.00091 -0.00225 -0.00134 -3.11325 D141 0.00065 -0.00000 -0.00003 -0.00015 -0.00018 0.00047 D142 -3.13841 0.00001 -0.00017 0.00019 0.00002 -3.13839 D143 -3.14121 -0.00002 -0.00021 -0.00059 -0.00080 3.14117 D144 0.00291 -0.00001 -0.00035 -0.00025 -0.00060 0.00231 D145 -0.00663 -0.00000 -0.00090 0.00057 -0.00033 -0.00696 D146 -3.14024 -0.00001 -0.00021 0.00007 -0.00014 -3.14038 D147 3.11652 0.00006 -0.00075 0.00173 0.00097 3.11749 D148 -0.01708 0.00005 -0.00007 0.00123 0.00116 -0.01592 D149 0.00418 -0.00001 0.00019 -0.00039 -0.00020 0.00398 D150 -3.14133 0.00001 -0.00015 0.00044 0.00029 -3.14103 D151 -3.13996 -0.00002 0.00033 -0.00073 -0.00040 -3.14037 D152 -0.00228 0.00000 -0.00001 0.00010 0.00009 -0.00219 D153 -0.00118 0.00001 0.00027 0.00019 0.00046 -0.00073 D154 -3.13886 -0.00001 0.00061 -0.00065 -0.00004 -3.13890 D155 3.13237 0.00002 -0.00042 0.00069 0.00026 3.13263 D156 -0.00531 -0.00000 -0.00008 -0.00015 -0.00023 -0.00554 D157 3.08151 -0.00004 -0.00484 0.00293 -0.00191 3.07960 D158 -0.07868 -0.00001 -0.00423 0.00292 -0.00131 -0.08000 D159 -0.00061 -0.00002 -0.00131 0.00153 0.00022 -0.00038 D160 3.12238 0.00002 -0.00070 0.00153 0.00082 3.12321 D161 -3.07832 0.00001 0.00517 -0.00279 0.00238 -3.07595 D162 0.07608 0.00004 0.00399 -0.00206 0.00193 0.07802 D163 0.00522 0.00004 0.00169 -0.00133 0.00036 0.00559 D164 -3.12355 0.00007 0.00051 -0.00060 -0.00008 -3.12364 D165 -0.00350 -0.00002 -0.00016 -0.00040 -0.00055 -0.00405 D166 3.13448 0.00000 0.00008 -0.00027 -0.00019 3.13429 D167 -3.12641 -0.00005 -0.00078 -0.00040 -0.00118 -3.12759 D168 0.01156 -0.00004 -0.00054 -0.00027 -0.00081 0.01075 D169 -0.00574 -0.00004 -0.00061 -0.00001 -0.00062 -0.00636 D170 -3.13464 -0.00005 -0.00224 0.00055 -0.00169 -3.13632 D171 3.12291 -0.00007 0.00059 -0.00076 -0.00016 3.12274 D172 -0.00599 -0.00008 -0.00103 -0.00020 -0.00123 -0.00722 D173 0.00300 0.00002 0.00125 -0.00095 0.00030 0.00330 D174 3.13847 0.00000 0.00073 -0.00041 0.00032 3.13879 D175 -3.13496 0.00000 0.00101 -0.00108 -0.00007 -3.13503 D176 0.00051 -0.00002 0.00049 -0.00054 -0.00005 0.00046 D177 0.00161 0.00001 -0.00087 0.00115 0.00029 0.00190 D178 -3.13385 0.00003 -0.00035 0.00062 0.00027 -3.13358 D179 3.13045 0.00001 0.00075 0.00060 0.00135 3.13180 D180 -0.00501 0.00003 0.00128 0.00006 0.00133 -0.00368 D181 -3.09479 -0.00015 0.00617 -0.00691 -0.00080 -3.09559 D182 0.03286 -0.00015 0.00422 -0.00662 -0.00245 0.03041 D183 0.03447 -0.00008 -0.00188 -0.00013 -0.00200 0.03246 D184 -3.12106 -0.00008 -0.00383 0.00016 -0.00365 -3.12472 D185 3.10567 0.00009 -0.00691 0.00608 -0.00090 3.10477 D186 -0.03065 0.00015 -0.00610 0.00585 -0.00031 -0.03095 D187 -0.02433 0.00001 0.00037 -0.00023 0.00015 -0.02418 D188 3.12254 0.00008 0.00119 -0.00047 0.00074 3.12328 D189 -0.01690 0.00009 0.00198 0.00013 0.00210 -0.01480 D190 3.12854 0.00003 0.00057 -0.00020 0.00037 3.12890 D191 3.13845 0.00009 0.00392 -0.00017 0.00372 -3.14101 D192 0.00071 0.00003 0.00250 -0.00050 0.00199 0.00269 D193 -0.00355 0.00004 0.00103 0.00061 0.00163 -0.00193 D194 -3.13879 0.00004 0.00085 -0.00004 0.00081 -3.13797 D195 3.13282 -0.00002 0.00021 0.00084 0.00103 3.13385 D196 -0.00241 -0.00003 0.00003 0.00020 0.00022 -0.00219 D197 -0.01144 -0.00002 -0.00053 0.00025 -0.00027 -0.01171 D198 -3.14092 -0.00006 -0.00130 0.00016 -0.00113 3.14113 D199 3.12629 0.00004 0.00089 0.00059 0.00147 3.12776 D200 -0.00320 0.00000 0.00012 0.00050 0.00062 -0.00258 D201 0.02155 -0.00004 -0.00096 -0.00061 -0.00157 0.01998 D202 -3.13216 -0.00000 -0.00019 -0.00052 -0.00071 -3.13287 D203 -3.12643 -0.00004 -0.00078 0.00003 -0.00075 -3.12718 D204 0.00304 0.00000 -0.00001 0.00012 0.00011 0.00315 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.122324 0.001800 NO RMS Displacement 0.027625 0.001200 NO Predicted change in Energy=-3.320043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.432590 -0.034580 -1.167315 2 6 0 -0.756071 0.196366 -2.892579 3 1 0 -0.698524 -0.811572 -3.316186 4 1 0 -1.524051 0.731291 -3.460284 5 6 0 0.608919 0.883317 -3.043866 6 1 0 0.735804 1.136702 -4.102621 7 1 0 0.640386 1.834334 -2.500650 8 6 0 1.791628 0.000693 -2.615796 9 1 0 2.721726 0.360141 -3.066821 10 1 0 1.627184 -1.022932 -2.968176 11 15 0 2.018729 -0.035849 -0.772149 12 46 0 0.043940 -0.363764 0.551442 13 6 0 -2.529427 -1.469491 -1.450078 14 6 0 -3.791309 -1.342540 -2.045529 15 6 0 -2.038870 -2.743991 -1.135308 16 6 0 -4.555964 -2.478482 -2.310647 17 1 0 -4.181307 -0.358925 -2.285789 18 6 0 -2.802710 -3.877744 -1.407988 19 1 0 -1.065869 -2.835671 -0.659286 20 6 0 -4.063522 -3.745663 -1.992569 21 1 0 -5.537174 -2.373646 -2.763752 22 1 0 -2.418715 -4.860651 -1.152948 23 1 0 -4.662999 -4.627842 -2.195861 24 6 0 -2.534992 1.402383 -0.938260 25 6 0 -2.197839 2.647835 -1.488007 26 6 0 -3.667728 1.300122 -0.116391 27 6 0 -2.987505 3.768800 -1.233478 28 1 0 -1.315520 2.754276 -2.109682 29 6 0 -4.458723 2.421089 0.126307 30 1 0 -3.924342 0.352338 0.342340 31 6 0 -4.122121 3.656435 -0.428904 32 1 0 -2.715725 4.727303 -1.665254 33 1 0 -5.329366 2.327344 0.767466 34 1 0 -4.737061 4.529145 -0.230959 35 6 0 3.520611 -1.049270 -0.551334 36 6 0 3.891205 -2.035410 -1.476355 37 6 0 4.293057 -0.874610 0.609148 38 6 0 5.018269 -2.826873 -1.252345 39 1 0 3.308324 -2.195212 -2.376948 40 6 0 5.419241 -1.665127 0.825324 41 1 0 4.000347 -0.133829 1.342447 42 6 0 5.785583 -2.641758 -0.102670 43 1 0 5.295557 -3.585056 -1.978666 44 1 0 6.007282 -1.521330 1.726472 45 1 0 6.662913 -3.257580 0.070993 46 6 0 2.583565 1.683512 -0.478105 47 6 0 3.855290 2.116353 -0.880681 48 6 0 1.694695 2.602178 0.096525 49 6 0 4.230299 3.447615 -0.710872 50 1 0 4.554679 1.405867 -1.310735 51 6 0 2.070261 3.936207 0.259860 52 1 0 0.715703 2.263546 0.423875 53 6 0 3.337210 4.359418 -0.142123 54 1 0 5.219221 3.774013 -1.018777 55 1 0 1.376738 4.639601 0.710532 56 1 0 3.632094 5.395929 -0.008148 57 6 0 -1.606527 -0.344830 1.758813 58 6 0 -2.461554 -1.437137 1.929193 59 6 0 -1.893583 0.846116 2.437550 60 6 0 -3.603441 -1.330410 2.731012 61 1 0 -2.256154 -2.376668 1.429023 62 6 0 -3.026668 0.952344 3.245936 63 1 0 -1.234721 1.703324 2.334633 64 6 0 -3.893714 -0.133233 3.386469 65 1 0 -4.263473 -2.187068 2.842519 66 1 0 -3.233943 1.886419 3.761858 67 1 0 -4.780413 -0.050162 4.008630 68 35 0 1.426363 -0.776547 2.596082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142459 0.0687668 0.0640312 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5585.5312358119 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5585.3089287084 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25030 LenP2D= 76429. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.77D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999971 -0.007545 -0.000595 -0.001163 Ang= -0.88 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36147960 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25030 LenP2D= 76429. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000405982 0.000207986 -0.000010016 2 6 -0.000012894 -0.000120818 -0.000212976 3 1 -0.000008209 -0.000016727 -0.000026270 4 1 0.000004668 -0.000012999 0.000065996 5 6 -0.000080846 -0.000037835 0.000000394 6 1 0.000044907 -0.000010247 -0.000021986 7 1 0.000028769 -0.000096740 0.000009033 8 6 0.000193444 0.000140609 0.000078052 9 1 -0.000004179 -0.000016670 0.000008891 10 1 -0.000035431 0.000024939 -0.000059478 11 15 -0.000377174 -0.000292767 -0.000686168 12 46 0.000637901 0.000622924 0.001297739 13 6 0.000321263 0.000817483 0.000106087 14 6 -0.000133417 -0.000238156 -0.000071963 15 6 -0.000148846 -0.000240539 0.000285233 16 6 -0.000032874 -0.000228498 -0.000032378 17 1 -0.000021972 -0.000030927 0.000115453 18 6 -0.000232535 0.000041577 0.000004763 19 1 0.000026466 -0.000005228 -0.000184131 20 6 0.000173359 0.000117537 -0.000012312 21 1 -0.000005813 0.000006057 0.000001490 22 1 -0.000000871 0.000002962 -0.000012419 23 1 0.000013341 0.000019649 0.000018225 24 6 -0.000210600 -0.000094745 0.000094166 25 6 0.000033668 0.000024716 -0.000031819 26 6 0.000173371 -0.000033819 -0.000059104 27 6 0.000050253 0.000009391 -0.000025124 28 1 0.000040004 0.000070149 0.000001217 29 6 -0.000131745 -0.000081861 -0.000070014 30 1 0.000017998 0.000105017 -0.000028898 31 6 -0.000008285 0.000027233 0.000042701 32 1 -0.000004545 -0.000001714 -0.000022639 33 1 0.000027635 -0.000001785 0.000019664 34 1 0.000009350 -0.000002185 -0.000006126 35 6 -0.000074893 0.000038904 -0.000172942 36 6 0.000095054 -0.000039367 0.000073831 37 6 -0.000009617 -0.000110880 0.000070305 38 6 -0.000032972 -0.000030226 -0.000052903 39 1 -0.000094275 -0.000044915 -0.000059495 40 6 0.000026380 0.000041414 -0.000050143 41 1 -0.000019064 0.000077581 0.000023017 42 6 0.000009216 -0.000001089 0.000050064 43 1 0.000003386 0.000008711 -0.000004150 44 1 -0.000002029 -0.000021641 -0.000004590 45 1 -0.000011214 0.000002714 -0.000020946 46 6 -0.000270324 -0.000328179 0.000237090 47 6 0.000026573 -0.000034783 -0.000163592 48 6 0.000133622 0.000079998 0.000035073 49 6 0.000049719 0.000017402 -0.000080456 50 1 -0.000014986 0.000102046 0.000009673 51 6 0.000075715 -0.000051385 -0.000022019 52 1 -0.000160159 -0.000103619 -0.000000189 53 6 -0.000040871 0.000042941 0.000026773 54 1 -0.000003056 -0.000012037 -0.000012705 55 1 0.000053659 -0.000006332 0.000029355 56 1 -0.000021565 -0.000019659 -0.000017492 57 6 -0.000089378 -0.000680198 -0.000379567 58 6 -0.000213173 0.000310209 0.000077313 59 6 -0.000282054 -0.000071463 0.000075119 60 6 0.000116017 -0.000083663 -0.000233276 61 1 0.000087120 0.000019186 0.000004579 62 6 -0.000009913 0.000026593 0.000018230 63 1 0.000011433 -0.000020969 0.000110677 64 6 0.000040539 0.000000444 0.000016929 65 1 -0.000010680 -0.000031263 0.000012511 66 1 0.000020669 0.000004269 0.000001753 67 1 0.000018186 0.000029246 -0.000004293 68 35 -0.000159210 0.000216041 -0.000168821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297739 RMS 0.000177830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799396 RMS 0.000119826 Search for a local minimum. Step number 29 out of a maximum of 408 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 26 27 28 29 DE= -5.18D-05 DEPred=-3.32D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.9074D-01 4.7266D-01 Trust test= 1.56D+00 RLast= 1.58D-01 DXMaxT set to 2.91D-01 ITU= 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00255 0.00330 0.00368 0.00470 Eigenvalues --- 0.00652 0.00670 0.01094 0.01207 0.01438 Eigenvalues --- 0.01506 0.01562 0.01635 0.01745 0.01865 Eigenvalues --- 0.01921 0.02013 0.02044 0.02054 0.02062 Eigenvalues --- 0.02072 0.02083 0.02091 0.02094 0.02097 Eigenvalues --- 0.02100 0.02102 0.02106 0.02115 0.02121 Eigenvalues --- 0.02122 0.02126 0.02128 0.02135 0.02137 Eigenvalues --- 0.02139 0.02140 0.02142 0.02144 0.02145 Eigenvalues --- 0.02149 0.02150 0.02155 0.02158 0.02164 Eigenvalues --- 0.02167 0.02177 0.02182 0.02185 0.02200 Eigenvalues --- 0.02211 0.02232 0.02354 0.02380 0.02620 Eigenvalues --- 0.02747 0.03042 0.03640 0.04008 0.04342 Eigenvalues --- 0.04639 0.04777 0.05413 0.05899 0.06160 Eigenvalues --- 0.07210 0.07438 0.07707 0.08294 0.08533 Eigenvalues --- 0.08718 0.09194 0.09846 0.10030 0.11405 Eigenvalues --- 0.12430 0.13020 0.13842 0.14576 0.14829 Eigenvalues --- 0.15744 0.15936 0.15963 0.15967 0.15987 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16006 0.16014 0.16024 0.16036 Eigenvalues --- 0.16044 0.16087 0.16113 0.16260 0.16553 Eigenvalues --- 0.16775 0.17903 0.19264 0.20076 0.21494 Eigenvalues --- 0.21808 0.21930 0.21974 0.21999 0.22002 Eigenvalues --- 0.22016 0.22022 0.22038 0.22051 0.22070 Eigenvalues --- 0.22093 0.22630 0.22868 0.23450 0.23502 Eigenvalues --- 0.23580 0.23694 0.23945 0.24268 0.24346 Eigenvalues --- 0.26235 0.26990 0.27610 0.28773 0.30711 Eigenvalues --- 0.32451 0.33685 0.33948 0.34056 0.34196 Eigenvalues --- 0.34238 0.34528 0.34793 0.34863 0.35018 Eigenvalues --- 0.35042 0.35075 0.35095 0.35127 0.35185 Eigenvalues --- 0.35197 0.35244 0.35266 0.35267 0.35279 Eigenvalues --- 0.35288 0.35359 0.35423 0.35465 0.35483 Eigenvalues --- 0.35533 0.35752 0.35905 0.36046 0.36197 Eigenvalues --- 0.36395 0.37544 0.40417 0.41019 0.41471 Eigenvalues --- 0.41620 0.41730 0.41798 0.41873 0.41963 Eigenvalues --- 0.42139 0.42644 0.43193 0.44903 0.45062 Eigenvalues --- 0.45141 0.45285 0.45511 0.45548 0.45713 Eigenvalues --- 0.45744 0.45865 0.46084 0.46184 0.46251 Eigenvalues --- 0.46287 0.46305 0.46372 0.46592 0.46611 Eigenvalues --- 0.46777 0.46936 0.48749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.06430960D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25479 -0.26393 -2.00000 1.51696 0.01205 RFO-DIIS coefs: 0.54289 0.12674 -0.11117 0.01974 -0.09808 Iteration 1 RMS(Cart)= 0.02677692 RMS(Int)= 0.00045026 Iteration 2 RMS(Cart)= 0.00061959 RMS(Int)= 0.00021304 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00021304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52906 -0.00022 -0.00206 -0.00023 -0.00219 3.52687 R2 4.32687 0.00020 0.00159 -0.00066 0.00071 4.32758 R3 3.45462 -0.00010 0.00009 -0.00054 -0.00045 3.45417 R4 3.44978 0.00006 -0.00014 0.00067 0.00053 3.45031 R5 2.06896 -0.00001 0.00023 -0.00014 0.00008 2.06905 R6 2.06856 0.00001 0.00029 -0.00016 0.00013 2.06869 R7 2.90181 0.00009 -0.00001 0.00058 0.00068 2.90249 R8 2.07118 -0.00003 0.00007 -0.00016 -0.00009 2.07109 R9 2.07053 -0.00007 -0.00083 0.00040 -0.00042 2.07011 R10 2.90371 0.00001 -0.00082 0.00029 -0.00012 2.90359 R11 2.06812 -0.00000 0.00004 0.00015 0.00019 2.06830 R12 2.06925 -0.00006 0.00029 -0.00041 -0.00011 2.06913 R13 3.51100 0.00012 0.00051 0.00004 0.00056 3.51156 R14 4.53503 -0.00018 0.00222 -0.00191 0.00010 4.53513 R15 3.44917 0.00011 -0.00036 0.00075 0.00038 3.44955 R16 3.46480 -0.00020 0.00124 -0.00150 -0.00026 3.46454 R17 3.86454 0.00000 -0.00173 -0.00112 -0.00285 3.86170 R18 4.72886 0.00009 -0.00075 0.00287 0.00212 4.73099 R19 2.64766 -0.00021 -0.00131 0.00005 -0.00126 2.64640 R20 2.64837 0.00025 0.00097 0.00070 0.00167 2.65004 R21 2.63571 0.00009 0.00039 0.00012 0.00051 2.63622 R22 2.05044 -0.00005 -0.00023 0.00013 -0.00010 2.05034 R23 2.63425 -0.00013 -0.00037 -0.00020 -0.00058 2.63368 R24 2.05427 0.00003 0.00004 -0.00001 0.00004 2.05431 R25 2.63847 -0.00014 -0.00063 -0.00005 -0.00068 2.63779 R26 2.05196 -0.00000 0.00005 -0.00007 -0.00002 2.05194 R27 2.63806 0.00009 0.00043 0.00008 0.00051 2.63857 R28 2.05155 -0.00000 -0.00001 -0.00001 -0.00003 2.05153 R29 2.05185 0.00000 -0.00005 0.00007 0.00002 2.05187 R30 2.65037 0.00011 0.00022 0.00022 0.00044 2.65081 R31 2.65169 0.00019 0.00062 0.00028 0.00091 2.65260 R32 2.63542 0.00005 0.00016 -0.00002 0.00014 2.63556 R33 2.04954 -0.00002 -0.00030 -0.00005 -0.00035 2.04919 R34 2.63286 -0.00008 -0.00025 0.00001 -0.00025 2.63261 R35 2.04805 -0.00009 -0.00006 -0.00033 -0.00039 2.04766 R36 2.63704 -0.00005 -0.00017 -0.00001 -0.00018 2.63687 R37 2.05192 -0.00000 -0.00000 -0.00003 -0.00003 2.05188 R38 2.63726 -0.00003 0.00004 -0.00010 -0.00005 2.63721 R39 2.05093 0.00001 0.00003 0.00004 0.00007 2.05100 R40 2.05186 0.00001 -0.00003 0.00008 0.00004 2.05190 R41 2.64931 0.00006 -0.00003 -0.00008 -0.00011 2.64920 R42 2.65498 -0.00004 -0.00008 0.00001 -0.00007 2.65491 R43 2.63674 0.00003 0.00016 0.00003 0.00019 2.63693 R44 2.04960 -0.00011 -0.00024 -0.00011 -0.00035 2.04924 R45 2.63204 -0.00004 -0.00019 0.00000 -0.00018 2.63186 R46 2.04594 0.00000 0.00031 -0.00053 -0.00022 2.04572 R47 2.63533 -0.00003 -0.00002 -0.00010 -0.00012 2.63521 R48 2.05214 -0.00000 -0.00007 0.00006 -0.00000 2.05213 R49 2.63831 -0.00000 -0.00006 0.00014 0.00008 2.63839 R50 2.05150 0.00001 -0.00002 0.00004 0.00002 2.05152 R51 2.05199 0.00000 -0.00007 0.00012 0.00005 2.05204 R52 2.65014 -0.00003 -0.00010 0.00029 0.00019 2.65032 R53 2.64848 -0.00006 0.00075 -0.00026 0.00049 2.64896 R54 2.63325 0.00007 0.00039 -0.00020 0.00019 2.63345 R55 2.05180 -0.00004 0.00003 -0.00013 -0.00010 2.05170 R56 2.63707 -0.00011 -0.00022 -0.00012 -0.00034 2.63673 R57 2.05299 -0.00012 -0.00062 -0.00013 -0.00075 2.05224 R58 2.64053 -0.00001 -0.00013 -0.00009 -0.00022 2.64031 R59 2.05217 -0.00000 0.00007 -0.00009 -0.00003 2.05214 R60 2.63605 0.00002 0.00017 -0.00032 -0.00015 2.63590 R61 2.05176 0.00000 0.00005 -0.00003 0.00002 2.05178 R62 2.05212 -0.00000 -0.00002 0.00002 -0.00000 2.05212 R63 2.64105 -0.00019 -0.00105 0.00021 -0.00084 2.64020 R64 2.64659 -0.00020 0.00000 -0.00064 -0.00064 2.64595 R65 2.64441 0.00025 0.00048 0.00053 0.00101 2.64542 R66 2.04848 -0.00002 -0.00014 0.00039 0.00025 2.04873 R67 2.63795 0.00000 -0.00042 0.00041 -0.00001 2.63794 R68 2.05233 -0.00003 -0.00007 -0.00001 -0.00008 2.05225 R69 2.63691 0.00002 0.00010 -0.00027 -0.00017 2.63674 R70 2.05445 0.00001 -0.00010 0.00018 0.00007 2.05453 R71 2.63886 0.00001 0.00037 0.00022 0.00059 2.63945 R72 2.05419 0.00001 0.00002 -0.00006 -0.00005 2.05414 R73 2.05296 0.00001 -0.00006 0.00011 0.00005 2.05301 A1 2.06878 -0.00017 -0.00247 -0.00417 -0.00687 2.06190 A2 1.74317 -0.00002 -0.00180 0.00348 0.00157 1.74474 A3 1.81042 0.00022 0.00574 -0.00195 0.00404 1.81445 A4 1.97161 -0.00002 -0.00068 -0.00412 -0.00470 1.96692 A5 1.99149 -0.00008 -0.00030 0.00512 0.00484 1.99633 A6 1.84931 0.00011 -0.00015 0.00203 0.00181 1.85113 A7 1.83655 -0.00001 -0.00381 0.00272 -0.00114 1.83541 A8 1.86022 0.00001 0.00036 0.00066 0.00087 1.86109 A9 2.05823 -0.00001 0.00524 -0.00520 0.00036 2.05859 A10 1.86095 -0.00001 -0.00025 -0.00027 -0.00047 1.86048 A11 1.90393 0.00000 -0.00065 0.00111 0.00028 1.90421 A12 1.93257 0.00000 -0.00143 0.00139 -0.00003 1.93254 A13 1.87706 -0.00008 -0.00166 0.00145 -0.00037 1.87670 A14 1.94441 -0.00005 -0.00073 -0.00055 -0.00146 1.94295 A15 1.98208 0.00014 0.00491 -0.00244 0.00301 1.98509 A16 1.84932 0.00004 0.00034 0.00000 0.00042 1.84974 A17 1.88894 -0.00003 -0.00135 0.00135 -0.00021 1.88873 A18 1.91596 -0.00004 -0.00183 0.00045 -0.00150 1.91445 A19 1.92909 0.00002 -0.00322 0.00226 -0.00110 1.92799 A20 1.90893 -0.00005 0.00187 -0.00096 0.00102 1.90994 A21 1.96257 0.00010 0.00302 -0.00198 0.00110 1.96367 A22 1.87763 0.00001 0.00026 -0.00071 -0.00044 1.87719 A23 1.88760 -0.00004 -0.00031 0.00044 0.00012 1.88772 A24 1.89579 -0.00004 -0.00174 0.00099 -0.00077 1.89502 A25 2.03688 -0.00023 0.00130 -0.00216 -0.00092 2.03596 A26 1.80447 0.00017 0.00037 -0.00011 0.00061 1.80508 A27 1.75011 0.00022 -0.00023 0.00220 0.00185 1.75196 A28 2.13473 0.00005 0.00988 -0.00645 0.00345 2.13819 A29 1.86835 -0.00013 -0.01238 0.00701 -0.00528 1.86308 A30 1.82118 -0.00004 -0.00146 0.00165 0.00007 1.82125 A31 1.66794 0.00026 -0.00246 0.00605 0.00468 1.67263 A32 1.49212 -0.00020 0.00510 -0.00260 0.00243 1.49455 A33 3.02576 0.00001 -0.00429 0.00146 -0.00067 3.02509 A34 2.98963 -0.00028 -0.02644 0.01289 -0.01377 2.97587 A35 1.58939 -0.00026 0.00252 -0.00694 -0.00424 1.58514 A36 1.53578 0.00021 -0.00053 0.00110 -0.00193 1.53385 A37 2.13529 0.00078 0.00216 0.00318 0.00533 2.14062 A38 2.05902 -0.00070 -0.00164 -0.00311 -0.00476 2.05426 A39 2.08646 -0.00009 -0.00031 0.00000 -0.00031 2.08616 A40 2.09527 0.00000 0.00021 -0.00054 -0.00033 2.09494 A41 2.09436 0.00003 -0.00038 0.00042 0.00004 2.09440 A42 2.09343 -0.00003 0.00020 0.00012 0.00031 2.09374 A43 2.09891 0.00008 0.00017 0.00036 0.00052 2.09943 A44 2.08099 -0.00009 -0.00010 -0.00043 -0.00053 2.08047 A45 2.10310 0.00001 -0.00014 0.00005 -0.00009 2.10301 A46 2.09729 0.00009 0.00028 0.00049 0.00077 2.09806 A47 2.08989 -0.00005 -0.00032 -0.00014 -0.00045 2.08943 A48 2.09601 -0.00004 0.00004 -0.00035 -0.00031 2.09570 A49 2.09422 -0.00004 -0.00008 -0.00043 -0.00051 2.09371 A50 2.09046 0.00001 0.00011 0.00015 0.00026 2.09072 A51 2.09843 0.00003 -0.00006 0.00029 0.00023 2.09866 A52 2.09417 -0.00004 -0.00027 0.00012 -0.00015 2.09403 A53 2.09440 -0.00000 0.00009 -0.00035 -0.00026 2.09414 A54 2.09460 0.00005 0.00017 0.00023 0.00041 2.09500 A55 2.09977 0.00028 0.00281 -0.00041 0.00241 2.10217 A56 2.09856 -0.00014 -0.00260 0.00083 -0.00177 2.09679 A57 2.08099 -0.00013 -0.00044 -0.00029 -0.00072 2.08027 A58 2.10148 0.00002 0.00014 0.00010 0.00024 2.10171 A59 2.10295 0.00006 0.00056 0.00023 0.00080 2.10375 A60 2.07872 -0.00008 -0.00069 -0.00034 -0.00102 2.07770 A61 2.09635 0.00006 0.00019 0.00012 0.00030 2.09665 A62 2.09761 0.00004 0.00025 -0.00011 0.00014 2.09774 A63 2.08915 -0.00010 -0.00045 0.00001 -0.00044 2.08871 A64 2.09543 0.00004 0.00013 0.00005 0.00017 2.09560 A65 2.08890 -0.00001 -0.00026 0.00018 -0.00007 2.08883 A66 2.09886 -0.00003 0.00013 -0.00023 -0.00010 2.09876 A67 2.10129 0.00003 0.00013 0.00003 0.00016 2.10145 A68 2.08157 -0.00002 -0.00004 -0.00016 -0.00020 2.08137 A69 2.10015 -0.00001 -0.00007 0.00013 0.00007 2.10021 A70 2.09066 -0.00001 -0.00010 -0.00002 -0.00012 2.09054 A71 2.09540 0.00001 0.00030 -0.00009 0.00022 2.09562 A72 2.09710 -0.00001 -0.00020 0.00010 -0.00010 2.09700 A73 2.12732 0.00015 0.00222 -0.00177 0.00045 2.12777 A74 2.07523 -0.00009 -0.00217 0.00180 -0.00037 2.07485 A75 2.07957 -0.00006 0.00005 -0.00006 -0.00001 2.07956 A76 2.10202 -0.00001 -0.00041 0.00023 -0.00018 2.10184 A77 2.10534 0.00005 0.00054 -0.00060 -0.00006 2.10527 A78 2.07583 -0.00004 -0.00013 0.00038 0.00024 2.07607 A79 2.09693 0.00007 0.00038 -0.00012 0.00026 2.09719 A80 2.08963 -0.00007 -0.00025 0.00015 -0.00011 2.08952 A81 2.09650 -0.00000 -0.00010 -0.00001 -0.00011 2.09639 A82 2.09613 0.00003 0.00025 -0.00014 0.00011 2.09624 A83 2.08852 -0.00002 -0.00025 0.00007 -0.00018 2.08835 A84 2.09853 -0.00000 0.00000 0.00006 0.00007 2.09859 A85 2.10137 -0.00001 -0.00037 0.00015 -0.00022 2.10115 A86 2.08476 0.00002 0.00023 0.00009 0.00032 2.08508 A87 2.09702 -0.00001 0.00013 -0.00023 -0.00011 2.09692 A88 2.09030 -0.00001 0.00009 -0.00005 0.00004 2.09034 A89 2.09569 0.00003 0.00015 -0.00003 0.00012 2.09581 A90 2.09719 -0.00001 -0.00024 0.00008 -0.00016 2.09703 A91 2.12088 0.00072 0.00304 0.00169 0.00474 2.12562 A92 2.07722 -0.00068 -0.00176 -0.00155 -0.00331 2.07391 A93 2.08348 -0.00005 -0.00149 -0.00011 -0.00160 2.08188 A94 2.09894 -0.00006 0.00036 -0.00015 0.00021 2.09915 A95 2.08962 0.00011 0.00083 0.00088 0.00171 2.09133 A96 2.09448 -0.00005 -0.00116 -0.00074 -0.00189 2.09259 A97 2.09893 0.00014 0.00128 0.00021 0.00149 2.10041 A98 2.08375 -0.00017 0.00048 -0.00100 -0.00052 2.08322 A99 2.10045 0.00002 -0.00175 0.00078 -0.00098 2.09947 A100 2.09556 0.00007 0.00077 0.00010 0.00087 2.09644 A101 2.09170 -0.00004 -0.00065 0.00009 -0.00056 2.09115 A102 2.09591 -0.00003 -0.00012 -0.00019 -0.00032 2.09560 A103 2.09525 -0.00006 -0.00014 -0.00011 -0.00025 2.09500 A104 2.08977 -0.00002 -0.00104 0.00046 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0.00003 -0.00066 -0.00063 -0.00017 D177 0.00190 0.00001 -0.00041 0.00133 0.00093 0.00282 D178 -3.13358 0.00002 0.00048 0.00067 0.00115 -3.13243 D179 3.13180 -0.00001 0.00114 0.00072 0.00186 3.13366 D180 -0.00368 0.00001 0.00202 0.00006 0.00208 -0.00159 D181 -3.09559 -0.00006 0.00524 -0.00704 -0.00196 -3.09755 D182 0.03041 -0.00004 0.00513 -0.00938 -0.00438 0.02603 D183 0.03246 -0.00004 -0.00475 0.00069 -0.00405 0.02841 D184 -3.12472 -0.00002 -0.00486 -0.00165 -0.00647 -3.13119 D185 3.10477 0.00002 -0.00749 0.00602 -0.00164 3.10313 D186 -0.03095 0.00005 -0.00667 0.00585 -0.00096 -0.03192 D187 -0.02418 -0.00001 0.00127 -0.00113 0.00016 -0.02402 D188 3.12328 0.00003 0.00209 -0.00130 0.00084 3.12412 D189 -0.01480 0.00006 0.00466 0.00007 0.00470 -0.01010 D190 3.12890 0.00003 0.00195 -0.00066 0.00129 3.13019 D191 -3.14101 0.00004 0.00478 0.00235 0.00707 -3.13394 D192 0.00269 0.00001 0.00207 0.00162 0.00366 0.00635 D193 -0.00193 0.00003 0.00232 0.00084 0.00313 0.00120 D194 -3.13797 0.00002 0.00120 0.00021 0.00141 -3.13657 D195 3.13385 -0.00000 0.00150 0.00101 0.00244 3.13630 D196 -0.00219 -0.00001 0.00037 0.00038 0.00072 -0.00147 D197 -0.01171 -0.00003 -0.00099 -0.00037 -0.00135 -0.01306 D198 3.14113 -0.00004 -0.00300 0.00041 -0.00258 3.13856 D199 3.12776 0.00000 0.00174 0.00036 0.00209 3.12984 D200 -0.00258 -0.00000 -0.00027 0.00114 0.00085 -0.00172 D201 0.01998 -0.00001 -0.00247 -0.00007 -0.00253 0.01745 D202 -3.13287 -0.00001 -0.00046 -0.00085 -0.00129 -3.13416 D203 -3.12718 -0.00001 -0.00134 0.00056 -0.00080 -3.12798 D204 0.00315 -0.00000 0.00067 -0.00022 0.00044 0.00359 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.147600 0.001800 NO RMS Displacement 0.026770 0.001200 NO Predicted change in Energy=-1.529428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.439586 -0.048216 -1.170926 2 6 0 -0.758743 0.164764 -2.895544 3 1 0 -0.689233 -0.849033 -3.303186 4 1 0 -1.529700 0.682632 -3.475035 5 6 0 0.600021 0.863639 -3.051834 6 1 0 0.722755 1.113327 -4.111905 7 1 0 0.621872 1.817094 -2.512889 8 6 0 1.794039 -0.002102 -2.620926 9 1 0 2.719377 0.370931 -3.070953 10 1 0 1.645844 -1.028241 -2.973017 11 15 0 2.019551 -0.035778 -0.776731 12 46 0 0.043807 -0.371988 0.543445 13 6 0 -2.533620 -1.487907 -1.438285 14 6 0 -3.802179 -1.374968 -2.020657 15 6 0 -2.030866 -2.757140 -1.117592 16 6 0 -4.561558 -2.518925 -2.267249 17 1 0 -4.200963 -0.396389 -2.266750 18 6 0 -2.788660 -3.898522 -1.373221 19 1 0 -1.054532 -2.837330 -0.646302 20 6 0 -4.056880 -3.779868 -1.945161 21 1 0 -5.548423 -2.424704 -2.710267 22 1 0 -2.395190 -4.876469 -1.113649 23 1 0 -4.652516 -4.667570 -2.135338 24 6 0 -2.542292 1.390434 -0.951906 25 6 0 -2.217577 2.628728 -1.525392 26 6 0 -3.663440 1.297708 -0.112384 27 6 0 -3.006564 3.751302 -1.275489 28 1 0 -1.346637 2.728888 -2.163613 29 6 0 -4.453443 2.420181 0.125787 30 1 0 -3.911690 0.356276 0.363236 31 6 0 -4.128420 3.648141 -0.452172 32 1 0 -2.744108 4.703947 -1.725565 33 1 0 -5.314806 2.333324 0.780370 34 1 0 -4.742565 4.522154 -0.257411 35 6 0 3.530838 -1.034793 -0.552787 36 6 0 3.909222 -2.022691 -1.472674 37 6 0 4.304098 -0.845392 0.604793 38 6 0 5.044784 -2.801399 -1.246264 39 1 0 3.326325 -2.193305 -2.371046 40 6 0 5.438630 -1.623026 0.823396 41 1 0 4.007091 -0.101302 1.332820 42 6 0 5.812654 -2.601642 -0.099490 43 1 0 5.328126 -3.561030 -1.968723 44 1 0 6.027357 -1.467861 1.722223 45 1 0 6.696694 -3.207334 0.075919 46 6 0 2.566522 1.688617 -0.479285 47 6 0 3.839474 2.136293 -0.861596 48 6 0 1.657442 2.599773 0.075991 49 6 0 4.195250 3.472615 -0.689337 50 1 0 4.555522 1.435165 -1.279288 51 6 0 2.013067 3.938954 0.240241 52 1 0 0.677809 2.250816 0.388939 53 6 0 3.281801 4.376128 -0.140325 54 1 0 5.185525 3.809609 -0.981006 55 1 0 1.301814 4.635133 0.674195 56 1 0 3.562353 5.416428 -0.004956 57 6 0 -1.596532 -0.336059 1.761631 58 6 0 -2.472837 -1.409751 1.938444 59 6 0 -1.851423 0.860686 2.442310 60 6 0 -3.603330 -1.280015 2.753833 61 1 0 -2.295690 -2.351812 1.431984 62 6 0 -2.975082 0.991294 3.260216 63 1 0 -1.174454 1.702712 2.332268 64 6 0 -3.862403 -0.076775 3.411073 65 1 0 -4.279976 -2.122843 2.871354 66 1 0 -3.158467 1.929958 3.776801 67 1 0 -4.741107 0.025314 4.041735 68 35 0 1.434144 -0.789908 2.583045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142791 0.0688647 0.0640440 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5586.7291989045 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5586.5068456045 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25039 LenP2D= 76464. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.78D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002759 -0.001053 -0.001905 Ang= 0.40 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36150613 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25039 LenP2D= 76464. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000035138 0.000218294 -0.000169289 2 6 0.000086077 -0.000132759 -0.000016162 3 1 0.000023535 -0.000022372 -0.000002847 4 1 -0.000024147 0.000011027 0.000087953 5 6 0.000000752 0.000050687 -0.000168262 6 1 -0.000006393 -0.000007883 -0.000010691 7 1 -0.000031460 0.000067331 -0.000063562 8 6 0.000024029 0.000180106 0.000108503 9 1 0.000028801 -0.000046538 0.000021912 10 1 0.000067962 0.000013581 -0.000036711 11 15 -0.000257841 -0.000521909 -0.000270005 12 46 0.000169914 0.000419074 0.000971617 13 6 -0.000122707 -0.000054579 0.000043374 14 6 -0.000063574 -0.000027392 0.000034672 15 6 0.000046531 0.000013461 0.000044274 16 6 0.000038251 0.000057495 0.000037432 17 1 0.000037743 0.000018480 -0.000010067 18 6 -0.000032783 0.000073575 0.000015318 19 1 -0.000065811 0.000014912 -0.000052585 20 6 0.000049019 -0.000005355 0.000007813 21 1 0.000010565 0.000014191 -0.000001153 22 1 -0.000004599 0.000003238 -0.000005258 23 1 -0.000006136 -0.000002290 -0.000011447 24 6 -0.000117492 -0.000013967 0.000037858 25 6 0.000105422 -0.000110181 0.000045286 26 6 -0.000036256 0.000013560 0.000085320 27 6 0.000095601 -0.000023063 -0.000039190 28 1 -0.000078581 -0.000000048 0.000026445 29 6 -0.000060216 -0.000111515 -0.000055846 30 1 0.000036572 -0.000011072 -0.000054088 31 6 -0.000040313 0.000072610 -0.000002796 32 1 -0.000011521 0.000006567 0.000002982 33 1 -0.000007361 -0.000004439 0.000016575 34 1 -0.000004172 0.000003352 0.000014612 35 6 -0.000079141 0.000210079 -0.000175234 36 6 -0.000022339 -0.000089662 -0.000072107 37 6 -0.000048223 -0.000053870 0.000077842 38 6 0.000069053 0.000006292 0.000004348 39 1 0.000001795 -0.000029953 0.000038280 40 6 -0.000011719 -0.000053313 0.000030301 41 1 0.000058982 -0.000008958 -0.000070264 42 6 -0.000030251 -0.000015408 -0.000028755 43 1 -0.000005977 0.000002847 -0.000006238 44 1 0.000007563 0.000000779 -0.000004260 45 1 0.000012066 0.000004883 -0.000007751 46 6 -0.000216186 0.000193688 0.000170648 47 6 0.000026778 -0.000069194 0.000059528 48 6 -0.000029552 0.000058116 -0.000038163 49 6 0.000010368 0.000038496 -0.000063342 50 1 0.000144346 -0.000072678 -0.000023720 51 6 0.000109525 -0.000020548 -0.000017240 52 1 0.000156786 -0.000113714 0.000023334 53 6 -0.000064160 0.000001301 0.000020099 54 1 -0.000017451 -0.000014832 0.000001396 55 1 -0.000019563 -0.000018135 -0.000031839 56 1 0.000012562 -0.000002079 -0.000002038 57 6 -0.000077942 -0.000587127 -0.000027455 58 6 0.000118846 -0.000009912 -0.000035054 59 6 0.000217178 0.000170779 -0.000139222 60 6 -0.000013170 0.000077638 0.000064439 61 1 -0.000071630 -0.000020718 -0.000127831 62 6 -0.000060145 -0.000035653 0.000044770 63 1 0.000089635 -0.000012492 -0.000117558 64 6 -0.000024708 0.000086656 0.000003034 65 1 -0.000020829 -0.000012706 -0.000042950 66 1 0.000040030 0.000002983 -0.000022459 67 1 -0.000007058 -0.000006379 0.000000546 68 35 -0.000140018 0.000236616 -0.000117072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971617 RMS 0.000119107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429397 RMS 0.000069085 Search for a local minimum. Step number 30 out of a maximum of 408 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 26 27 28 29 30 DE= -2.65D-05 DEPred=-1.53D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 4.8897D-01 4.2495D-01 Trust test= 1.73D+00 RLast= 1.42D-01 DXMaxT set to 4.25D-01 ITU= 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00231 0.00321 0.00356 0.00471 Eigenvalues --- 0.00657 0.00674 0.01082 0.01231 0.01426 Eigenvalues --- 0.01502 0.01584 0.01640 0.01745 0.01873 Eigenvalues --- 0.01926 0.02014 0.02043 0.02055 0.02060 Eigenvalues --- 0.02072 0.02083 0.02090 0.02096 0.02098 Eigenvalues --- 0.02101 0.02106 0.02107 0.02115 0.02121 Eigenvalues --- 0.02123 0.02127 0.02128 0.02135 0.02136 Eigenvalues --- 0.02137 0.02140 0.02142 0.02144 0.02144 Eigenvalues --- 0.02148 0.02149 0.02151 0.02162 0.02163 Eigenvalues --- 0.02167 0.02176 0.02181 0.02184 0.02199 Eigenvalues --- 0.02213 0.02238 0.02349 0.02403 0.02629 Eigenvalues --- 0.02776 0.03034 0.03669 0.04021 0.04369 Eigenvalues --- 0.04636 0.04757 0.05379 0.05890 0.06144 Eigenvalues --- 0.07147 0.07325 0.07727 0.08294 0.08526 Eigenvalues --- 0.08722 0.09200 0.09846 0.10085 0.11394 Eigenvalues --- 0.12436 0.13016 0.13856 0.14453 0.14874 Eigenvalues --- 0.15744 0.15936 0.15959 0.15968 0.15992 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16008 0.16013 0.16025 0.16034 Eigenvalues --- 0.16051 0.16058 0.16109 0.16298 0.16669 Eigenvalues --- 0.16726 0.17909 0.19830 0.20032 0.21561 Eigenvalues --- 0.21763 0.21958 0.21972 0.22001 0.22004 Eigenvalues --- 0.22015 0.22022 0.22048 0.22066 0.22084 Eigenvalues --- 0.22111 0.22735 0.22837 0.23451 0.23510 Eigenvalues --- 0.23638 0.23697 0.23991 0.24318 0.24628 Eigenvalues --- 0.26131 0.26983 0.27650 0.28574 0.31580 Eigenvalues --- 0.32459 0.33679 0.33946 0.34055 0.34198 Eigenvalues --- 0.34238 0.34533 0.34783 0.34852 0.35016 Eigenvalues --- 0.35042 0.35075 0.35095 0.35127 0.35185 Eigenvalues --- 0.35202 0.35244 0.35266 0.35268 0.35279 Eigenvalues --- 0.35289 0.35362 0.35418 0.35467 0.35484 Eigenvalues --- 0.35533 0.35805 0.35902 0.36183 0.36233 Eigenvalues --- 0.36388 0.37534 0.40684 0.41014 0.41481 Eigenvalues --- 0.41629 0.41719 0.41821 0.41881 0.42016 Eigenvalues --- 0.42143 0.42758 0.43362 0.44979 0.45042 Eigenvalues --- 0.45136 0.45321 0.45525 0.45616 0.45733 Eigenvalues --- 0.45751 0.45879 0.46079 0.46193 0.46269 Eigenvalues --- 0.46304 0.46361 0.46444 0.46544 0.46613 Eigenvalues --- 0.46774 0.46921 0.50857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.03799840D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38408 0.36832 0.31169 -2.00000 1.53471 RFO-DIIS coefs: 0.40120 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05400845 RMS(Int)= 0.00033139 Iteration 2 RMS(Cart)= 0.00088328 RMS(Int)= 0.00014281 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00014281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52687 -0.00012 -0.00015 -0.00021 -0.00028 3.52658 R2 4.32758 -0.00014 0.00015 -0.00075 -0.00068 4.32690 R3 3.45417 -0.00011 0.00011 -0.00073 -0.00062 3.45355 R4 3.45031 -0.00021 -0.00033 -0.00000 -0.00034 3.44998 R5 2.06905 0.00002 0.00013 -0.00027 -0.00014 2.06891 R6 2.06869 0.00002 0.00009 -0.00025 -0.00016 2.06853 R7 2.90249 0.00008 -0.00041 0.00084 0.00045 2.90294 R8 2.07109 -0.00001 0.00010 -0.00023 -0.00013 2.07096 R9 2.07011 0.00010 -0.00017 0.00051 0.00034 2.07044 R10 2.90359 0.00002 -0.00032 -0.00010 -0.00019 2.90340 R11 2.06830 -0.00004 -0.00007 -0.00003 -0.00010 2.06820 R12 2.06913 -0.00001 0.00021 -0.00047 -0.00026 2.06887 R13 3.51156 0.00011 0.00001 0.00047 0.00045 3.51200 R14 4.53513 -0.00020 0.00101 -0.00324 -0.00235 4.53278 R15 3.44955 0.00002 -0.00039 0.00092 0.00054 3.45009 R16 3.46454 -0.00012 0.00098 -0.00279 -0.00181 3.46273 R17 3.86170 0.00043 0.00095 -0.00047 0.00047 3.86217 R18 4.73099 0.00003 -0.00177 0.00404 0.00226 4.73325 R19 2.64640 0.00003 0.00006 -0.00003 0.00003 2.64643 R20 2.65004 -0.00010 -0.00052 0.00085 0.00034 2.65038 R21 2.63622 -0.00003 -0.00009 0.00008 -0.00001 2.63622 R22 2.05034 0.00003 -0.00003 0.00014 0.00010 2.05044 R23 2.63368 -0.00001 0.00010 -0.00020 -0.00010 2.63358 R24 2.05431 0.00007 0.00002 0.00002 0.00004 2.05435 R25 2.63779 0.00000 0.00009 -0.00014 -0.00004 2.63775 R26 2.05194 0.00001 0.00005 -0.00005 -0.00000 2.05194 R27 2.63857 0.00007 -0.00011 0.00020 0.00008 2.63866 R28 2.05153 -0.00000 0.00001 -0.00001 -0.00001 2.05152 R29 2.05187 -0.00001 -0.00005 0.00006 0.00002 2.05188 R30 2.65081 -0.00011 -0.00013 0.00009 -0.00004 2.65077 R31 2.65260 -0.00003 -0.00007 -0.00007 -0.00014 2.65246 R32 2.63556 0.00004 0.00001 -0.00005 -0.00004 2.63552 R33 2.04919 0.00008 0.00002 0.00024 0.00026 2.04945 R34 2.63261 -0.00006 0.00001 -0.00009 -0.00007 2.63254 R35 2.04766 0.00003 0.00014 -0.00027 -0.00013 2.04753 R36 2.63687 -0.00005 -0.00000 0.00005 0.00005 2.63691 R37 2.05188 0.00001 0.00002 -0.00003 -0.00001 2.05188 R38 2.63721 0.00005 0.00009 -0.00019 -0.00010 2.63710 R39 2.05100 -0.00001 -0.00003 0.00004 0.00001 2.05101 R40 2.05190 -0.00001 -0.00005 0.00006 0.00001 2.05191 R41 2.64920 0.00004 0.00009 -0.00000 0.00009 2.64929 R42 2.65491 0.00001 0.00001 0.00005 0.00006 2.65497 R43 2.63693 -0.00005 -0.00002 -0.00003 -0.00006 2.63687 R44 2.04924 0.00003 0.00008 -0.00015 -0.00007 2.04917 R45 2.63186 0.00005 0.00002 0.00001 0.00003 2.63189 R46 2.04572 0.00006 0.00029 -0.00043 -0.00014 2.04558 R47 2.63521 -0.00000 0.00004 -0.00008 -0.00005 2.63517 R48 2.05213 -0.00000 -0.00004 0.00006 0.00002 2.05215 R49 2.63839 -0.00003 -0.00010 0.00013 0.00003 2.63842 R50 2.05152 -0.00001 -0.00003 0.00005 0.00001 2.05153 R51 2.05204 -0.00001 -0.00008 0.00009 0.00002 2.05205 R52 2.65032 -0.00025 -0.00023 0.00001 -0.00022 2.65010 R53 2.64896 0.00000 0.00014 -0.00029 -0.00015 2.64881 R54 2.63345 0.00004 0.00010 -0.00012 -0.00003 2.63342 R55 2.05170 -0.00005 0.00006 -0.00016 -0.00010 2.05160 R56 2.63673 -0.00003 0.00007 -0.00022 -0.00015 2.63658 R57 2.05224 0.00017 0.00013 0.00010 0.00023 2.05247 R58 2.64031 0.00005 0.00011 -0.00014 -0.00003 2.64028 R59 2.05214 0.00001 0.00006 -0.00007 -0.00001 2.05213 R60 2.63590 0.00011 0.00023 -0.00016 0.00006 2.63597 R61 2.05178 -0.00000 0.00003 -0.00004 -0.00001 2.05176 R62 2.05212 -0.00001 -0.00001 0.00000 -0.00000 2.05212 R63 2.64020 0.00002 -0.00016 0.00031 0.00015 2.64035 R64 2.64595 0.00036 0.00058 -0.00085 -0.00028 2.64567 R65 2.64542 -0.00002 -0.00033 0.00054 0.00021 2.64563 R66 2.04873 -0.00008 -0.00031 0.00069 0.00038 2.04910 R67 2.63794 -0.00009 -0.00021 0.00021 0.00000 2.63794 R68 2.05225 -0.00006 -0.00006 -0.00002 -0.00008 2.05217 R69 2.63674 -0.00003 0.00009 -0.00016 -0.00007 2.63667 R70 2.05453 -0.00001 -0.00013 0.00017 0.00004 2.05457 R71 2.63945 -0.00014 -0.00026 0.00028 0.00002 2.63947 R72 2.05414 0.00002 0.00005 -0.00006 -0.00001 2.05414 R73 2.05301 -0.00001 -0.00007 0.00012 0.00005 2.05306 A1 2.06190 0.00003 0.00254 -0.00569 -0.00314 2.05877 A2 1.74474 -0.00014 -0.00302 0.00748 0.00434 1.74908 A3 1.81445 0.00013 0.00166 -0.00407 -0.00230 1.81215 A4 1.96692 0.00017 0.00308 -0.00565 -0.00251 1.96441 A5 1.99633 -0.00021 -0.00348 0.00668 0.00314 1.99948 A6 1.85113 0.00002 -0.00105 0.00193 0.00087 1.85200 A7 1.83541 -0.00001 -0.00193 0.00458 0.00260 1.83801 A8 1.86109 0.00008 -0.00024 0.00166 0.00127 1.86236 A9 2.05859 -0.00005 0.00298 -0.00866 -0.00536 2.05323 A10 1.86048 -0.00002 0.00004 -0.00005 0.00004 1.86052 A11 1.90421 0.00005 -0.00048 0.00153 0.00089 1.90510 A12 1.93254 -0.00004 -0.00066 0.00171 0.00103 1.93357 A13 1.87670 -0.00002 -0.00096 0.00263 0.00158 1.87828 A14 1.94295 0.00007 0.00072 -0.00090 -0.00030 1.94265 A15 1.98509 -0.00006 0.00105 -0.00429 -0.00289 1.98220 A16 1.84974 -0.00001 -0.00025 0.00063 0.00044 1.85019 A17 1.88873 -0.00000 -0.00089 0.00219 0.00116 1.88989 A18 1.91445 0.00002 0.00014 0.00024 0.00031 1.91477 A19 1.92799 0.00003 -0.00119 0.00334 0.00205 1.93003 A20 1.90994 -0.00004 0.00030 -0.00141 -0.00102 1.90892 A21 1.96367 -0.00000 0.00128 -0.00367 -0.00236 1.96131 A22 1.87719 0.00001 0.00050 -0.00083 -0.00032 1.87686 A23 1.88772 -0.00002 -0.00002 0.00063 0.00061 1.88832 A24 1.89502 0.00003 -0.00090 0.00205 0.00113 1.89615 A25 2.03596 -0.00006 0.00122 -0.00328 -0.00202 2.03394 A26 1.80508 0.00020 0.00019 0.00070 0.00112 1.80619 A27 1.75196 -0.00008 -0.00149 0.00281 0.00120 1.75316 A28 2.13819 -0.00012 0.00392 -0.00812 -0.00420 2.13398 A29 1.86308 0.00002 -0.00438 0.00781 0.00347 1.86655 A30 1.82125 0.00005 -0.00100 0.00294 0.00188 1.82313 A31 1.67263 0.00006 -0.00495 0.00940 0.00520 1.67783 A32 1.49455 -0.00009 0.00160 -0.00329 -0.00207 1.49248 A33 3.02509 0.00017 -0.00361 0.00390 0.00185 3.02694 A34 2.97587 0.00019 -0.00810 0.01983 0.01162 2.98749 A35 1.58514 -0.00023 0.00480 -0.01173 -0.00677 1.57837 A36 1.53385 0.00025 0.00142 0.00154 0.00150 1.53535 A37 2.14062 -0.00015 -0.00208 0.00365 0.00157 2.14219 A38 2.05426 0.00011 0.00192 -0.00326 -0.00134 2.05291 A39 2.08616 0.00004 0.00002 -0.00011 -0.00009 2.08607 A40 2.09494 0.00005 0.00031 -0.00039 -0.00008 2.09486 A41 2.09440 0.00000 -0.00015 0.00028 0.00013 2.09452 A42 2.09374 -0.00005 -0.00017 0.00012 -0.00005 2.09369 A43 2.09943 -0.00006 -0.00025 0.00037 0.00013 2.09956 A44 2.08047 -0.00002 0.00034 -0.00086 -0.00052 2.07995 A45 2.10301 0.00008 -0.00007 0.00043 0.00037 2.10338 A46 2.09806 -0.00007 -0.00033 0.00047 0.00014 2.09819 A47 2.08943 0.00002 0.00010 -0.00009 0.00001 2.08944 A48 2.09570 0.00005 0.00023 -0.00038 -0.00014 2.09555 A49 2.09371 0.00005 0.00032 -0.00044 -0.00012 2.09359 A50 2.09072 -0.00003 -0.00014 0.00017 0.00003 2.09075 A51 2.09866 -0.00002 -0.00019 0.00027 0.00008 2.09874 A52 2.09403 -0.00001 -0.00008 0.00011 0.00003 2.09406 A53 2.09414 0.00001 0.00024 -0.00046 -0.00022 2.09393 A54 2.09500 -0.00000 -0.00016 0.00034 0.00019 2.09519 A55 2.10217 0.00005 0.00017 -0.00077 -0.00060 2.10158 A56 2.09679 -0.00009 -0.00044 0.00116 0.00072 2.09751 A57 2.08027 0.00004 0.00014 -0.00017 -0.00003 2.08023 A58 2.10171 -0.00002 0.00000 -0.00011 -0.00010 2.10161 A59 2.10375 -0.00000 -0.00027 0.00044 0.00017 2.10392 A60 2.07770 0.00002 0.00027 -0.00033 -0.00007 2.07763 A61 2.09665 -0.00000 -0.00011 0.00027 0.00017 2.09682 A62 2.09774 0.00006 0.00007 -0.00003 0.00004 2.09779 A63 2.08871 -0.00006 0.00003 -0.00026 -0.00023 2.08849 A64 2.09560 0.00002 -0.00006 0.00018 0.00012 2.09572 A65 2.08883 -0.00002 -0.00011 0.00018 0.00007 2.08890 A66 2.09876 -0.00000 0.00017 -0.00036 -0.00019 2.09857 A67 2.10145 -0.00000 0.00001 -0.00010 -0.00008 2.10136 A68 2.08137 -0.00001 0.00004 -0.00006 -0.00002 2.08135 A69 2.10021 0.00001 -0.00005 0.00015 0.00010 2.10031 A70 2.09054 -0.00003 0.00002 -0.00008 -0.00006 2.09048 A71 2.09562 0.00000 0.00002 -0.00003 -0.00001 2.09561 A72 2.09700 0.00002 -0.00004 0.00011 0.00007 2.09707 A73 2.12777 -0.00005 0.00105 -0.00240 -0.00135 2.12642 A74 2.07485 0.00012 -0.00100 0.00245 0.00145 2.07630 A75 2.07956 -0.00007 -0.00005 -0.00016 -0.00021 2.07935 A76 2.10184 0.00005 -0.00008 0.00034 0.00026 2.10210 A77 2.10527 0.00002 0.00044 -0.00064 -0.00021 2.10507 A78 2.07607 -0.00007 -0.00036 0.00030 -0.00005 2.07602 A79 2.09719 0.00002 0.00009 -0.00013 -0.00004 2.09715 A80 2.08952 -0.00002 -0.00005 -0.00009 -0.00015 2.08937 A81 2.09639 0.00001 -0.00005 0.00024 0.00019 2.09658 A82 2.09624 0.00001 0.00008 -0.00017 -0.00009 2.09615 A83 2.08835 -0.00000 -0.00001 -0.00003 -0.00003 2.08831 A84 2.09859 -0.00000 -0.00007 0.00020 0.00012 2.09872 A85 2.10115 0.00002 -0.00006 0.00023 0.00017 2.10132 A86 2.08508 -0.00001 -0.00008 0.00009 0.00001 2.08509 A87 2.09692 -0.00001 0.00013 -0.00031 -0.00018 2.09674 A88 2.09034 -0.00002 0.00001 -0.00009 -0.00009 2.09025 A89 2.09581 0.00001 0.00002 0.00002 0.00004 2.09585 A90 2.09703 0.00001 -0.00003 0.00007 0.00004 2.09708 A91 2.12562 0.00000 -0.00128 0.00311 0.00183 2.12745 A92 2.07391 -0.00018 0.00107 -0.00314 -0.00207 2.07184 A93 2.08188 0.00018 0.00021 0.00017 0.00039 2.08227 A94 2.09915 -0.00006 0.00002 -0.00033 -0.00031 2.09884 A95 2.09133 -0.00013 -0.00078 0.00109 0.00032 2.09165 A96 2.09259 0.00019 0.00076 -0.00078 -0.00001 2.09257 A97 2.10041 -0.00006 -0.00019 0.00011 -0.00008 2.10033 A98 2.08322 -0.00006 0.00061 -0.00174 -0.00112 2.08210 A99 2.09947 0.00012 -0.00042 0.00160 0.00119 2.10066 A100 2.09644 -0.00003 -0.00010 0.00014 0.00005 2.09648 A101 2.09115 -0.00000 -0.00002 -0.00001 -0.00003 2.09112 A102 2.09560 0.00003 0.00011 -0.00013 -0.00002 2.09558 A103 2.09500 -0.00006 0.00001 -0.00018 -0.00017 2.09483 A104 2.08920 0.00004 -0.00025 0.00065 0.00040 2.08960 A105 2.09894 0.00002 0.00025 -0.00048 -0.00024 2.09870 A106 2.09346 0.00003 0.00004 0.00008 0.00013 2.09359 A107 2.09390 -0.00001 0.00004 -0.00015 -0.00011 2.09378 A108 2.09581 -0.00002 -0.00008 0.00006 -0.00002 2.09580 A109 2.17171 0.00006 0.00279 -0.00719 -0.00437 2.16734 A110 2.03863 0.00015 -0.00259 0.00688 0.00432 2.04295 A111 2.07275 -0.00021 -0.00035 0.00043 0.00010 2.07285 A112 2.10482 0.00005 0.00002 -0.00002 0.00000 2.10482 A113 2.10154 -0.00004 -0.00041 0.00075 0.00034 2.10188 A114 2.07668 -0.00001 0.00040 -0.00074 -0.00033 2.07635 A115 2.10754 0.00008 0.00025 -0.00030 -0.00005 2.10749 A116 2.09435 0.00010 0.00011 0.00027 0.00038 2.09473 A117 2.08128 -0.00018 -0.00036 0.00003 -0.00033 2.08095 A118 2.09928 0.00007 0.00025 -0.00039 -0.00014 2.09914 A119 2.08715 -0.00001 0.00003 -0.00003 -0.00000 2.08715 A120 2.09675 -0.00006 -0.00028 0.00042 0.00015 2.09690 A121 2.09799 0.00001 -0.00011 0.00019 0.00008 2.09806 A122 2.08868 0.00003 0.00004 0.00004 0.00009 2.08877 A123 2.09651 -0.00004 0.00007 -0.00023 -0.00016 2.09634 A124 2.08357 -0.00000 -0.00009 0.00015 0.00006 2.08364 A125 2.09977 0.00000 -0.00008 0.00015 0.00007 2.09984 A126 2.09979 -0.00000 0.00017 -0.00029 -0.00013 2.09966 D1 1.55123 0.00009 -0.00813 0.02012 0.01202 1.56325 D2 -2.76072 0.00009 -0.00901 0.02277 0.01375 -2.74698 D3 -0.57534 0.00006 -0.00788 0.02011 0.01228 -0.56306 D4 -0.58791 -0.00005 -0.01118 0.02479 0.01368 -0.57423 D5 1.38332 -0.00004 -0.01207 0.02744 0.01541 1.39873 D6 -2.71448 -0.00007 -0.01093 0.02478 0.01394 -2.70054 D7 -2.49835 -0.00006 -0.00950 0.02141 0.01198 -2.48637 D8 -0.52711 -0.00005 -0.01039 0.02406 0.01370 -0.51341 D9 1.65827 -0.00008 -0.00925 0.02140 0.01223 1.67050 D10 0.10312 -0.00010 0.01728 -0.04398 -0.02643 0.07669 D11 3.08032 0.00008 0.00870 -0.02296 -0.01410 3.06622 D12 -2.96350 -0.00004 0.09527 -0.22465 -0.12919 -3.09270 D13 2.12552 -0.00013 0.01754 -0.04254 -0.02486 2.10066 D14 -1.18047 0.00006 0.00896 -0.02153 -0.01253 -1.19300 D15 -0.94111 -0.00006 0.09553 -0.22322 -0.12762 -1.06873 D16 -2.04140 -0.00012 0.01588 -0.03928 -0.02327 -2.06467 D17 0.93579 0.00006 0.00730 -0.01827 -0.01093 0.92486 D18 1.17516 -0.00006 0.09387 -0.21996 -0.12603 1.04913 D19 -1.38107 -0.00001 0.00003 0.00552 0.00551 -1.37556 D20 1.68962 -0.00003 -0.00221 0.01006 0.00781 1.69742 D21 2.69715 -0.00006 -0.00271 0.01050 0.00780 2.70495 D22 -0.51535 -0.00007 -0.00495 0.01504 0.01010 -0.50525 D23 0.50018 0.00008 0.00045 0.00435 0.00484 0.50501 D24 -2.71232 0.00007 -0.00179 0.00889 0.00713 -2.70519 D25 -0.61112 -0.00000 -0.00201 0.00220 0.00014 -0.61097 D26 2.62666 0.00004 -0.00046 -0.00050 -0.00101 2.62565 D27 1.66229 -0.00000 0.00020 -0.00379 -0.00358 1.65871 D28 -1.38312 0.00004 0.00174 -0.00648 -0.00473 -1.38785 D29 -2.44199 0.00010 0.00105 -0.00514 -0.00405 -2.44604 D30 0.79579 0.00014 0.00260 -0.00783 -0.00520 0.79059 D31 -2.90810 -0.00002 -0.01150 0.02690 0.01546 -2.89264 D32 -0.88922 -0.00001 -0.01197 0.02872 0.01675 -0.87246 D33 1.28416 0.00003 -0.01037 0.02499 0.01469 1.29885 D34 1.28407 -0.00001 -0.01063 0.02565 0.01504 1.29911 D35 -2.98024 -0.00000 -0.01109 0.02747 0.01634 -2.96390 D36 -0.80686 0.00004 -0.00950 0.02373 0.01428 -0.79258 D37 -0.75828 0.00001 -0.01002 0.02380 0.01385 -0.74443 D38 1.26060 0.00001 -0.01048 0.02562 0.01515 1.27575 D39 -2.84921 0.00006 -0.00888 0.02188 0.01309 -2.83612 D40 2.78642 -0.00007 0.00751 -0.01980 -0.01228 2.77414 D41 0.72288 -0.00007 0.00743 -0.01993 -0.01249 0.71039 D42 -1.38528 -0.00008 0.00751 -0.01914 -0.01167 -1.39695 D43 0.70232 -0.00001 0.00868 -0.02194 -0.01326 0.68905 D44 -1.36122 -0.00001 0.00860 -0.02207 -0.01347 -1.37469 D45 2.81380 -0.00001 0.00868 -0.02128 -0.01265 2.80115 D46 -1.30815 -0.00001 0.00938 -0.02403 -0.01460 -1.32275 D47 2.91150 -0.00000 0.00930 -0.02416 -0.01480 2.89670 D48 0.80334 -0.00001 0.00938 -0.02337 -0.01399 0.78935 D49 0.79485 -0.00002 0.01329 -0.03210 -0.01868 0.77617 D50 -3.08744 -0.00005 0.02042 -0.04603 -0.02541 -3.11284 D51 -1.20905 0.00003 0.01895 -0.04184 -0.02274 -1.23179 D52 2.92925 0.00000 0.01260 -0.02983 -0.01721 2.91204 D53 -0.95304 -0.00003 0.01974 -0.04375 -0.02393 -0.97697 D54 0.92535 0.00005 0.01827 -0.03957 -0.02126 0.90409 D55 -1.32185 0.00002 0.01270 -0.02937 -0.01666 -1.33851 D56 1.07905 -0.00002 0.01984 -0.04329 -0.02339 1.05566 D57 2.95743 0.00007 0.01837 -0.03911 -0.02071 2.93672 D58 -0.20921 0.00010 -0.02003 0.05007 0.02979 -0.17942 D59 -1.92731 0.00008 0.00325 -0.00633 -0.00289 -1.93020 D60 2.92367 0.00011 -0.03032 0.07131 0.04168 2.96535 D61 -2.45881 -0.00000 -0.02677 0.06233 0.03524 -2.42357 D62 2.10628 -0.00003 -0.00349 0.00592 0.00256 2.10883 D63 0.67407 0.00000 -0.03706 0.08356 0.04713 0.72120 D64 1.73151 -0.00001 -0.02407 0.05696 0.03250 1.76400 D65 0.01341 -0.00003 -0.00079 0.00055 -0.00019 0.01322 D66 -1.41879 -0.00000 -0.03437 0.07819 0.04438 -1.37441 D67 -0.49028 -0.00004 0.01543 -0.03615 -0.02075 -0.51102 D68 2.69985 0.00004 0.01534 -0.03330 -0.01799 2.68186 D69 1.85446 -0.00003 0.02159 -0.04812 -0.02656 1.82790 D70 -1.23860 0.00005 0.02150 -0.04528 -0.02380 -1.26240 D71 -2.31609 -0.00004 0.01729 -0.04034 -0.02300 -2.33909 D72 0.87404 0.00004 0.01720 -0.03749 -0.02024 0.85380 D73 -1.25321 -0.00011 0.00543 -0.01264 -0.00730 -1.26052 D74 1.82388 -0.00006 0.00574 -0.01013 -0.00448 1.81940 D75 2.89899 -0.00001 0.00642 -0.01345 -0.00702 2.89197 D76 -0.30711 0.00003 0.00673 -0.01094 -0.00420 -0.31130 D77 0.61230 0.00009 0.00489 -0.01019 -0.00522 0.60709 D78 -2.59379 0.00013 0.00520 -0.00768 -0.00239 -2.59618 D79 1.37522 0.00010 -0.00449 0.01204 0.00782 1.38304 D80 -1.75102 0.00013 0.00058 0.00250 0.00335 -1.74766 D81 3.10797 0.00012 -0.02775 0.06760 0.03995 -3.13526 D82 -0.01827 0.00015 -0.02267 0.05806 0.03548 0.01722 D83 -1.73879 0.00005 0.00648 -0.01168 -0.00557 -1.74436 D84 1.41816 0.00007 0.01155 -0.02122 -0.01004 1.40812 D85 3.07929 -0.00000 -0.00165 0.00343 0.00178 3.08106 D86 -0.07816 -0.00002 -0.00185 0.00345 0.00160 -0.07657 D87 0.00985 0.00001 0.00056 -0.00107 -0.00052 0.00933 D88 3.13558 -0.00001 0.00035 -0.00105 -0.00070 3.13489 D89 -3.07564 0.00001 0.00154 -0.00291 -0.00137 -3.07701 D90 0.09119 0.00002 0.00042 -0.00066 -0.00023 0.09095 D91 -0.00266 -0.00000 -0.00072 0.00164 0.00092 -0.00174 D92 -3.11901 0.00000 -0.00184 0.00390 0.00206 -3.11696 D93 -0.00904 -0.00000 0.00008 -0.00019 -0.00011 -0.00915 D94 3.13141 -0.00001 -0.00013 -0.00009 -0.00021 3.13119 D95 -3.13478 0.00001 0.00028 -0.00021 0.00007 -3.13471 D96 0.00567 0.00000 0.00007 -0.00011 -0.00004 0.00563 D97 -0.00538 -0.00000 0.00025 -0.00095 -0.00070 -0.00607 D98 -3.13219 0.00001 0.00029 -0.00025 0.00004 -3.13214 D99 3.11065 -0.00001 0.00140 -0.00326 -0.00186 3.10879 D100 -0.01616 -0.00000 0.00143 -0.00255 -0.00112 -0.01728 D101 0.00097 -0.00001 -0.00055 0.00089 0.00034 0.00131 D102 3.13772 -0.00001 -0.00027 0.00020 -0.00007 3.13765 D103 -3.13947 0.00000 -0.00034 0.00078 0.00044 -3.13903 D104 -0.00272 0.00000 -0.00007 0.00010 0.00003 -0.00269 D105 0.00624 0.00001 0.00038 -0.00031 0.00007 0.00630 D106 -3.13051 0.00001 0.00011 0.00037 0.00048 -3.13003 D107 3.13298 -0.00000 0.00034 -0.00102 -0.00068 3.13230 D108 -0.00377 0.00000 0.00007 -0.00034 -0.00027 -0.00404 D109 -3.05748 0.00006 0.00162 -0.00274 -0.00113 -3.05860 D110 0.07700 0.00003 0.00160 -0.00273 -0.00113 0.07586 D111 -0.01117 0.00001 0.00006 -0.00000 0.00005 -0.01111 D112 3.12331 -0.00002 0.00004 0.00001 0.00005 3.12335 D113 3.06595 -0.00007 -0.00197 0.00273 0.00075 3.06671 D114 -0.06240 -0.00002 -0.00176 0.00387 0.00211 -0.06029 D115 0.01934 -0.00003 -0.00045 0.00010 -0.00035 0.01899 D116 -3.10901 0.00002 -0.00024 0.00124 0.00100 -3.10801 D117 -0.00157 0.00002 0.00041 -0.00033 0.00008 -0.00150 D118 3.14150 -0.00001 0.00024 -0.00053 -0.00030 3.14121 D119 -3.13615 0.00004 0.00042 -0.00034 0.00008 -3.13607 D120 0.00693 0.00002 0.00026 -0.00055 -0.00029 0.00664 D121 -0.01489 0.00004 0.00039 0.00013 0.00052 -0.01436 D122 -3.13748 0.00002 0.00011 0.00045 0.00056 -3.13692 D123 3.11353 -0.00002 0.00018 -0.00100 -0.00082 3.11272 D124 -0.00906 -0.00003 -0.00010 -0.00068 -0.00078 -0.00984 D125 0.00624 -0.00001 -0.00047 0.00056 0.00009 0.00633 D126 3.14134 -0.00001 -0.00023 0.00000 -0.00023 3.14112 D127 -3.13685 0.00001 -0.00030 0.00077 0.00047 -3.13638 D128 -0.00174 0.00001 -0.00006 0.00021 0.00015 -0.00159 D129 0.00199 -0.00001 0.00007 -0.00047 -0.00039 0.00160 D130 -3.13311 -0.00001 -0.00017 0.00010 -0.00007 -3.13318 D131 3.12438 -0.00000 0.00036 -0.00079 -0.00043 3.12395 D132 -0.01072 0.00000 0.00012 -0.00023 -0.00011 -0.01083 D133 -3.10094 0.00006 -0.00038 0.00288 0.00250 -3.09845 D134 0.04214 0.00004 -0.00055 0.00288 0.00232 0.04447 D135 -0.00801 -0.00002 -0.00031 0.00009 -0.00022 -0.00823 D136 3.13507 -0.00003 -0.00049 0.00009 -0.00039 3.13468 D137 3.10569 -0.00006 0.00089 -0.00374 -0.00285 3.10284 D138 -0.02180 -0.00002 0.00194 -0.00484 -0.00291 -0.02471 D139 0.01127 0.00001 0.00077 -0.00091 -0.00014 0.01113 D140 -3.11622 0.00005 0.00182 -0.00201 -0.00019 -3.11641 D141 0.00049 0.00000 -0.00020 0.00046 0.00026 0.00076 D142 -3.13823 0.00000 -0.00024 0.00069 0.00045 -3.13778 D143 3.14062 0.00002 -0.00002 0.00046 0.00044 3.14106 D144 0.00190 0.00002 -0.00006 0.00068 0.00062 0.00252 D145 -0.00706 -0.00000 -0.00073 0.00117 0.00045 -0.00661 D146 -3.14051 0.00001 -0.00023 0.00049 0.00026 -3.14025 D147 3.12038 -0.00004 -0.00178 0.00228 0.00050 3.12088 D148 -0.01307 -0.00003 -0.00128 0.00160 0.00031 -0.01276 D149 0.00385 0.00001 0.00025 -0.00020 0.00005 0.00389 D150 -3.14077 -0.00001 -0.00016 0.00035 0.00019 -3.14057 D151 -3.14063 0.00001 0.00029 -0.00043 -0.00014 -3.14077 D152 -0.00206 -0.00000 -0.00011 0.00012 0.00001 -0.00205 D153 -0.00056 -0.00001 0.00021 -0.00061 -0.00040 -0.00097 D154 -3.13913 0.00001 0.00062 -0.00117 -0.00055 -3.13968 D155 3.13283 -0.00002 -0.00029 0.00007 -0.00022 3.13262 D156 -0.00574 -0.00001 0.00012 -0.00048 -0.00036 -0.00610 D157 3.07785 0.00004 -0.00178 0.00588 0.00410 3.08195 D158 -0.08019 0.00003 -0.00141 0.00496 0.00355 -0.07664 D159 0.00104 0.00001 -0.00213 0.00348 0.00135 0.00239 D160 3.12619 -0.00001 -0.00176 0.00256 0.00080 3.12698 D161 -3.07316 -0.00005 0.00167 -0.00563 -0.00396 -3.07712 D162 0.08192 -0.00003 0.00118 -0.00368 -0.00249 0.07942 D163 0.00558 -0.00001 0.00192 -0.00307 -0.00115 0.00442 D164 -3.12253 0.00001 0.00144 -0.00112 0.00031 -3.12221 D165 -0.00572 -0.00000 0.00086 -0.00135 -0.00049 -0.00621 D166 3.13351 -0.00001 0.00080 -0.00154 -0.00075 3.13276 D167 -3.13085 0.00002 0.00051 -0.00045 0.00006 -3.13079 D168 0.00837 0.00001 0.00044 -0.00064 -0.00019 0.00818 D169 -0.00753 0.00001 -0.00044 0.00054 0.00010 -0.00743 D170 -3.13843 0.00003 -0.00061 0.00188 0.00127 -3.13716 D171 3.12045 -0.00001 0.00005 -0.00146 -0.00140 3.11905 D172 -0.01045 0.00001 -0.00012 -0.00011 -0.00023 -0.01068 D173 0.00379 -0.00000 0.00064 -0.00122 -0.00058 0.00321 D174 3.13905 -0.00001 0.00021 -0.00093 -0.00072 3.13833 D175 -3.13543 0.00001 0.00070 -0.00103 -0.00032 -3.13575 D176 -0.00017 0.00000 0.00027 -0.00074 -0.00047 -0.00064 D177 0.00282 -0.00000 -0.00085 0.00162 0.00077 0.00360 D178 -3.13243 0.00000 -0.00042 0.00134 0.00092 -3.13151 D179 3.13366 -0.00002 -0.00068 0.00028 -0.00040 3.13326 D180 -0.00159 -0.00002 -0.00025 -0.00001 -0.00025 -0.00185 D181 -3.09755 0.00004 0.00586 -0.01224 -0.00648 -3.10403 D182 0.02603 0.00009 0.00717 -0.01282 -0.00573 0.02031 D183 0.02841 0.00001 0.00057 -0.00248 -0.00191 0.02650 D184 -3.13119 0.00006 0.00188 -0.00306 -0.00116 -3.13235 D185 3.10313 -0.00003 -0.00435 0.01003 0.00558 3.10871 D186 -0.03192 -0.00004 -0.00402 0.00984 0.00574 -0.02617 D187 -0.02402 -0.00001 0.00027 0.00113 0.00141 -0.02261 D188 3.12412 -0.00001 0.00060 0.00094 0.00157 3.12569 D189 -0.01010 -0.00000 -0.00074 0.00181 0.00106 -0.00904 D190 3.13019 0.00003 0.00002 0.00126 0.00129 3.13148 D191 -3.13394 -0.00005 -0.00202 0.00237 0.00031 -3.13363 D192 0.00635 -0.00002 -0.00126 0.00182 0.00054 0.00689 D193 0.00120 -0.00000 -0.00095 0.00091 -0.00005 0.00115 D194 -3.13657 0.00000 -0.00012 0.00004 -0.00008 -3.13665 D195 3.13630 0.00000 -0.00128 0.00110 -0.00021 3.13609 D196 -0.00147 0.00000 -0.00045 0.00023 -0.00024 -0.00171 D197 -0.01306 -0.00001 0.00005 0.00027 0.00033 -0.01273 D198 3.13856 0.00001 0.00009 -0.00007 0.00003 3.13859 D199 3.12984 -0.00005 -0.00071 0.00082 0.00010 3.12994 D200 -0.00172 -0.00002 -0.00067 0.00048 -0.00020 -0.00193 D201 0.01745 0.00002 0.00078 -0.00161 -0.00082 0.01663 D202 -3.13416 -0.00001 0.00074 -0.00127 -0.00052 -3.13468 D203 -3.12798 0.00001 -0.00005 -0.00073 -0.00079 -3.12877 D204 0.00359 -0.00002 -0.00009 -0.00039 -0.00049 0.00310 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.229757 0.001800 NO RMS Displacement 0.054442 0.001200 NO Predicted change in Energy=-4.009560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.447892 -0.098583 -1.168935 2 6 0 -0.765858 0.051101 -2.899566 3 1 0 -0.685730 -0.976530 -3.268591 4 1 0 -1.538678 0.540030 -3.501136 5 6 0 0.587817 0.756143 -3.073620 6 1 0 0.709554 0.982083 -4.139052 7 1 0 0.603125 1.721830 -2.556301 8 6 0 1.785551 -0.093101 -2.621093 9 1 0 2.708713 0.263922 -3.088128 10 1 0 1.635517 -1.130367 -2.937567 11 15 0 2.018389 -0.062251 -0.777523 12 46 0 0.041273 -0.315855 0.556719 13 6 0 -2.511909 -1.571294 -1.366161 14 6 0 -3.779619 -1.515878 -1.958653 15 6 0 -1.985440 -2.811009 -0.975012 16 6 0 -4.514356 -2.686827 -2.146094 17 1 0 -4.197130 -0.560338 -2.258575 18 6 0 -2.718418 -3.979817 -1.172070 19 1 0 -1.010820 -2.845032 -0.494614 20 6 0 -3.985857 -3.918034 -1.754722 21 1 0 -5.500817 -2.636897 -2.597144 22 1 0 -2.306736 -4.934046 -0.858171 23 1 0 -4.562697 -4.826544 -1.899120 24 6 0 -2.578524 1.327138 -1.020654 25 6 0 -2.274136 2.543236 -1.650018 26 6 0 -3.702339 1.252337 -0.183039 27 6 0 -3.085677 3.660846 -1.456589 28 1 0 -1.401651 2.630304 -2.288282 29 6 0 -4.514640 2.369344 -0.001023 30 1 0 -3.934887 0.329966 0.335748 31 6 0 -4.209899 3.574859 -0.634485 32 1 0 -2.838807 4.596407 -1.949289 33 1 0 -5.377518 2.296678 0.653300 34 1 0 -4.841420 4.445164 -0.483603 35 6 0 3.506811 -1.087446 -0.519099 36 6 0 3.843888 -2.134169 -1.388696 37 6 0 4.301741 -0.858655 0.616515 38 6 0 4.960075 -2.932243 -1.135178 39 1 0 3.243319 -2.336034 -2.268718 40 6 0 5.416613 -1.656333 0.862440 41 1 0 4.036531 -0.067995 1.306637 42 6 0 5.749663 -2.693539 -0.010848 43 1 0 5.211422 -3.737340 -1.819234 44 1 0 6.022286 -1.470458 1.744024 45 1 0 6.618779 -3.314183 0.185666 46 6 0 2.602408 1.658963 -0.545081 47 6 0 3.885463 2.065594 -0.938870 48 6 0 1.711262 2.607943 -0.025434 49 6 0 4.269396 3.399125 -0.811348 50 1 0 4.587379 1.335421 -1.329787 51 6 0 2.095031 3.944038 0.093757 52 1 0 0.723981 2.289582 0.296397 53 6 0 3.374174 4.340320 -0.296736 54 1 0 5.267525 3.704586 -1.110854 55 1 0 1.398189 4.670000 0.501476 56 1 0 3.677025 5.378255 -0.195617 57 6 0 -1.599959 -0.230242 1.771639 58 6 0 -2.457661 -1.307306 2.009308 59 6 0 -1.873675 0.997397 2.386506 60 6 0 -3.587509 -1.152786 2.821454 61 1 0 -2.266389 -2.272563 1.553803 62 6 0 -2.996929 1.153201 3.200548 63 1 0 -1.212285 1.843960 2.227751 64 6 0 -3.864952 0.079837 3.413433 65 1 0 -4.248942 -1.999508 2.987690 66 1 0 -3.195240 2.115452 3.665649 67 1 0 -4.743069 0.201223 4.041531 68 35 0 1.441949 -0.577476 2.616652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142949 0.0687903 0.0639967 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5585.3701553127 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5585.1480058626 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25018 LenP2D= 76397. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.78D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999687 0.025013 -0.000158 -0.000155 Ang= 2.87 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36156204 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25018 LenP2D= 76397. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000308559 0.000004026 -0.000161120 2 6 0.000097343 -0.000042394 -0.000000048 3 1 0.000012738 -0.000038463 -0.000011939 4 1 -0.000010946 -0.000017197 0.000051230 5 6 0.000050623 0.000087001 -0.000091757 6 1 -0.000008605 -0.000010782 -0.000002510 7 1 0.000003762 0.000042826 -0.000067052 8 6 -0.000114032 0.000053802 0.000090154 9 1 0.000044500 -0.000039083 -0.000036875 10 1 0.000021087 0.000053863 0.000031189 11 15 -0.000309706 -0.000578834 -0.000299386 12 46 0.000442644 0.000506922 0.000794991 13 6 -0.000010385 -0.000282960 0.000047722 14 6 -0.000135041 0.000062413 -0.000021195 15 6 0.000141154 0.000114180 0.000007923 16 6 0.000024790 0.000103896 0.000043567 17 1 -0.000061069 -0.000022616 -0.000004164 18 6 0.000066226 0.000017376 0.000048836 19 1 -0.000049222 -0.000010484 0.000070212 20 6 0.000038680 0.000002400 0.000019036 21 1 0.000011081 0.000018246 -0.000000393 22 1 -0.000002791 -0.000000673 0.000005048 23 1 -0.000024567 -0.000008366 -0.000010620 24 6 0.000080477 0.000165456 0.000082683 25 6 0.000122209 -0.000112417 0.000020651 26 6 -0.000098424 0.000016350 0.000022166 27 6 0.000085036 -0.000005739 -0.000024940 28 1 0.000003873 -0.000000318 0.000046385 29 6 0.000006705 -0.000102447 -0.000037544 30 1 0.000062269 -0.000047011 -0.000087972 31 6 -0.000051531 0.000106703 0.000011784 32 1 -0.000013500 0.000010742 0.000016455 33 1 0.000007206 0.000009120 0.000029975 34 1 -0.000011539 -0.000002813 0.000017417 35 6 -0.000122375 0.000208540 -0.000065746 36 6 -0.000008602 -0.000116489 -0.000108724 37 6 -0.000014830 -0.000078373 0.000173679 38 6 0.000096481 0.000048436 0.000035145 39 1 0.000040280 -0.000045822 0.000050051 40 6 -0.000034227 -0.000091838 0.000049312 41 1 0.000114627 -0.000023785 -0.000184058 42 6 -0.000058107 -0.000012032 -0.000102103 43 1 -0.000003606 -0.000004319 -0.000020006 44 1 0.000003023 0.000008040 -0.000009298 45 1 0.000019611 0.000006372 -0.000013427 46 6 -0.000064571 0.000144541 0.000032375 47 6 0.000098591 -0.000020626 0.000054514 48 6 -0.000025869 0.000018670 -0.000053270 49 6 -0.000001135 0.000083152 -0.000073342 50 1 0.000042505 -0.000046725 -0.000011159 51 6 0.000081281 -0.000032127 0.000016409 52 1 0.000049273 0.000047575 0.000003341 53 6 -0.000095528 0.000006802 0.000022050 54 1 -0.000018358 -0.000016550 0.000012769 55 1 -0.000007284 -0.000013898 -0.000023233 56 1 0.000021231 0.000002907 -0.000001205 57 6 -0.000271460 -0.000475138 -0.000156834 58 6 0.000270305 -0.000158741 -0.000031827 59 6 0.000222522 0.000207551 -0.000227304 60 6 -0.000076036 0.000104193 0.000144179 61 1 -0.000104783 0.000088876 -0.000209597 62 6 -0.000082276 -0.000029845 0.000074571 63 1 0.000015418 -0.000070023 0.000050160 64 6 -0.000011113 0.000067985 -0.000011317 65 1 -0.000013498 0.000013007 -0.000045232 66 1 0.000033898 0.000009902 -0.000012713 67 1 -0.000010437 -0.000012537 0.000021315 68 35 -0.000197435 0.000129594 0.000020615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794991 RMS 0.000124505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789579 RMS 0.000092770 Search for a local minimum. Step number 31 out of a maximum of 408 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 28 29 30 31 DE= -5.59D-05 DEPred=-4.01D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 7.1468D-01 8.3213D-01 Trust test= 1.39D+00 RLast= 2.77D-01 DXMaxT set to 7.15D-01 ITU= 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00123 0.00327 0.00351 0.00473 Eigenvalues --- 0.00654 0.00683 0.01094 0.01236 0.01436 Eigenvalues --- 0.01505 0.01573 0.01652 0.01743 0.01859 Eigenvalues --- 0.01929 0.02011 0.02045 0.02049 0.02056 Eigenvalues --- 0.02067 0.02079 0.02087 0.02095 0.02097 Eigenvalues --- 0.02100 0.02104 0.02108 0.02118 0.02121 Eigenvalues --- 0.02123 0.02126 0.02128 0.02130 0.02136 Eigenvalues --- 0.02138 0.02141 0.02144 0.02144 0.02147 Eigenvalues --- 0.02149 0.02149 0.02152 0.02162 0.02166 Eigenvalues --- 0.02169 0.02178 0.02184 0.02184 0.02196 Eigenvalues --- 0.02218 0.02235 0.02333 0.02420 0.02646 Eigenvalues --- 0.02782 0.03016 0.03643 0.04047 0.04391 Eigenvalues --- 0.04647 0.04750 0.05316 0.05917 0.06234 Eigenvalues --- 0.07053 0.07317 0.07649 0.08281 0.08524 Eigenvalues --- 0.08729 0.09153 0.09757 0.10082 0.11451 Eigenvalues --- 0.12374 0.13001 0.13946 0.14323 0.14875 Eigenvalues --- 0.15787 0.15937 0.15953 0.15968 0.15992 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16009 0.16013 0.16024 0.16033 Eigenvalues --- 0.16064 0.16085 0.16133 0.16406 0.16634 Eigenvalues --- 0.16746 0.17970 0.19854 0.20037 0.21363 Eigenvalues --- 0.21753 0.21957 0.21964 0.22004 0.22006 Eigenvalues --- 0.22015 0.22023 0.22048 0.22054 0.22068 Eigenvalues --- 0.22104 0.22780 0.22856 0.23452 0.23544 Eigenvalues --- 0.23634 0.23774 0.24038 0.24414 0.24702 Eigenvalues --- 0.26109 0.27317 0.27648 0.28443 0.32338 Eigenvalues --- 0.33651 0.33921 0.34050 0.34183 0.34237 Eigenvalues --- 0.34379 0.34610 0.34791 0.34926 0.35015 Eigenvalues --- 0.35042 0.35076 0.35096 0.35128 0.35186 Eigenvalues --- 0.35202 0.35244 0.35266 0.35268 0.35279 Eigenvalues --- 0.35290 0.35375 0.35426 0.35468 0.35484 Eigenvalues --- 0.35533 0.35847 0.35897 0.36188 0.36348 Eigenvalues --- 0.36953 0.39155 0.40583 0.41012 0.41491 Eigenvalues --- 0.41636 0.41724 0.41818 0.41916 0.42084 Eigenvalues --- 0.42344 0.43158 0.43949 0.44980 0.45047 Eigenvalues --- 0.45130 0.45426 0.45513 0.45658 0.45740 Eigenvalues --- 0.45818 0.45887 0.46065 0.46197 0.46287 Eigenvalues --- 0.46315 0.46351 0.46398 0.46608 0.46712 Eigenvalues --- 0.46779 0.46970 0.51545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.57688885D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44217 0.34463 -0.41295 0.29977 -0.89649 RFO-DIIS coefs: 0.22287 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07182790 RMS(Int)= 0.00059993 Iteration 2 RMS(Cart)= 0.00139923 RMS(Int)= 0.00018694 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00018694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52658 -0.00005 -0.00060 -0.00017 -0.00076 3.52582 R2 4.32690 -0.00003 -0.00019 -0.00022 -0.00014 4.32675 R3 3.45355 0.00008 -0.00117 0.00067 -0.00050 3.45305 R4 3.44998 0.00009 -0.00046 0.00066 0.00020 3.45018 R5 2.06891 0.00002 -0.00027 0.00004 -0.00023 2.06868 R6 2.06853 -0.00000 -0.00014 -0.00004 -0.00018 2.06834 R7 2.90294 0.00011 0.00079 -0.00009 0.00049 2.90343 R8 2.07096 -0.00001 -0.00021 0.00000 -0.00021 2.07076 R9 2.07044 0.00008 0.00032 0.00012 0.00044 2.07088 R10 2.90340 0.00009 -0.00017 0.00024 -0.00021 2.90319 R11 2.06820 -0.00007 0.00023 -0.00032 -0.00009 2.06811 R12 2.06887 -0.00001 -0.00035 -0.00001 -0.00036 2.06851 R13 3.51200 0.00007 0.00028 0.00043 0.00056 3.51257 R14 4.53278 -0.00020 -0.00217 -0.00074 -0.00274 4.53004 R15 3.45009 -0.00000 0.00082 -0.00006 0.00076 3.45085 R16 3.46273 0.00010 -0.00259 0.00058 -0.00200 3.46073 R17 3.86217 0.00025 -0.00204 0.00125 -0.00080 3.86137 R18 4.73325 0.00004 0.00419 -0.00019 0.00399 4.73724 R19 2.64643 -0.00012 -0.00037 -0.00003 -0.00040 2.64603 R20 2.65038 -0.00013 0.00143 -0.00067 0.00076 2.65114 R21 2.63622 -0.00007 0.00038 -0.00028 0.00010 2.63631 R22 2.05044 -0.00004 0.00015 -0.00015 -0.00000 2.05044 R23 2.63358 0.00011 -0.00040 0.00029 -0.00011 2.63347 R24 2.05435 0.00003 -0.00006 0.00009 0.00003 2.05438 R25 2.63775 -0.00001 -0.00033 0.00008 -0.00026 2.63749 R26 2.05194 0.00002 -0.00008 0.00006 -0.00002 2.05192 R27 2.63866 0.00004 0.00023 0.00000 0.00023 2.63889 R28 2.05152 0.00000 -0.00001 0.00001 -0.00000 2.05152 R29 2.05188 -0.00001 0.00010 -0.00006 0.00004 2.05192 R30 2.65077 -0.00012 0.00032 -0.00029 0.00003 2.65080 R31 2.65246 0.00005 0.00024 -0.00010 0.00015 2.65261 R32 2.63552 0.00003 -0.00001 0.00003 0.00002 2.63553 R33 2.04945 0.00002 -0.00007 0.00020 0.00013 2.04958 R34 2.63254 -0.00001 -0.00011 0.00001 -0.00011 2.63243 R35 2.04753 0.00008 -0.00025 -0.00002 -0.00027 2.04726 R36 2.63691 -0.00006 0.00006 -0.00010 -0.00004 2.63687 R37 2.05188 0.00001 -0.00005 0.00004 -0.00001 2.05186 R38 2.63710 0.00007 -0.00024 0.00013 -0.00011 2.63699 R39 2.05101 -0.00001 0.00008 -0.00004 0.00004 2.05105 R40 2.05191 -0.00001 0.00008 -0.00006 0.00002 2.05193 R41 2.64929 0.00001 0.00002 0.00007 0.00009 2.64938 R42 2.65497 0.00000 -0.00003 0.00002 -0.00002 2.65495 R43 2.63687 -0.00006 0.00010 -0.00017 -0.00007 2.63680 R44 2.04917 0.00006 -0.00037 0.00024 -0.00014 2.04904 R45 2.63189 0.00005 -0.00009 0.00014 0.00005 2.63194 R46 2.04558 0.00016 -0.00059 0.00049 -0.00009 2.04549 R47 2.63517 0.00005 -0.00015 0.00015 0.00000 2.63517 R48 2.05215 -0.00001 0.00007 -0.00004 0.00003 2.05218 R49 2.63842 -0.00007 0.00023 -0.00022 0.00001 2.63843 R50 2.05153 -0.00000 0.00006 -0.00002 0.00004 2.05157 R51 2.05205 -0.00002 0.00013 -0.00009 0.00004 2.05210 R52 2.65010 -0.00011 0.00014 -0.00028 -0.00014 2.64996 R53 2.64881 0.00007 -0.00034 0.00016 -0.00018 2.64863 R54 2.63342 0.00008 -0.00007 0.00014 0.00007 2.63349 R55 2.05160 -0.00000 -0.00023 0.00006 -0.00017 2.05142 R56 2.63658 -0.00002 -0.00039 0.00007 -0.00032 2.63626 R57 2.05247 0.00003 -0.00011 0.00014 0.00003 2.05250 R58 2.64028 -0.00002 -0.00007 -0.00004 -0.00011 2.64016 R59 2.05213 0.00002 -0.00010 0.00007 -0.00003 2.05210 R60 2.63597 0.00007 -0.00025 0.00021 -0.00004 2.63593 R61 2.05176 0.00000 -0.00000 -0.00000 -0.00000 2.05176 R62 2.05212 -0.00001 0.00002 -0.00002 -0.00000 2.05212 R63 2.64035 0.00004 -0.00006 0.00011 0.00005 2.64040 R64 2.64567 0.00021 -0.00081 0.00031 -0.00050 2.64517 R65 2.64563 -0.00012 0.00082 -0.00043 0.00039 2.64602 R66 2.04910 -0.00021 0.00088 -0.00041 0.00047 2.04957 R67 2.63794 -0.00013 0.00034 -0.00038 -0.00005 2.63789 R68 2.05217 -0.00007 -0.00006 -0.00011 -0.00017 2.05200 R69 2.63667 -0.00001 -0.00024 0.00016 -0.00009 2.63659 R70 2.05457 -0.00002 0.00023 -0.00013 0.00010 2.05466 R71 2.63947 -0.00009 0.00043 -0.00020 0.00023 2.63969 R72 2.05414 0.00002 -0.00012 0.00007 -0.00005 2.05409 R73 2.05306 -0.00002 0.00017 -0.00010 0.00006 2.05312 A1 2.05877 -0.00002 -0.00670 0.00034 -0.00619 2.05258 A2 1.74908 -0.00020 0.00708 -0.00132 0.00574 1.75482 A3 1.81215 0.00007 -0.00154 -0.00126 -0.00292 1.80924 A4 1.96441 0.00040 -0.00586 0.00329 -0.00262 1.96179 A5 1.99948 -0.00006 0.00525 0.00062 0.00583 2.00531 A6 1.85200 -0.00025 0.00288 -0.00240 0.00053 1.85253 A7 1.83801 -0.00001 0.00333 -0.00001 0.00347 1.84147 A8 1.86236 0.00004 0.00169 0.00014 0.00200 1.86436 A9 2.05323 -0.00004 -0.00659 -0.00064 -0.00774 2.04549 A10 1.86052 -0.00001 -0.00016 0.00007 -0.00017 1.86034 A11 1.90510 0.00007 0.00100 0.00040 0.00157 1.90667 A12 1.93357 -0.00003 0.00130 0.00008 0.00151 1.93508 A13 1.87828 -0.00001 0.00197 0.00013 0.00236 1.88064 A14 1.94265 -0.00001 -0.00132 0.00020 -0.00109 1.94156 A15 1.98220 0.00001 -0.00239 -0.00067 -0.00357 1.97863 A16 1.85019 0.00001 0.00049 0.00026 0.00068 1.85086 A17 1.88989 -0.00002 0.00190 -0.00023 0.00182 1.89171 A18 1.91477 0.00002 -0.00027 0.00035 0.00022 1.91499 A19 1.93003 0.00007 0.00222 0.00021 0.00256 1.93259 A20 1.90892 -0.00006 -0.00056 -0.00055 -0.00097 1.90795 A21 1.96131 -0.00006 -0.00260 -0.00034 -0.00340 1.95791 A22 1.87686 -0.00001 -0.00076 0.00012 -0.00071 1.87615 A23 1.88832 -0.00002 0.00064 -0.00008 0.00082 1.88914 A24 1.89615 0.00009 0.00112 0.00068 0.00182 1.89797 A25 2.03394 -0.00001 -0.00341 0.00023 -0.00329 2.03065 A26 1.80619 0.00017 0.00082 0.00085 0.00159 1.80778 A27 1.75316 -0.00012 0.00335 -0.00152 0.00190 1.75506 A28 2.13398 -0.00017 -0.00605 -0.00009 -0.00615 2.12783 A29 1.86655 0.00004 0.00515 -0.00028 0.00493 1.87148 A30 1.82313 0.00010 0.00271 0.00049 0.00319 1.82632 A31 1.67783 0.00007 0.00921 -0.00029 0.00751 1.68534 A32 1.49248 -0.00005 -0.00194 -0.00002 -0.00254 1.48994 A33 3.02694 0.00028 0.00239 0.00045 0.00083 3.02777 A34 2.98749 -0.00010 0.01286 0.00053 0.01301 3.00050 A35 1.57837 -0.00036 -0.01019 -0.00016 -0.00995 1.56842 A36 1.53535 0.00034 -0.00012 0.00043 0.00255 1.53790 A37 2.14219 -0.00079 0.00621 -0.00389 0.00231 2.14450 A38 2.05291 0.00076 -0.00576 0.00382 -0.00195 2.05096 A39 2.08607 0.00002 -0.00015 -0.00005 -0.00020 2.08586 A40 2.09486 0.00014 -0.00074 0.00069 -0.00005 2.09481 A41 2.09452 -0.00012 0.00063 -0.00069 -0.00006 2.09446 A42 2.09369 -0.00002 0.00011 0.00001 0.00012 2.09381 A43 2.09956 -0.00010 0.00065 -0.00042 0.00023 2.09978 A44 2.07995 0.00007 -0.00123 0.00055 -0.00068 2.07927 A45 2.10338 0.00003 0.00052 -0.00009 0.00043 2.10381 A46 2.09819 -0.00010 0.00085 -0.00056 0.00029 2.09849 A47 2.08944 0.00003 -0.00029 0.00020 -0.00009 2.08934 A48 2.09555 0.00006 -0.00056 0.00036 -0.00020 2.09535 A49 2.09359 0.00006 -0.00073 0.00047 -0.00026 2.09333 A50 2.09075 -0.00003 0.00039 -0.00026 0.00013 2.09089 A51 2.09874 -0.00003 0.00032 -0.00021 0.00012 2.09886 A52 2.09406 -0.00003 0.00012 -0.00013 -0.00001 2.09404 A53 2.09393 0.00004 -0.00052 0.00027 -0.00025 2.09367 A54 2.09519 -0.00001 0.00040 -0.00014 0.00026 2.09545 A55 2.10158 0.00009 0.00016 -0.00025 -0.00009 2.10149 A56 2.09751 -0.00007 0.00016 0.00049 0.00065 2.09817 A57 2.08023 -0.00001 -0.00029 -0.00007 -0.00036 2.07988 A58 2.10161 0.00003 -0.00002 0.00009 0.00008 2.10169 A59 2.10392 -0.00003 0.00027 -0.00004 0.00023 2.10415 A60 2.07763 -0.00001 -0.00026 -0.00005 -0.00031 2.07733 A61 2.09682 -0.00000 0.00021 0.00010 0.00030 2.09712 A62 2.09779 0.00009 -0.00038 0.00061 0.00022 2.09801 A63 2.08849 -0.00009 0.00017 -0.00071 -0.00054 2.08795 A64 2.09572 0.00001 0.00008 0.00007 0.00015 2.09586 A65 2.08890 -0.00002 0.00020 -0.00010 0.00010 2.08900 A66 2.09857 0.00001 -0.00027 0.00003 -0.00025 2.09832 A67 2.10136 -0.00000 -0.00003 -0.00001 -0.00003 2.10133 A68 2.08135 0.00000 -0.00015 0.00006 -0.00010 2.08126 A69 2.10031 0.00000 0.00016 -0.00003 0.00013 2.10044 A70 2.09048 -0.00003 0.00003 -0.00016 -0.00013 2.09036 A71 2.09561 0.00001 0.00001 0.00004 0.00004 2.09566 A72 2.09707 0.00002 -0.00004 0.00012 0.00008 2.09715 A73 2.12642 -0.00000 -0.00169 -0.00008 -0.00177 2.12465 A74 2.07630 0.00004 0.00170 0.00011 0.00180 2.07810 A75 2.07935 -0.00005 0.00001 -0.00024 -0.00023 2.07912 A76 2.10210 0.00002 0.00014 0.00011 0.00025 2.10236 A77 2.10507 0.00003 -0.00059 0.00027 -0.00032 2.10474 A78 2.07602 -0.00005 0.00045 -0.00038 0.00007 2.07609 A79 2.09715 0.00003 -0.00012 0.00013 0.00001 2.09715 A80 2.08937 -0.00003 -0.00006 -0.00017 -0.00023 2.08914 A81 2.09658 -0.00000 0.00022 0.00001 0.00023 2.09681 A82 2.09615 0.00002 -0.00013 0.00006 -0.00007 2.09608 A83 2.08831 -0.00001 -0.00008 -0.00001 -0.00008 2.08823 A84 2.09872 -0.00001 0.00021 -0.00005 0.00015 2.09887 A85 2.10132 -0.00001 0.00015 0.00000 0.00015 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-0.00064 0.00000 -0.00131 0.00045 -0.00086 -0.00150 D177 0.00360 0.00000 0.00214 -0.00055 0.00159 0.00519 D178 -3.13151 -0.00000 0.00184 -0.00040 0.00144 -3.13007 D179 3.13326 -0.00000 0.00095 -0.00075 0.00020 3.13346 D180 -0.00185 -0.00001 0.00065 -0.00060 0.00005 -0.00180 D181 -3.10403 0.00006 -0.01141 0.00349 -0.00790 -3.11192 D182 0.02031 0.00010 -0.01143 0.00416 -0.00725 0.01306 D183 0.02650 0.00002 -0.00283 -0.00005 -0.00288 0.02363 D184 -3.13235 0.00005 -0.00285 0.00062 -0.00223 -3.13458 D185 3.10871 -0.00005 0.00835 -0.00231 0.00608 3.11479 D186 -0.02617 -0.00004 0.00830 -0.00171 0.00662 -0.01955 D187 -0.02261 -0.00001 0.00047 0.00098 0.00145 -0.02116 D188 3.12569 -0.00000 0.00042 0.00158 0.00199 3.12768 D189 -0.00904 -0.00002 0.00285 -0.00072 0.00214 -0.00690 D190 3.13148 0.00002 0.00113 0.00052 0.00165 3.13312 D191 -3.13363 -0.00005 0.00284 -0.00136 0.00149 -3.13213 D192 0.00689 -0.00002 0.00112 -0.00012 0.00100 0.00789 D193 0.00115 -0.00001 0.00191 -0.00117 0.00075 0.00189 D194 -3.13665 0.00001 0.00044 -0.00018 0.00026 -3.13639 D195 3.13609 -0.00002 0.00196 -0.00177 0.00021 3.13629 D196 -0.00171 -0.00000 0.00049 -0.00078 -0.00028 -0.00199 D197 -0.01273 -0.00000 -0.00043 0.00053 0.00009 -0.01264 D198 3.13859 0.00001 -0.00106 0.00054 -0.00053 3.13806 D199 3.12994 -0.00004 0.00130 -0.00071 0.00059 3.13053 D200 -0.00193 -0.00002 0.00067 -0.00070 -0.00003 -0.00196 D201 0.01663 0.00001 -0.00192 0.00040 -0.00152 0.01511 D202 -3.13468 -0.00001 -0.00129 0.00039 -0.00090 -3.13558 D203 -3.12877 0.00000 -0.00044 -0.00059 -0.00103 -3.12980 D204 0.00310 -0.00002 0.00019 -0.00060 -0.00041 0.00269 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.312268 0.001800 NO RMS Displacement 0.072157 0.001200 NO Predicted change in Energy=-1.271574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.460537 -0.166124 -1.160633 2 6 0 -0.777180 -0.101429 -2.895565 3 1 0 -0.680113 -1.145181 -3.211036 4 1 0 -1.553440 0.344476 -3.525299 5 6 0 0.567444 0.614845 -3.094447 6 1 0 0.685648 0.812164 -4.165832 7 1 0 0.571788 1.594668 -2.603692 8 6 0 1.773179 -0.209160 -2.617537 9 1 0 2.691806 0.129966 -3.106235 10 1 0 1.624365 -1.259100 -2.888920 11 15 0 2.016887 -0.096340 -0.778269 12 46 0 0.038872 -0.243030 0.568013 13 6 0 -2.485553 -1.675491 -1.261072 14 6 0 -3.753233 -1.695089 -1.855397 15 6 0 -1.926668 -2.871214 -0.785589 16 6 0 -4.455688 -2.895681 -1.962058 17 1 0 -4.195680 -0.774024 -2.220368 18 6 0 -2.627064 -4.070286 -0.902677 19 1 0 -0.953108 -2.845051 -0.302526 20 6 0 -3.894785 -4.082599 -1.488150 21 1 0 -5.442443 -2.903422 -2.415131 22 1 0 -2.190284 -4.989372 -0.524431 23 1 0 -4.446812 -5.013996 -1.570569 24 6 0 -2.627338 1.237006 -1.104147 25 6 0 -2.355831 2.415225 -1.815320 26 6 0 -3.748789 1.189714 -0.261244 27 6 0 -3.196515 3.521623 -1.696054 28 1 0 -1.486822 2.481837 -2.460864 29 6 0 -4.590213 2.294647 -0.153350 30 1 0 -3.956694 0.299369 0.319907 31 6 0 -4.317722 3.462077 -0.867557 32 1 0 -2.974682 4.427975 -2.251282 33 1 0 -5.450595 2.243586 0.506316 34 1 0 -4.971807 4.323782 -0.774405 35 6 0 3.473161 -1.155000 -0.473018 36 6 0 3.752654 -2.272806 -1.271753 37 6 0 4.297522 -0.880057 0.630923 38 6 0 4.841856 -3.095125 -0.981248 39 1 0 3.127410 -2.511724 -2.124807 40 6 0 5.384984 -1.702816 0.914264 41 1 0 4.076155 -0.033315 1.267842 42 6 0 5.661430 -2.810441 0.110452 43 1 0 5.048751 -3.955138 -1.611243 44 1 0 6.013848 -1.480787 1.770917 45 1 0 6.509753 -3.449848 0.335696 46 6 0 2.649535 1.615670 -0.628005 47 6 0 3.944933 1.969514 -1.031966 48 6 0 1.781180 2.610906 -0.159035 49 6 0 4.364127 3.296661 -0.961066 50 1 0 4.629088 1.204669 -1.386085 51 6 0 2.200006 3.940171 -0.097325 52 1 0 0.784382 2.332460 0.170441 53 6 0 3.492071 4.283729 -0.495075 54 1 0 5.371878 3.561444 -1.266945 55 1 0 1.520987 4.702334 0.272651 56 1 0 3.822917 5.316430 -0.437446 57 6 0 -1.600522 -0.090783 1.778174 58 6 0 -2.437751 -1.163238 2.096238 59 6 0 -1.892443 1.172093 2.306624 60 6 0 -3.564311 -0.972050 2.905499 61 1 0 -2.233179 -2.154672 1.706963 62 6 0 -3.013163 1.365202 3.116109 63 1 0 -1.247778 2.016766 2.082897 64 6 0 -3.859723 0.294118 3.411654 65 1 0 -4.208999 -1.816646 3.136178 66 1 0 -3.226256 2.354279 3.513395 67 1 0 -4.735432 0.444156 4.036978 68 35 0 1.456699 -0.296611 2.634690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142817 0.0687612 0.0638778 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5583.6823312814 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5583.4604234677 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24983 LenP2D= 76315. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 0.032928 -0.000781 -0.000102 Ang= 3.78 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36160186 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24983 LenP2D= 76315. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000543128 -0.000088566 0.000091163 2 6 0.000178010 -0.000015420 -0.000028077 3 1 0.000014510 -0.000047719 -0.000028318 4 1 -0.000028600 -0.000005100 -0.000004186 5 6 0.000098007 0.000152353 0.000013331 6 1 -0.000024514 -0.000017989 0.000027120 7 1 0.000031713 0.000245384 0.000076459 8 6 -0.000349771 -0.000059680 0.000036911 9 1 0.000062315 -0.000031301 -0.000115510 10 1 -0.000020209 0.000137426 0.000109674 11 15 -0.000156354 -0.000700505 -0.000201558 12 46 0.000705189 0.000413367 0.000662566 13 6 -0.000195198 -0.000651040 0.000046988 14 6 -0.000225237 0.000177148 -0.000044473 15 6 0.000245000 0.000233675 -0.000107748 16 6 0.000116007 0.000234736 0.000134018 17 1 -0.000039380 -0.000025598 -0.000090339 18 6 0.000180247 0.000052570 0.000100649 19 1 -0.000071079 0.000039928 0.000205651 20 6 -0.000016098 -0.000057468 0.000018340 21 1 0.000014711 0.000030492 0.000007306 22 1 0.000004379 -0.000006886 -0.000000077 23 1 -0.000051164 -0.000027277 -0.000032980 24 6 0.000219117 0.000241355 -0.000054516 25 6 0.000180016 -0.000090958 -0.000011011 26 6 -0.000129835 0.000062377 0.000075746 27 6 0.000083332 -0.000007385 -0.000003707 28 1 -0.000052519 -0.000083664 0.000027351 29 6 0.000051737 -0.000115994 0.000008064 30 1 0.000026716 -0.000185205 -0.000118052 31 6 -0.000113352 0.000126049 -0.000023253 32 1 -0.000015010 0.000012035 0.000049319 33 1 -0.000007227 0.000014288 0.000038940 34 1 -0.000018680 -0.000009849 0.000024385 35 6 -0.000129476 0.000324460 -0.000037408 36 6 -0.000125463 -0.000121531 -0.000225959 37 6 0.000091736 -0.000131052 0.000266328 38 6 0.000135921 0.000122593 0.000062782 39 1 0.000060646 -0.000076636 0.000176586 40 6 -0.000054302 -0.000162293 0.000070290 41 1 0.000182535 -0.000088673 -0.000354759 42 6 -0.000099314 -0.000041015 -0.000139866 43 1 -0.000001300 -0.000014010 -0.000036091 44 1 -0.000002230 0.000028326 -0.000012585 45 1 0.000038416 0.000014590 -0.000022537 46 6 0.000049398 0.000460819 0.000151009 47 6 0.000206739 0.000033881 0.000081766 48 6 0.000020175 -0.000103132 -0.000209596 49 6 -0.000008735 0.000141096 -0.000020036 50 1 -0.000027613 -0.000172383 -0.000007458 51 6 0.000032783 -0.000006598 0.000012617 52 1 -0.000168297 0.000011413 -0.000186173 53 6 -0.000107066 0.000017264 0.000042553 54 1 -0.000032116 -0.000022050 0.000025133 55 1 0.000007456 -0.000020774 -0.000006113 56 1 0.000032528 0.000009368 0.000002239 57 6 -0.000430161 -0.000485547 -0.000174836 58 6 0.000397898 -0.000326787 -0.000067073 59 6 0.000399352 0.000268802 -0.000303152 60 6 -0.000161113 0.000144421 0.000260336 61 1 -0.000120508 0.000134744 -0.000442049 62 6 -0.000067234 -0.000071236 0.000073182 63 1 -0.000010406 -0.000065035 -0.000018362 64 6 -0.000025303 0.000149399 -0.000000306 65 1 -0.000014997 0.000040243 -0.000079989 66 1 0.000029999 0.000009495 -0.000028258 67 1 -0.000014997 -0.000026123 0.000045228 68 35 -0.000238601 0.000078382 0.000212379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705189 RMS 0.000172957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317855 RMS 0.000167695 Search for a local minimum. Step number 32 out of a maximum of 408 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 28 31 32 DE= -3.98D-05 DEPred=-1.27D-05 R= 3.13D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.2019D+00 1.1438D+00 Trust test= 3.13D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00198 0.00340 0.00365 0.00500 Eigenvalues --- 0.00670 0.00885 0.01101 0.01242 0.01431 Eigenvalues --- 0.01504 0.01583 0.01641 0.01743 0.01851 Eigenvalues --- 0.01901 0.02011 0.02047 0.02052 0.02062 Eigenvalues --- 0.02070 0.02080 0.02090 0.02095 0.02099 Eigenvalues --- 0.02103 0.02104 0.02110 0.02116 0.02121 Eigenvalues --- 0.02123 0.02125 0.02128 0.02134 0.02136 Eigenvalues --- 0.02137 0.02142 0.02143 0.02144 0.02146 Eigenvalues --- 0.02149 0.02150 0.02153 0.02154 0.02166 Eigenvalues --- 0.02168 0.02178 0.02183 0.02194 0.02203 Eigenvalues --- 0.02220 0.02327 0.02335 0.02442 0.02638 Eigenvalues --- 0.02754 0.03041 0.03628 0.04105 0.04331 Eigenvalues --- 0.04658 0.04765 0.05329 0.05936 0.06048 Eigenvalues --- 0.07013 0.07319 0.07556 0.08264 0.08432 Eigenvalues --- 0.08691 0.09088 0.09421 0.09985 0.11463 Eigenvalues --- 0.12339 0.13029 0.13865 0.14593 0.14704 Eigenvalues --- 0.15795 0.15928 0.15962 0.15970 0.15987 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16010 0.16021 0.16021 0.16036 Eigenvalues --- 0.16080 0.16081 0.16143 0.16257 0.16697 Eigenvalues --- 0.16793 0.18099 0.19263 0.20027 0.21348 Eigenvalues --- 0.21687 0.21942 0.21973 0.21998 0.22004 Eigenvalues --- 0.22012 0.22020 0.22035 0.22051 0.22065 Eigenvalues --- 0.22099 0.22474 0.22883 0.23451 0.23537 Eigenvalues --- 0.23598 0.23761 0.24018 0.24376 0.24593 Eigenvalues --- 0.26137 0.27185 0.27632 0.28418 0.32200 Eigenvalues --- 0.33533 0.33739 0.33998 0.34087 0.34172 Eigenvalues --- 0.34238 0.34542 0.34778 0.34878 0.35014 Eigenvalues --- 0.35042 0.35078 0.35096 0.35128 0.35185 Eigenvalues --- 0.35208 0.35245 0.35266 0.35267 0.35279 Eigenvalues --- 0.35289 0.35378 0.35425 0.35467 0.35484 Eigenvalues --- 0.35534 0.35806 0.35880 0.36103 0.36230 Eigenvalues --- 0.36801 0.39088 0.40388 0.41021 0.41493 Eigenvalues --- 0.41638 0.41724 0.41820 0.41902 0.42111 Eigenvalues --- 0.42329 0.42893 0.43685 0.44943 0.45037 Eigenvalues --- 0.45135 0.45316 0.45507 0.45607 0.45733 Eigenvalues --- 0.45803 0.45862 0.46061 0.46153 0.46262 Eigenvalues --- 0.46288 0.46316 0.46384 0.46608 0.46678 Eigenvalues --- 0.46778 0.46980 0.49415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.65184989D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30746 0.13881 0.14329 0.21159 0.27181 RFO-DIIS coefs: -2.00000 1.43974 0.41672 0.17407 -0.10350 Iteration 1 RMS(Cart)= 0.10565091 RMS(Int)= 0.00324701 Iteration 2 RMS(Cart)= 0.00317991 RMS(Int)= 0.00035113 Iteration 3 RMS(Cart)= 0.00001853 RMS(Int)= 0.00035104 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00035104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52582 0.00004 0.00009 -0.00060 -0.00041 3.52541 R2 4.32675 0.00003 0.00128 -0.00062 0.00029 4.32704 R3 3.45305 0.00007 0.00081 0.00010 0.00092 3.45397 R4 3.45018 0.00009 -0.00023 0.00039 0.00017 3.45035 R5 2.06868 0.00001 0.00035 -0.00005 0.00029 2.06897 R6 2.06834 -0.00002 0.00034 -0.00004 0.00031 2.06865 R7 2.90343 0.00017 -0.00087 0.00046 -0.00022 2.90322 R8 2.07076 0.00001 0.00029 -0.00007 0.00021 2.07097 R9 2.07088 0.00008 -0.00080 0.00020 -0.00060 2.07028 R10 2.90319 0.00016 -0.00011 0.00005 0.00055 2.90374 R11 2.06811 -0.00010 0.00010 -0.00021 -0.00012 2.06800 R12 2.06851 -0.00003 0.00061 -0.00017 0.00044 2.06895 R13 3.51257 0.00013 -0.00055 0.00062 0.00016 3.51272 R14 4.53004 -0.00011 0.00478 -0.00166 0.00281 4.53285 R15 3.45085 -0.00003 -0.00125 0.00037 -0.00088 3.44997 R16 3.46073 0.00032 0.00333 -0.00031 0.00302 3.46375 R17 3.86137 0.00046 0.00050 0.00090 0.00140 3.86277 R18 4.73724 -0.00004 -0.00553 0.00173 -0.00380 4.73344 R19 2.64603 -0.00011 -0.00002 -0.00022 -0.00024 2.64579 R20 2.65114 -0.00033 -0.00084 0.00012 -0.00072 2.65041 R21 2.63631 -0.00007 -0.00002 0.00000 -0.00002 2.63629 R22 2.05044 -0.00003 -0.00016 -0.00011 -0.00027 2.05017 R23 2.63347 0.00018 0.00012 0.00000 0.00012 2.63359 R24 2.05438 -0.00001 -0.00004 0.00006 0.00002 2.05440 R25 2.63749 0.00006 0.00008 -0.00010 -0.00002 2.63747 R26 2.05192 0.00002 0.00005 -0.00000 0.00005 2.05197 R27 2.63889 0.00001 -0.00017 0.00019 0.00002 2.63891 R28 2.05152 0.00001 0.00001 0.00001 0.00001 2.05153 R29 2.05192 -0.00003 -0.00007 -0.00001 -0.00008 2.05184 R30 2.65080 -0.00022 -0.00003 -0.00022 -0.00025 2.65055 R31 2.65261 -0.00005 0.00004 0.00016 0.00020 2.65280 R32 2.63553 -0.00004 0.00007 0.00001 0.00008 2.63561 R33 2.04958 0.00003 -0.00030 0.00007 -0.00023 2.04935 R34 2.63243 -0.00000 0.00005 -0.00008 -0.00003 2.63240 R35 2.04726 0.00020 0.00029 -0.00018 0.00011 2.04737 R36 2.63687 -0.00006 -0.00005 -0.00010 -0.00015 2.63672 R37 2.05186 0.00002 0.00003 0.00001 0.00004 2.05190 R38 2.63699 0.00014 0.00021 0.00010 0.00031 2.63730 R39 2.05105 -0.00003 -0.00003 -0.00002 -0.00005 2.05100 R40 2.05193 -0.00003 -0.00006 -0.00000 -0.00006 2.05188 R41 2.64938 0.00004 -0.00009 0.00002 -0.00007 2.64932 R42 2.65495 0.00003 -0.00004 -0.00001 -0.00005 2.65490 R43 2.63680 -0.00007 0.00010 -0.00010 -0.00000 2.63680 R44 2.04904 0.00016 0.00013 0.00013 0.00026 2.04930 R45 2.63194 0.00007 -0.00008 0.00005 -0.00003 2.63191 R46 2.04549 0.00029 0.00043 0.00017 0.00060 2.04608 R47 2.63517 0.00009 0.00005 0.00006 0.00011 2.63529 R48 2.05218 -0.00002 -0.00007 -0.00000 -0.00007 2.05211 R49 2.63843 -0.00014 -0.00010 -0.00009 -0.00019 2.63824 R50 2.05157 -0.00000 -0.00006 0.00001 -0.00004 2.05152 R51 2.05210 -0.00004 -0.00010 -0.00000 -0.00010 2.05199 R52 2.64996 -0.00011 0.00001 -0.00008 -0.00007 2.64989 R53 2.64863 0.00013 0.00042 0.00011 0.00053 2.64916 R54 2.63349 0.00008 0.00013 0.00004 0.00017 2.63366 R55 2.05142 0.00010 0.00023 0.00001 0.00024 2.05166 R56 2.63626 0.00002 0.00031 -0.00009 0.00023 2.63649 R57 2.05250 -0.00012 -0.00021 -0.00010 -0.00030 2.05220 R58 2.64016 -0.00004 0.00016 -0.00012 0.00004 2.64021 R59 2.05210 0.00003 0.00008 0.00001 0.00009 2.05219 R60 2.63593 0.00008 0.00017 0.00002 0.00019 2.63612 R61 2.05176 -0.00000 0.00004 -0.00004 -0.00000 2.05176 R62 2.05212 -0.00001 -0.00001 -0.00001 -0.00002 2.05210 R63 2.64040 0.00013 -0.00049 0.00014 -0.00036 2.64004 R64 2.64517 0.00041 0.00092 0.00025 0.00116 2.64633 R65 2.64602 -0.00023 -0.00050 0.00010 -0.00041 2.64561 R66 2.04957 -0.00041 -0.00075 -0.00007 -0.00082 2.04875 R67 2.63789 -0.00016 -0.00021 -0.00017 -0.00037 2.63752 R68 2.05200 -0.00004 0.00012 0.00001 0.00012 2.05212 R69 2.63659 -0.00005 0.00020 -0.00007 0.00013 2.63672 R70 2.05466 -0.00005 -0.00019 0.00001 -0.00017 2.05449 R71 2.63969 -0.00020 -0.00025 -0.00000 -0.00024 2.63945 R72 2.05409 0.00003 0.00008 0.00002 0.00010 2.05419 R73 2.05312 -0.00004 -0.00013 -0.00000 -0.00013 2.05299 A1 2.05258 0.00009 0.00693 -0.00301 0.00371 2.05629 A2 1.75482 -0.00032 -0.00888 0.00119 -0.00785 1.74696 A3 1.80924 0.00006 0.00578 -0.00117 0.00491 1.81414 A4 1.96179 0.00057 0.00529 -0.00038 0.00504 1.96683 A5 2.00531 -0.00015 -0.00820 0.00378 -0.00442 2.00089 A6 1.85253 -0.00034 -0.00152 -0.00065 -0.00223 1.85029 A7 1.84147 -0.00012 -0.00601 0.00072 -0.00548 1.83599 A8 1.86436 0.00008 -0.00210 0.00067 -0.00177 1.86259 A9 2.04549 0.00001 0.01153 -0.00219 0.01020 2.05568 A10 1.86034 0.00001 0.00000 -0.00023 -0.00009 1.86026 A11 1.90667 0.00015 -0.00207 0.00094 -0.00149 1.90518 A12 1.93508 -0.00014 -0.00239 0.00024 -0.00227 1.93282 A13 1.88064 0.00008 -0.00357 0.00060 -0.00333 1.87731 A14 1.94156 -0.00002 0.00119 0.00010 0.00107 1.94263 A15 1.97863 -0.00012 0.00595 -0.00122 0.00568 1.98431 A16 1.85086 -0.00007 -0.00081 -0.00007 -0.00073 1.85013 A17 1.89171 0.00003 -0.00281 0.00023 -0.00292 1.88879 A18 1.91499 0.00011 -0.00061 0.00045 -0.00039 1.91460 A19 1.93259 0.00007 -0.00444 0.00074 -0.00398 1.92862 A20 1.90795 -0.00010 0.00199 -0.00081 0.00121 1.90916 A21 1.95791 -0.00003 0.00514 -0.00078 0.00478 1.96269 A22 1.87615 -0.00001 0.00106 -0.00055 0.00057 1.87673 A23 1.88914 -0.00001 -0.00093 0.00014 -0.00100 1.88814 A24 1.89797 0.00010 -0.00300 0.00129 -0.00174 1.89623 A25 2.03065 0.00013 0.00449 -0.00064 0.00395 2.03460 A26 1.80778 0.00023 -0.00144 0.00104 -0.00001 1.80777 A27 1.75506 -0.00031 -0.00292 -0.00010 -0.00328 1.75179 A28 2.12783 -0.00035 0.01139 -0.00279 0.00858 2.13641 A29 1.87148 0.00024 -0.01103 0.00210 -0.00888 1.86260 A30 1.82632 0.00005 -0.00441 0.00100 -0.00348 1.82284 A31 1.68534 -0.00008 -0.01235 0.00283 -0.00725 1.67809 A32 1.48994 0.00017 0.00567 -0.00026 0.00544 1.49538 A33 3.02777 0.00058 -0.00543 0.00191 0.00008 3.02785 A34 3.00050 -0.00038 -0.02708 0.00272 -0.02437 2.97613 A35 1.56842 -0.00049 0.01474 -0.00589 0.00881 1.57722 A36 1.53790 0.00041 -0.00196 0.00242 -0.00361 1.53429 A37 2.14450 -0.00132 -0.00333 -0.00027 -0.00360 2.14090 A38 2.05096 0.00124 0.00303 0.00039 0.00341 2.05438 A39 2.08586 0.00007 0.00009 -0.00008 0.00001 2.08587 A40 2.09481 0.00020 0.00038 0.00027 0.00065 2.09546 A41 2.09446 -0.00017 -0.00022 -0.00017 -0.00039 2.09408 A42 2.09381 -0.00003 -0.00016 -0.00009 -0.00025 2.09356 A43 2.09978 -0.00016 -0.00035 -0.00011 -0.00046 2.09932 A44 2.07927 0.00009 0.00098 -0.00003 0.00095 2.08022 A45 2.10381 0.00007 -0.00060 0.00015 -0.00045 2.10335 A46 2.09849 -0.00020 -0.00044 -0.00013 -0.00057 2.09792 A47 2.08934 0.00008 0.00004 0.00003 0.00007 2.08942 A48 2.09535 0.00012 0.00040 0.00010 0.00050 2.09585 A49 2.09333 0.00011 0.00046 0.00011 0.00057 2.09390 A50 2.09089 -0.00005 -0.00017 -0.00009 -0.00026 2.09063 A51 2.09886 -0.00006 -0.00028 -0.00003 -0.00031 2.09854 A52 2.09404 -0.00003 -0.00015 -0.00006 -0.00021 2.09383 A53 2.09367 0.00008 0.00050 0.00003 0.00053 2.09420 A54 2.09545 -0.00005 -0.00035 0.00003 -0.00032 2.09514 A55 2.10149 -0.00001 0.00138 0.00015 0.00153 2.10302 A56 2.09817 -0.00008 -0.00193 0.00018 -0.00174 2.09642 A57 2.07988 0.00009 0.00023 -0.00011 0.00012 2.08000 A58 2.10169 0.00005 0.00002 0.00010 0.00012 2.10181 A59 2.10415 -0.00012 -0.00028 0.00004 -0.00024 2.10391 A60 2.07733 0.00007 0.00026 -0.00013 0.00013 2.07745 A61 2.09712 -0.00008 -0.00027 0.00006 -0.00022 2.09691 A62 2.09801 0.00008 -0.00013 0.00039 0.00026 2.09827 A63 2.08795 0.00000 0.00042 -0.00045 -0.00004 2.08791 A64 2.09586 -0.00004 -0.00015 0.00007 -0.00008 2.09579 A65 2.08900 -0.00001 -0.00025 -0.00002 -0.00028 2.08872 A66 2.09832 0.00005 0.00040 -0.00005 0.00036 2.09868 A67 2.10133 -0.00001 0.00008 0.00003 0.00011 2.10144 A68 2.08126 0.00000 0.00014 -0.00011 0.00003 2.08129 A69 2.10044 0.00000 -0.00021 0.00009 -0.00012 2.10032 A70 2.09036 -0.00001 0.00009 -0.00012 -0.00002 2.09033 A71 2.09566 -0.00000 0.00007 0.00001 0.00008 2.09574 A72 2.09715 0.00001 -0.00016 0.00011 -0.00005 2.09710 A73 2.12465 0.00030 0.00331 -0.00061 0.00271 2.12736 A74 2.07810 -0.00021 -0.00338 0.00066 -0.00271 2.07539 A75 2.07912 -0.00009 0.00031 -0.00029 0.00002 2.07914 A76 2.10236 0.00000 -0.00050 0.00019 -0.00031 2.10205 A77 2.10474 0.00013 0.00074 0.00005 0.00079 2.10554 A78 2.07609 -0.00013 -0.00024 -0.00025 -0.00049 2.07560 A79 2.09715 0.00008 0.00015 0.00015 0.00030 2.09745 A80 2.08914 -0.00001 0.00015 -0.00009 0.00007 2.08921 A81 2.09681 -0.00007 -0.00031 -0.00009 -0.00040 2.09641 A82 2.09608 0.00007 0.00021 0.00001 0.00023 2.09631 A83 2.08823 -0.00002 0.00000 0.00001 0.00001 2.08824 A84 2.09887 -0.00005 -0.00022 -0.00002 -0.00024 2.09863 A85 2.10147 -0.00002 -0.00034 0.00003 -0.00031 2.10116 A86 2.08517 -0.00001 -0.00005 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A105 2.09852 -0.00001 0.00071 -0.00009 0.00062 2.09914 A106 2.09356 -0.00002 -0.00018 -0.00006 -0.00024 2.09331 A107 2.09371 0.00004 0.00017 0.00007 0.00024 2.09394 A108 2.09590 -0.00002 0.00001 -0.00001 0.00000 2.09590 A109 2.16322 0.00045 0.01019 -0.00029 0.00994 2.17316 A110 2.04669 -0.00017 -0.01007 0.00039 -0.00964 2.03705 A111 2.07326 -0.00028 -0.00032 -0.00009 -0.00039 2.07287 A112 2.10465 0.00003 -0.00003 -0.00015 -0.00019 2.10446 A113 2.10239 -0.00003 -0.00088 0.00030 -0.00057 2.10182 A114 2.07603 0.00000 0.00091 -0.00015 0.00076 2.07679 A115 2.10735 0.00014 0.00023 0.00020 0.00042 2.10777 A116 2.09463 -0.00008 -0.00045 -0.00024 -0.00069 2.09395 A117 2.08118 -0.00006 0.00022 0.00004 0.00026 2.08144 A118 2.09894 0.00013 0.00043 0.00011 0.00054 2.09948 A119 2.08703 0.00001 -0.00001 0.00001 -0.00000 2.08703 A120 2.09721 -0.00013 -0.00042 -0.00012 -0.00053 2.09668 A121 2.09808 -0.00004 -0.00017 -0.00017 -0.00034 2.09773 A122 2.08889 0.00005 -0.00009 0.00028 0.00018 2.08907 A123 2.09622 -0.00001 0.00026 -0.00011 0.00015 2.09637 A124 2.08378 0.00002 -0.00019 0.00011 -0.00008 2.08370 A125 2.09993 -0.00005 -0.00012 -0.00005 -0.00017 2.09975 A126 2.09944 0.00003 0.00030 -0.00006 0.00024 2.09968 D1 1.57500 0.00015 -0.02861 0.00007 -0.02845 1.54655 D2 -2.73303 0.00014 -0.03214 0.00042 -0.03174 -2.76477 D3 -0.55106 0.00004 -0.02863 -0.00030 -0.02881 -0.57987 D4 -0.56003 -0.00039 -0.03251 0.00133 -0.03103 -0.59106 D5 1.41513 -0.00039 -0.03604 0.00168 -0.03433 1.38081 D6 -2.68609 -0.00049 -0.03253 0.00097 -0.03139 -2.71748 D7 -2.47378 0.00006 -0.02957 0.00197 -0.02747 -2.50125 D8 -0.49862 0.00005 -0.03310 0.00232 -0.03076 -0.52938 D9 1.68335 -0.00005 -0.02959 0.00160 -0.02783 1.65552 D10 0.04396 -0.00009 0.05973 -0.00785 0.05236 0.09632 D11 3.04788 -0.00045 0.03102 -0.00442 0.02698 3.07486 D12 3.01412 -0.00005 0.30841 -0.06886 0.23998 -3.02908 D13 2.06911 0.00000 0.05700 -0.00871 0.04848 2.11759 D14 -1.21016 -0.00036 0.02829 -0.00528 0.02310 -1.18705 D15 -1.24392 0.00003 0.30569 -0.06972 0.23610 -1.00781 D16 -2.09311 -0.00012 0.05286 -0.00698 0.04609 -2.04702 D17 0.91081 -0.00048 0.02415 -0.00355 0.02072 0.93152 D18 0.87705 -0.00008 0.30154 -0.06798 0.23371 1.11076 D19 -1.37342 0.00006 -0.01012 -0.00283 -0.01313 -1.38654 D20 1.70223 -0.00004 -0.01367 -0.00219 -0.01603 1.68620 D21 2.71223 -0.00015 -0.01552 0.00023 -0.01519 2.69704 D22 -0.49531 -0.00025 -0.01907 0.00087 -0.01809 -0.51340 D23 0.50624 -0.00009 -0.00751 -0.00385 -0.01130 0.49494 D24 -2.70129 -0.00019 -0.01106 -0.00321 -0.01421 -2.71550 D25 -0.60146 -0.00005 -0.00254 0.00799 0.00543 -0.59603 D26 2.63271 -0.00007 0.00133 0.00528 0.00659 2.63930 D27 1.66189 0.00002 0.00540 0.00576 0.01113 1.67302 D28 -1.38713 -0.00001 0.00927 0.00305 0.01229 -1.37484 D29 -2.44190 0.00039 0.00558 0.00733 0.01296 -2.42894 D30 0.79227 0.00037 0.00944 0.00462 0.01412 0.80639 D31 -2.86785 -0.00005 -0.03462 0.00923 -0.02531 -2.89316 D32 -0.84606 -0.00010 -0.03704 0.00954 -0.02756 -0.87363 D33 1.32195 -0.00007 -0.03231 0.00928 -0.02287 1.29908 D34 1.32346 -0.00001 -0.03305 0.00905 -0.02398 1.29948 D35 -2.93793 -0.00007 -0.03547 0.00937 -0.02623 -2.96417 D36 -0.76992 -0.00003 -0.03073 0.00911 -0.02154 -0.79146 D37 -0.72170 -0.00004 -0.03042 0.00862 -0.02165 -0.74334 D38 1.30009 -0.00009 -0.03284 0.00894 -0.02390 1.27620 D39 -2.81508 -0.00005 -0.02810 0.00868 -0.01920 -2.83428 D40 2.75900 0.00007 0.02693 -0.00246 0.02434 2.78333 D41 0.69518 0.00010 0.02708 -0.00173 0.02528 0.72046 D42 -1.41157 0.00007 0.02612 -0.00229 0.02353 -1.38804 D43 0.67193 0.00002 0.02964 -0.00260 0.02698 0.69891 D44 -1.39189 0.00005 0.02979 -0.00187 0.02793 -1.36396 D45 2.78454 0.00003 0.02883 -0.00244 0.02618 2.81072 D46 -1.34180 0.00003 0.03247 -0.00289 0.02968 -1.31212 D47 2.87757 0.00007 0.03262 -0.00215 0.03062 2.90819 D48 0.77082 0.00004 0.03166 -0.00272 0.02887 0.79969 D49 0.74855 0.00002 0.04181 -0.01104 0.03099 0.77954 D50 3.13262 -0.00014 0.06092 -0.01454 0.04674 -3.10382 D51 -1.26509 -0.00013 0.05493 -0.01322 0.04200 -1.22309 D52 2.88601 0.00008 0.03890 -0.01052 0.02839 2.91440 D53 -1.01311 -0.00009 0.05801 -0.01402 0.04414 -0.96897 D54 0.87237 -0.00007 0.05203 -0.01269 0.03940 0.91177 D55 -1.36396 0.00011 0.03805 -0.01040 0.02759 -1.33637 D56 1.02011 -0.00006 0.05716 -0.01390 0.04334 1.06345 D57 2.90559 -0.00004 0.05118 -0.01257 0.03860 2.94419 D58 -0.13932 0.00006 -0.06686 0.01282 -0.05470 -0.19402 D59 -1.94407 0.00009 0.00355 -0.01072 -0.00672 -1.95079 D60 3.02165 -0.00004 -0.09663 0.01933 -0.07592 2.94573 D61 -2.37519 -0.00007 -0.08337 0.01500 -0.06917 -2.44436 D62 2.10324 -0.00004 -0.01296 -0.00854 -0.02119 2.08206 D63 0.78578 -0.00017 -0.11314 0.02150 -0.09039 0.69539 D64 1.80795 -0.00010 -0.07532 0.01373 -0.06249 1.74546 D65 0.00320 -0.00007 -0.00491 -0.00981 -0.01450 -0.01130 D66 -1.31426 -0.00020 -0.10508 0.02024 -0.08370 -1.39797 D67 -0.53910 -0.00003 0.04521 -0.00882 0.03629 -0.50281 D68 2.65816 0.00012 0.03985 -0.00390 0.03585 2.69401 D69 1.79087 0.00008 0.06154 -0.01122 0.05030 1.84117 D70 -1.29506 0.00023 0.05618 -0.00630 0.04987 -1.24519 D71 -2.37076 0.00021 0.05023 -0.00939 0.04095 -2.32982 D72 0.82650 0.00036 0.04487 -0.00446 0.04051 0.86701 D73 -1.27096 0.00018 0.01565 0.00221 0.01772 -1.25324 D74 1.81099 0.00019 0.01211 0.00320 0.01518 1.82617 D75 2.88229 0.00008 0.01638 0.00211 0.01848 2.90076 D76 -0.31895 0.00010 0.01284 0.00310 0.01593 -0.30301 D77 0.59984 0.00033 0.01197 0.00357 0.01568 0.61552 D78 -2.60140 0.00035 0.00844 0.00456 0.01314 -2.58826 D79 1.38881 0.00012 -0.01719 0.00483 -0.01165 1.37715 D80 -1.74683 0.00018 -0.00585 0.00286 -0.00229 -1.74912 D81 -3.07617 0.00011 -0.08658 0.02825 -0.05818 -3.13436 D82 0.07138 0.00017 -0.07523 0.02627 -0.04882 0.02256 D83 -1.75662 0.00018 0.01570 -0.00242 0.01243 -1.74419 D84 1.39093 0.00025 0.02704 -0.00440 0.02180 1.41272 D85 3.08311 -0.00006 -0.00253 -0.00008 -0.00261 3.08050 D86 -0.07379 -0.00007 -0.00250 0.00057 -0.00192 -0.07571 D87 0.00873 0.00000 0.00097 -0.00075 0.00022 0.00895 D88 3.13501 -0.00001 0.00101 -0.00009 0.00092 3.13593 D89 -3.07845 0.00013 0.00225 0.00020 0.00245 -3.07600 D90 0.09054 0.00001 0.00073 0.00006 0.00079 0.09133 D91 -0.00050 -0.00002 -0.00132 0.00081 -0.00051 -0.00101 D92 -3.11469 -0.00015 -0.00284 0.00067 -0.00217 -3.11686 D93 -0.00949 0.00003 0.00006 0.00047 0.00053 -0.00896 D94 3.13124 -0.00000 0.00014 0.00004 0.00018 3.13141 D95 -3.13578 0.00004 0.00002 -0.00019 -0.00016 -3.13594 D96 0.00494 0.00001 0.00010 -0.00062 -0.00052 0.00443 D97 -0.00700 0.00002 0.00064 -0.00059 0.00004 -0.00695 D98 -3.13270 -0.00002 0.00038 -0.00031 0.00007 -3.13263 D99 3.10680 0.00014 0.00220 -0.00045 0.00175 3.10856 D100 -0.01890 0.00011 0.00194 -0.00017 0.00177 -0.01712 D101 0.00196 -0.00003 -0.00075 -0.00024 -0.00100 0.00096 D102 3.13817 -0.00002 -0.00013 -0.00038 -0.00050 3.13767 D103 -3.13876 -0.00001 -0.00083 0.00019 -0.00064 -3.13940 D104 -0.00255 0.00001 -0.00021 0.00006 -0.00015 -0.00269 D105 0.00628 0.00001 0.00040 0.00030 0.00071 0.00699 D106 -3.12993 -0.00000 -0.00023 0.00043 0.00021 -3.12972 D107 3.13191 0.00005 0.00066 0.00002 0.00068 3.13259 D108 -0.00430 0.00003 0.00003 0.00015 0.00019 -0.00411 D109 -3.06032 -0.00004 0.00397 -0.00160 0.00237 -3.05795 D110 0.07479 -0.00002 0.00374 -0.00111 0.00263 0.07742 D111 -0.01034 -0.00002 0.00002 0.00110 0.00112 -0.00921 D112 3.12477 -0.00000 -0.00020 0.00158 0.00138 3.12615 D113 3.06841 0.00003 -0.00410 0.00090 -0.00320 3.06521 D114 -0.05750 0.00006 -0.00484 0.00115 -0.00369 -0.06120 D115 0.01825 0.00001 -0.00035 -0.00178 -0.00213 0.01612 D116 -3.10766 0.00004 -0.00109 -0.00154 -0.00263 -3.11029 D117 -0.00193 0.00003 0.00051 0.00028 0.00079 -0.00113 D118 3.14065 0.00002 0.00053 0.00004 0.00057 3.14122 D119 -3.13713 0.00001 0.00074 -0.00019 0.00054 -3.13659 D120 0.00544 0.00001 0.00076 -0.00044 0.00032 0.00576 D121 -0.01400 -0.00000 0.00014 0.00110 0.00123 -0.01277 D122 -3.13665 -0.00000 -0.00036 0.00026 -0.00010 -3.13675 D123 3.11201 -0.00003 0.00087 0.00086 0.00173 3.11373 D124 -0.01064 -0.00003 0.00037 0.00002 0.00040 -0.01025 D125 0.00638 -0.00002 -0.00073 -0.00098 -0.00171 0.00466 D126 3.14099 -0.00000 -0.00020 -0.00021 -0.00041 3.14058 D127 -3.13620 -0.00002 -0.00075 -0.00074 -0.00149 -3.13769 D128 -0.00159 -0.00000 -0.00022 0.00003 -0.00018 -0.00178 D129 0.00159 0.00001 0.00041 0.00030 0.00070 0.00229 D130 -3.13302 -0.00001 -0.00012 -0.00048 -0.00060 -3.13362 D131 3.12402 0.00001 0.00091 0.00114 0.00205 3.12607 D132 -0.01058 -0.00001 0.00038 0.00037 0.00075 -0.00983 D133 -3.09540 0.00007 -0.00461 0.00307 -0.00153 -3.09693 D134 0.04720 0.00007 -0.00442 0.00309 -0.00131 0.04589 D135 -0.00951 -0.00009 0.00065 -0.00183 -0.00118 -0.01069 D136 3.13309 -0.00008 0.00084 -0.00180 -0.00096 3.13213 D137 3.09929 -0.00006 0.00572 -0.00351 0.00223 3.10151 D138 -0.02847 0.00006 0.00627 -0.00154 0.00474 -0.02373 D139 0.01189 0.00007 0.00042 0.00129 0.00171 0.01361 D140 -3.11587 0.00019 0.00097 0.00327 0.00423 -3.11164 D141 0.00149 0.00004 -0.00084 0.00101 0.00018 0.00166 D142 -3.13701 0.00001 -0.00099 0.00060 -0.00039 -3.13740 D143 -3.14110 0.00004 -0.00102 0.00098 -0.00003 -3.14113 D144 0.00359 0.00001 -0.00117 0.00057 -0.00060 0.00299 D145 -0.00630 -0.00001 -0.00131 0.00006 -0.00125 -0.00755 D146 -3.14016 0.00001 -0.00050 0.00032 -0.00018 -3.14033 D147 3.12140 -0.00013 -0.00185 -0.00193 -0.00377 3.11763 D148 -0.01245 -0.00011 -0.00105 -0.00166 -0.00270 -0.01516 D149 0.00425 0.00002 -0.00005 0.00036 0.00030 0.00455 D150 -3.14033 -0.00002 -0.00038 -0.00027 -0.00065 -3.14098 D151 -3.14046 0.00005 0.00010 0.00077 0.00087 -3.13958 D152 -0.00185 0.00000 -0.00023 0.00014 -0.00009 -0.00193 D153 -0.00184 -0.00003 0.00113 -0.00089 0.00023 -0.00160 D154 -3.14045 0.00001 0.00145 -0.00026 0.00119 -3.13925 D155 3.13197 -0.00005 0.00031 -0.00116 -0.00085 3.13112 D156 -0.00664 -0.00001 0.00064 -0.00053 0.00011 -0.00653 D157 3.08661 -0.00007 -0.00797 0.00056 -0.00742 3.07920 D158 -0.07225 -0.00005 -0.00686 -0.00013 -0.00699 -0.07924 D159 0.00513 -0.00011 -0.00456 -0.00044 -0.00500 0.00013 D160 3.12945 -0.00009 -0.00345 -0.00113 -0.00457 3.12487 D161 -3.08130 0.00009 0.00775 -0.00072 0.00702 -3.07429 D162 0.07722 0.00013 0.00529 -0.00007 0.00522 0.08244 D163 0.00235 0.00008 0.00419 0.00026 0.00445 0.00680 D164 -3.12231 0.00012 0.00173 0.00092 0.00265 -3.11966 D165 -0.00745 0.00005 0.00155 0.00023 0.00177 -0.00568 D166 3.13159 0.00004 0.00174 -0.00030 0.00143 3.13303 D167 -3.13178 0.00004 0.00045 0.00091 0.00136 -3.13042 D168 0.00727 0.00002 0.00064 0.00038 0.00102 0.00829 D169 -0.00751 -0.00000 -0.00078 0.00012 -0.00066 -0.00817 D170 -3.13585 -0.00001 -0.00294 0.00040 -0.00255 -3.13839 D171 3.11694 -0.00004 0.00173 -0.00054 0.00119 3.11814 D172 -0.01140 -0.00004 -0.00043 -0.00027 -0.00069 -0.01209 D173 0.00227 0.00003 0.00190 0.00017 0.00207 0.00434 D174 3.13754 -0.00001 0.00137 -0.00040 0.00097 3.13851 D175 -3.13677 0.00004 0.00171 0.00070 0.00240 -3.13436 D176 -0.00150 0.00001 0.00118 0.00013 0.00131 -0.00019 D177 0.00519 -0.00005 -0.00228 -0.00034 -0.00262 0.00257 D178 -3.13007 -0.00002 -0.00175 0.00023 -0.00152 -3.13159 D179 3.13346 -0.00005 -0.00012 -0.00061 -0.00073 3.13273 D180 -0.00180 -0.00002 0.00041 -0.00004 0.00036 -0.00143 D181 -3.11192 0.00013 0.01372 -0.00222 0.01138 -3.10055 D182 0.01306 0.00018 0.01394 -0.00268 0.01116 0.02422 D183 0.02363 0.00007 0.00201 -0.00021 0.00180 0.02543 D184 -3.13458 0.00012 0.00223 -0.00068 0.00159 -3.13299 D185 3.11479 -0.00011 -0.01167 0.00213 -0.00968 3.10511 D186 -0.01955 -0.00009 -0.01150 0.00227 -0.00934 -0.02889 D187 -0.02116 -0.00005 -0.00119 0.00026 -0.00091 -0.02207 D188 3.12768 -0.00004 -0.00101 0.00040 -0.00058 3.12710 D189 -0.00690 -0.00004 -0.00121 0.00021 -0.00102 -0.00792 D190 3.13312 0.00001 -0.00119 0.00073 -0.00046 3.13266 D191 -3.13213 -0.00009 -0.00141 0.00066 -0.00079 -3.13293 D192 0.00789 -0.00004 -0.00140 0.00118 -0.00023 0.00766 D193 0.00189 -0.00001 -0.00046 -0.00031 -0.00080 0.00110 D194 -3.13639 0.00001 0.00012 0.00015 0.00027 -3.13612 D195 3.13629 -0.00002 -0.00064 -0.00045 -0.00113 3.13516 D196 -0.00199 -0.00000 -0.00006 0.00002 -0.00007 -0.00206 D197 -0.01264 -0.00003 -0.00047 -0.00026 -0.00071 -0.01335 D198 3.13806 0.00002 -0.00042 0.00039 -0.00002 3.13804 D199 3.13053 -0.00007 -0.00048 -0.00078 -0.00127 3.12926 D200 -0.00196 -0.00003 -0.00044 -0.00013 -0.00058 -0.00254 D201 0.01511 0.00005 0.00128 0.00031 0.00160 0.01672 D202 -3.13558 0.00000 0.00124 -0.00034 0.00091 -3.13467 D203 -3.12980 0.00003 0.00071 -0.00016 0.00053 -3.12927 D204 0.00269 -0.00002 0.00066 -0.00081 -0.00016 0.00253 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.454464 0.001800 NO RMS Displacement 0.105107 0.001200 NO Predicted change in Energy=-4.849968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.448386 -0.077657 -1.168199 2 6 0 -0.767514 0.099855 -2.895982 3 1 0 -0.685642 -0.922686 -3.278617 4 1 0 -1.542113 0.594823 -3.490399 5 6 0 0.584159 0.810621 -3.063495 6 1 0 0.702034 1.050733 -4.126262 7 1 0 0.597988 1.769517 -2.533836 8 6 0 1.787209 -0.039703 -2.626766 9 1 0 2.707725 0.334636 -3.085127 10 1 0 1.645643 -1.070979 -2.966036 11 15 0 2.019088 -0.047337 -0.782448 12 46 0 0.044996 -0.350420 0.545998 13 6 0 -2.530949 -1.532232 -1.398374 14 6 0 -3.802786 -1.443638 -1.977030 15 6 0 -2.016695 -2.789589 -1.049505 16 6 0 -4.554118 -2.599015 -2.193385 17 1 0 -4.210175 -0.474498 -2.245016 18 6 0 -2.765959 -3.942696 -1.275698 19 1 0 -1.038398 -2.850385 -0.579279 20 6 0 -4.037848 -3.847852 -1.844365 21 1 0 -5.543722 -2.522909 -2.633811 22 1 0 -2.363482 -4.911056 -0.994857 23 1 0 -4.627071 -4.744516 -2.010918 24 6 0 -2.563657 1.356374 -0.985336 25 6 0 -2.258809 2.578395 -1.602629 26 6 0 -3.676626 1.278964 -0.133298 27 6 0 -3.057762 3.700013 -1.381601 28 1 0 -1.396037 2.666886 -2.253682 29 6 0 -4.475778 2.400350 0.077230 30 1 0 -3.910795 0.351297 0.375038 31 6 0 -4.169658 3.612375 -0.543243 32 1 0 -2.810332 4.640058 -1.865438 33 1 0 -5.330073 2.325406 0.742457 34 1 0 -4.791083 4.485843 -0.370452 35 6 0 3.523171 -1.054181 -0.543747 36 6 0 3.884431 -2.069904 -1.440009 37 6 0 4.303741 -0.847126 0.605869 38 6 0 5.011747 -2.856379 -1.200060 39 1 0 3.294422 -2.256792 -2.330502 40 6 0 5.429872 -1.632968 0.838302 41 1 0 4.017428 -0.083844 1.318435 42 6 0 5.787970 -2.637815 -0.062330 43 1 0 5.281993 -3.637066 -1.904854 44 1 0 6.024121 -1.463868 1.730963 45 1 0 6.665518 -3.249683 0.123783 46 6 0 2.576359 1.677893 -0.512835 47 6 0 3.849519 2.115567 -0.905067 48 6 0 1.673090 2.599644 0.034644 49 6 0 4.210932 3.452746 -0.751264 50 1 0 4.561750 1.406447 -1.315684 51 6 0 2.034020 3.939449 0.180097 52 1 0 0.694369 2.257366 0.357592 53 6 0 3.302984 4.366923 -0.210983 54 1 0 5.201739 3.781772 -1.050219 55 1 0 1.327075 4.643579 0.608199 56 1 0 3.588234 5.407658 -0.089609 57 6 0 -1.588503 -0.288238 1.773239 58 6 0 -2.459400 -1.359548 1.986748 59 6 0 -1.843448 0.926926 2.420878 60 6 0 -3.583010 -1.211048 2.808598 61 1 0 -2.283105 -2.314785 1.505267 62 6 0 -2.960639 1.076630 3.243975 63 1 0 -1.171734 1.768409 2.279571 64 6 0 -3.841661 0.009473 3.433312 65 1 0 -4.254519 -2.053117 2.956839 66 1 0 -3.144557 2.029251 3.734199 67 1 0 -4.715299 0.125961 4.068481 68 35 0 1.452899 -0.691167 2.589492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142740 0.0688257 0.0640318 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5586.2495555029 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5586.0273579611 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25035 LenP2D= 76416. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.78D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998955 -0.045694 -0.000434 -0.000254 Ang= -5.24 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36153141 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25035 LenP2D= 76416. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000185093 0.000035821 -0.000137332 2 6 0.000058858 -0.000060459 0.000049815 3 1 -0.000001070 -0.000024611 0.000032205 4 1 0.000014731 -0.000038182 0.000057092 5 6 0.000001317 0.000008489 -0.000148125 6 1 -0.000029806 0.000010079 -0.000001003 7 1 -0.000035926 0.000022734 -0.000085462 8 6 -0.000069301 -0.000017864 0.000045583 9 1 -0.000044835 -0.000003793 0.000030993 10 1 0.000044591 -0.000028250 -0.000024915 11 15 -0.000242228 -0.000309747 0.000040455 12 46 0.000297223 0.000258045 0.000504915 13 6 -0.000173645 -0.000346782 -0.000075672 14 6 0.000082540 0.000172926 0.000164564 15 6 0.000056608 0.000124314 -0.000067081 16 6 0.000026332 0.000115782 0.000006149 17 1 0.000058601 0.000060100 -0.000048730 18 6 0.000078941 -0.000010371 -0.000054401 19 1 -0.000038971 -0.000020980 0.000028805 20 6 -0.000103013 -0.000063241 0.000023068 21 1 -0.000001797 0.000008038 -0.000004342 22 1 -0.000001704 -0.000000675 -0.000000458 23 1 -0.000015965 -0.000017230 -0.000000439 24 6 -0.000015778 0.000029803 0.000067888 25 6 0.000041475 -0.000041040 0.000077771 26 6 -0.000196695 -0.000026828 -0.000132278 27 6 0.000045740 0.000036422 -0.000068923 28 1 0.000008787 0.000002559 -0.000037350 29 6 0.000049203 -0.000014311 0.000031046 30 1 0.000067695 -0.000115243 0.000008954 31 6 -0.000016437 0.000041818 0.000042435 32 1 -0.000005669 0.000004004 0.000011428 33 1 -0.000016308 -0.000005999 0.000001326 34 1 -0.000007413 0.000008530 0.000008433 35 6 0.000110210 -0.000004273 -0.000067134 36 6 -0.000032702 0.000017359 0.000001210 37 6 -0.000105308 0.000157110 -0.000105261 38 6 0.000040215 -0.000006648 0.000019245 39 1 0.000025473 0.000052333 0.000018913 40 6 0.000001591 -0.000050715 0.000053328 41 1 -0.000082544 0.000030864 0.000135922 42 6 -0.000001102 -0.000012666 -0.000039563 43 1 -0.000006894 -0.000008679 -0.000001304 44 1 0.000006524 0.000018055 -0.000007089 45 1 -0.000000643 -0.000005568 0.000009721 46 6 0.000027570 0.000159198 -0.000201964 47 6 -0.000016296 -0.000057883 0.000132658 48 6 -0.000094988 0.000050433 -0.000007930 49 6 -0.000040793 -0.000009175 -0.000023153 50 1 0.000110249 -0.000087062 0.000017274 51 6 0.000036938 -0.000012018 0.000009642 52 1 0.000183418 0.000017783 0.000068993 53 6 -0.000015886 -0.000062965 -0.000014028 54 1 0.000002781 0.000000126 0.000001456 55 1 -0.000044844 0.000000355 -0.000041739 56 1 0.000018727 0.000017825 0.000013396 57 6 -0.000182281 -0.000121739 -0.000012424 58 6 0.000080521 -0.000084422 -0.000072198 59 6 0.000170302 0.000104068 0.000005452 60 6 -0.000013985 0.000077704 0.000089222 61 1 -0.000093878 -0.000016072 -0.000004583 62 6 0.000020720 0.000003095 0.000013493 63 1 0.000022752 -0.000039535 -0.000122658 64 6 -0.000006779 -0.000000728 0.000001828 65 1 0.000027534 0.000020002 -0.000016394 66 1 0.000014924 -0.000008312 -0.000009697 67 1 0.000001347 -0.000021124 0.000001993 68 35 0.000106138 0.000089414 -0.000193040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504915 RMS 0.000087661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508304 RMS 0.000087235 Search for a local minimum. Step number 33 out of a maximum of 408 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 27 28 29 30 31 32 33 DE= 7.05D-05 DEPred=-4.85D-06 R=-1.45D+01 Trust test=-1.45D+01 RLast= 5.17D-01 DXMaxT set to 5.72D-01 ITU= -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00122 0.00324 0.00353 0.00531 Eigenvalues --- 0.00672 0.00783 0.01083 0.01232 0.01428 Eigenvalues --- 0.01518 0.01601 0.01642 0.01755 0.01881 Eigenvalues --- 0.01923 0.02017 0.02049 0.02055 0.02065 Eigenvalues --- 0.02076 0.02085 0.02093 0.02096 0.02100 Eigenvalues --- 0.02105 0.02106 0.02108 0.02113 0.02122 Eigenvalues --- 0.02124 0.02127 0.02132 0.02135 0.02137 Eigenvalues --- 0.02141 0.02142 0.02143 0.02144 0.02148 Eigenvalues --- 0.02149 0.02151 0.02155 0.02164 0.02166 Eigenvalues --- 0.02178 0.02184 0.02194 0.02197 0.02214 Eigenvalues --- 0.02240 0.02280 0.02393 0.02458 0.02594 Eigenvalues --- 0.02813 0.03033 0.03723 0.04096 0.04391 Eigenvalues --- 0.04639 0.04767 0.05471 0.05957 0.06132 Eigenvalues --- 0.07149 0.07402 0.07963 0.08287 0.08489 Eigenvalues --- 0.08729 0.09197 0.09900 0.10623 0.11290 Eigenvalues --- 0.12394 0.13067 0.14087 0.14691 0.14897 Eigenvalues --- 0.15744 0.15936 0.15962 0.15984 0.15990 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16004 Eigenvalues --- 0.16008 0.16010 0.16025 0.16036 0.16041 Eigenvalues --- 0.16062 0.16074 0.16144 0.16260 0.16691 Eigenvalues --- 0.16720 0.17992 0.19413 0.20254 0.21472 Eigenvalues --- 0.21876 0.21971 0.21997 0.22002 0.22005 Eigenvalues --- 0.22014 0.22023 0.22044 0.22057 0.22093 Eigenvalues --- 0.22242 0.22854 0.23192 0.23463 0.23506 Eigenvalues --- 0.23579 0.23772 0.24062 0.24377 0.24687 Eigenvalues --- 0.27062 0.27563 0.27724 0.28505 0.32415 Eigenvalues --- 0.33569 0.33817 0.34005 0.34086 0.34219 Eigenvalues --- 0.34271 0.34595 0.34808 0.35007 0.35041 Eigenvalues --- 0.35074 0.35094 0.35127 0.35185 0.35207 Eigenvalues --- 0.35244 0.35263 0.35266 0.35277 0.35286 Eigenvalues --- 0.35293 0.35370 0.35461 0.35474 0.35500 Eigenvalues --- 0.35566 0.35842 0.35934 0.36149 0.36358 Eigenvalues --- 0.36570 0.39486 0.40662 0.41154 0.41498 Eigenvalues --- 0.41654 0.41797 0.41823 0.41953 0.42113 Eigenvalues --- 0.42183 0.42728 0.44255 0.44941 0.45111 Eigenvalues --- 0.45245 0.45366 0.45546 0.45603 0.45737 Eigenvalues --- 0.45830 0.45908 0.46085 0.46230 0.46259 Eigenvalues --- 0.46308 0.46325 0.46382 0.46609 0.46767 Eigenvalues --- 0.46902 0.48564 0.49891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.97771803D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.03877 0.64255 0.00000 0.00000 0.31869 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09442049 RMS(Int)= 0.00368291 Iteration 2 RMS(Cart)= 0.00284409 RMS(Int)= 0.00007922 Iteration 3 RMS(Cart)= 0.00001146 RMS(Int)= 0.00007909 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52541 -0.00004 0.00143 -0.00265 -0.00121 3.52420 R2 4.32704 -0.00034 -0.00024 -0.00187 -0.00195 4.32510 R3 3.45397 -0.00005 -0.00038 -0.00035 -0.00073 3.45324 R4 3.45035 -0.00008 -0.00029 0.00068 0.00039 3.45074 R5 2.06897 0.00004 -0.00019 -0.00016 -0.00035 2.06862 R6 2.06865 0.00000 -0.00022 -0.00006 -0.00028 2.06836 R7 2.90322 0.00005 -0.00031 0.00170 0.00124 2.90446 R8 2.07097 0.00001 -0.00007 -0.00016 -0.00023 2.07074 R9 2.07028 0.00009 0.00047 0.00034 0.00081 2.07109 R10 2.90374 0.00002 -0.00036 0.00067 0.00018 2.90391 R11 2.06800 0.00005 0.00011 -0.00027 -0.00016 2.06783 R12 2.06895 0.00002 -0.00018 -0.00027 -0.00045 2.06850 R13 3.51272 -0.00007 -0.00065 0.00172 0.00097 3.51370 R14 4.53285 0.00016 -0.00111 -0.00235 -0.00336 4.52949 R15 3.44997 -0.00009 0.00031 0.00037 0.00068 3.45065 R16 3.46375 -0.00005 -0.00161 -0.00085 -0.00245 3.46130 R17 3.86277 0.00011 -0.00033 0.00079 0.00046 3.86323 R18 4.73344 0.00002 0.00098 0.00331 0.00430 4.73774 R19 2.64579 0.00020 0.00075 -0.00073 0.00001 2.64581 R20 2.65041 -0.00014 -0.00019 0.00033 0.00015 2.65056 R21 2.63629 -0.00005 -0.00017 0.00018 0.00001 2.63630 R22 2.05017 0.00008 0.00026 -0.00027 -0.00001 2.05016 R23 2.63359 0.00000 0.00014 -0.00006 0.00008 2.63366 R24 2.05440 0.00003 -0.00005 -0.00002 -0.00007 2.05432 R25 2.63747 0.00011 0.00033 -0.00039 -0.00006 2.63741 R26 2.05197 0.00000 -0.00004 -0.00002 -0.00006 2.05191 R27 2.63891 -0.00003 -0.00028 0.00045 0.00017 2.63908 R28 2.05153 -0.00000 -0.00000 0.00005 0.00004 2.05158 R29 2.05184 0.00000 0.00006 -0.00001 0.00004 2.05188 R30 2.65055 -0.00002 0.00010 -0.00032 -0.00021 2.65034 R31 2.65280 0.00000 -0.00048 0.00051 0.00003 2.65283 R32 2.63561 0.00006 -0.00011 0.00021 0.00010 2.63571 R33 2.04935 -0.00003 0.00021 -0.00026 -0.00005 2.04930 R34 2.63240 0.00001 0.00016 -0.00037 -0.00020 2.63220 R35 2.04737 0.00013 0.00014 -0.00021 -0.00007 2.04730 R36 2.63672 -0.00003 0.00020 -0.00041 -0.00021 2.63651 R37 2.05190 0.00001 -0.00002 0.00004 0.00002 2.05192 R38 2.63730 0.00005 -0.00021 0.00027 0.00006 2.63736 R39 2.05100 -0.00001 0.00001 -0.00001 0.00001 2.05100 R40 2.05188 -0.00000 0.00003 -0.00001 0.00002 2.05190 R41 2.64932 0.00000 0.00004 0.00032 0.00036 2.64968 R42 2.65490 0.00001 0.00006 -0.00015 -0.00009 2.65481 R43 2.63680 -0.00004 -0.00002 -0.00019 -0.00021 2.63660 R44 2.04930 0.00005 -0.00007 0.00007 -0.00001 2.04929 R45 2.63191 0.00005 0.00006 0.00012 0.00018 2.63209 R46 2.04608 -0.00013 -0.00043 0.00050 0.00007 2.04615 R47 2.63529 0.00000 -0.00006 0.00018 0.00012 2.63540 R48 2.05211 0.00001 0.00006 -0.00000 0.00005 2.05216 R49 2.63824 0.00002 0.00014 -0.00021 -0.00007 2.63817 R50 2.05152 -0.00001 0.00002 0.00003 0.00005 2.05157 R51 2.05199 0.00000 0.00006 -0.00002 0.00004 2.05204 R52 2.64989 -0.00014 0.00012 -0.00073 -0.00061 2.64929 R53 2.64916 -0.00000 -0.00056 0.00025 -0.00031 2.64885 R54 2.63366 -0.00003 -0.00024 0.00030 0.00006 2.63372 R55 2.05166 -0.00000 -0.00011 0.00016 0.00005 2.05172 R56 2.63649 0.00001 0.00004 -0.00039 -0.00035 2.63614 R57 2.05220 0.00015 0.00045 -0.00004 0.00041 2.05261 R58 2.64021 0.00002 0.00008 -0.00020 -0.00013 2.64008 R59 2.05219 -0.00000 -0.00006 0.00002 -0.00004 2.05214 R60 2.63612 0.00006 -0.00014 0.00025 0.00011 2.63623 R61 2.05176 0.00000 0.00000 -0.00004 -0.00003 2.05173 R62 2.05210 0.00000 0.00002 -0.00002 -0.00000 2.05210 R63 2.64004 0.00004 0.00055 -0.00030 0.00025 2.64029 R64 2.64633 0.00017 -0.00066 0.00068 0.00001 2.64634 R65 2.64561 -0.00006 -0.00012 0.00026 0.00013 2.64574 R66 2.04875 0.00001 0.00044 -0.00006 0.00039 2.04914 R67 2.63752 0.00003 0.00038 -0.00046 -0.00008 2.63743 R68 2.05212 -0.00003 -0.00001 -0.00015 -0.00016 2.05196 R69 2.63672 -0.00006 -0.00003 -0.00003 -0.00006 2.63666 R70 2.05449 0.00000 0.00010 0.00005 0.00015 2.05464 R71 2.63945 -0.00003 -0.00003 0.00006 0.00002 2.63947 R72 2.05419 0.00000 -0.00006 -0.00001 -0.00007 2.05412 R73 2.05299 -0.00000 0.00008 0.00001 0.00009 2.05307 A1 2.05629 0.00003 0.00159 -0.01007 -0.00825 2.04804 A2 1.74696 -0.00008 0.00384 0.00303 0.00681 1.75378 A3 1.81414 0.00016 -0.00434 0.00125 -0.00318 1.81097 A4 1.96683 0.00011 -0.00172 0.00134 -0.00042 1.96641 A5 2.00089 -0.00015 -0.00016 0.00804 0.00781 2.00870 A6 1.85029 -0.00007 0.00112 -0.00404 -0.00287 1.84743 A7 1.83599 0.00003 0.00370 0.00031 0.00404 1.84003 A8 1.86259 0.00000 0.00038 0.00263 0.00303 1.86562 A9 2.05568 -0.00004 -0.00574 -0.00390 -0.00972 2.04596 A10 1.86026 -0.00002 0.00028 -0.00064 -0.00038 1.85988 A11 1.90518 -0.00000 0.00056 0.00128 0.00187 1.90705 A12 1.93282 0.00003 0.00138 0.00054 0.00193 1.93475 A13 1.87731 -0.00002 0.00206 0.00083 0.00298 1.88028 A14 1.94263 0.00005 -0.00012 -0.00035 -0.00048 1.94216 A15 1.98431 -0.00001 -0.00436 -0.00047 -0.00494 1.97937 A16 1.85013 0.00000 0.00021 0.00006 0.00025 1.85038 A17 1.88879 -0.00002 0.00193 -0.00049 0.00146 1.89024 A18 1.91460 -0.00000 0.00069 0.00045 0.00119 1.91578 A19 1.92862 0.00002 0.00270 0.00030 0.00301 1.93163 A20 1.90916 0.00001 -0.00085 -0.00130 -0.00205 1.90711 A21 1.96269 -0.00004 -0.00311 -0.00066 -0.00392 1.95876 A22 1.87673 0.00000 -0.00008 -0.00079 -0.00090 1.87583 A23 1.88814 -0.00002 0.00047 -0.00011 0.00046 1.88860 A24 1.89623 0.00003 0.00098 0.00260 0.00358 1.89981 A25 2.03460 -0.00006 -0.00181 -0.00145 -0.00316 2.03144 A26 1.80777 -0.00017 -0.00104 0.00352 0.00246 1.81023 A27 1.75179 -0.00000 0.00157 -0.00130 0.00024 1.75202 A28 2.13641 0.00024 -0.00605 -0.00178 -0.00788 2.12853 A29 1.86260 0.00006 0.00754 -0.00034 0.00721 1.86982 A30 1.82284 -0.00010 0.00171 0.00155 0.00328 1.82612 A31 1.67809 0.00004 0.00142 0.00901 0.01001 1.68811 A32 1.49538 -0.00010 -0.00453 0.00355 -0.00159 1.49378 A33 3.02785 -0.00030 -0.00072 0.00146 -0.00000 3.02785 A34 2.97613 0.00033 0.01996 -0.00202 0.01773 2.99386 A35 1.57722 0.00026 -0.00178 -0.01031 -0.01189 1.56533 A36 1.53429 -0.00020 0.00279 -0.00388 -0.00013 1.53416 A37 2.14090 -0.00028 0.00052 -0.00118 -0.00066 2.14024 A38 2.05438 0.00019 -0.00071 0.00155 0.00084 2.05521 A39 2.08587 0.00009 0.00018 -0.00025 -0.00007 2.08580 A40 2.09546 -0.00007 -0.00048 0.00074 0.00026 2.09572 A41 2.09408 0.00006 0.00034 -0.00037 -0.00003 2.09404 A42 2.09356 0.00001 0.00012 -0.00035 -0.00022 2.09333 A43 2.09932 -0.00005 0.00016 -0.00030 -0.00014 2.09919 A44 2.08022 0.00004 -0.00036 -0.00013 -0.00049 2.07973 A45 2.10335 0.00000 0.00021 0.00045 0.00066 2.10401 A46 2.09792 -0.00004 0.00016 -0.00035 -0.00019 2.09773 A47 2.08942 0.00001 0.00010 -0.00009 0.00002 2.08943 A48 2.09585 0.00003 -0.00027 0.00044 0.00017 2.09602 A49 2.09390 0.00002 -0.00027 0.00036 0.00009 2.09400 A50 2.09063 -0.00001 0.00012 -0.00012 -0.00000 2.09062 A51 2.09854 -0.00001 0.00016 -0.00025 -0.00008 2.09846 A52 2.09383 0.00004 0.00024 -0.00019 0.00005 2.09389 A53 2.09420 0.00000 -0.00028 0.00038 0.00010 2.09431 A54 2.09514 -0.00004 0.00003 -0.00019 -0.00016 2.09498 A55 2.10302 0.00022 -0.00202 0.00311 0.00108 2.10410 A56 2.09642 -0.00025 0.00180 -0.00198 -0.00019 2.09623 A57 2.08000 0.00003 0.00024 -0.00061 -0.00037 2.07963 A58 2.10181 -0.00001 -0.00018 0.00039 0.00021 2.10202 A59 2.10391 0.00002 -0.00015 0.00004 -0.00011 2.10380 A60 2.07745 -0.00001 0.00032 -0.00042 -0.00010 2.07736 A61 2.09691 -0.00002 -0.00004 0.00031 0.00028 2.09718 A62 2.09827 0.00002 -0.00038 0.00075 0.00037 2.09864 A63 2.08791 0.00000 0.00042 -0.00106 -0.00064 2.08727 A64 2.09579 -0.00000 -0.00007 0.00012 0.00005 2.09584 A65 2.08872 -0.00001 0.00024 -0.00014 0.00009 2.08881 A66 2.09868 0.00001 -0.00017 0.00002 -0.00015 2.09853 A67 2.10144 0.00000 -0.00012 0.00013 0.00001 2.10145 A68 2.08129 -0.00001 0.00007 -0.00029 -0.00022 2.08107 A69 2.10032 0.00001 0.00002 0.00018 0.00021 2.10052 A70 2.09033 -0.00000 0.00012 -0.00030 -0.00018 2.09016 A71 2.09574 -0.00001 -0.00016 0.00015 -0.00000 2.09574 A72 2.09710 0.00001 0.00003 0.00015 0.00018 2.09728 A73 2.12736 -0.00035 -0.00175 0.00008 -0.00168 2.12568 A74 2.07539 0.00033 0.00169 0.00015 0.00184 2.07723 A75 2.07914 0.00002 0.00012 -0.00053 -0.00041 2.07873 A76 2.10205 0.00004 0.00019 0.00020 0.00039 2.10244 A77 2.10554 -0.00006 -0.00057 0.00071 0.00014 2.10568 A78 2.07560 0.00002 0.00039 -0.00092 -0.00053 2.07507 A79 2.09745 -0.00007 -0.00036 0.00037 0.00001 2.09746 A80 2.08921 0.00003 0.00009 -0.00046 -0.00037 2.08884 A81 2.09641 0.00004 0.00028 0.00005 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-0.00315 -0.00115 -0.01324 D173 0.00434 -0.00002 -0.00166 0.00102 -0.00064 0.00370 D174 3.13851 0.00001 -0.00054 -0.00037 -0.00091 3.13760 D175 -3.13436 -0.00002 -0.00176 0.00191 0.00016 -3.13420 D176 -0.00019 0.00001 -0.00063 0.00053 -0.00011 -0.00030 D177 0.00257 0.00001 0.00147 -0.00102 0.00045 0.00302 D178 -3.13159 -0.00001 0.00034 0.00037 0.00072 -3.13088 D179 3.13273 0.00001 0.00018 -0.00170 -0.00153 3.13120 D180 -0.00143 -0.00002 -0.00095 -0.00032 -0.00126 -0.00270 D181 -3.10055 0.00006 -0.00573 -0.00203 -0.00778 -3.10832 D182 0.02422 0.00006 -0.00520 -0.00049 -0.00569 0.01852 D183 0.02543 0.00003 0.00108 -0.00287 -0.00179 0.02364 D184 -3.13299 0.00002 0.00162 -0.00133 0.00029 -3.13270 D185 3.10511 -0.00004 0.00611 0.00104 0.00713 3.11224 D186 -0.02889 -0.00008 0.00534 0.00225 0.00758 -0.02131 D187 -0.02207 -0.00001 -0.00009 0.00176 0.00167 -0.02040 D188 3.12710 -0.00004 -0.00085 0.00297 0.00213 3.12923 D189 -0.00792 -0.00004 -0.00154 0.00248 0.00094 -0.00698 D190 3.13266 -0.00002 -0.00090 0.00264 0.00173 3.13440 D191 -3.13293 -0.00003 -0.00207 0.00096 -0.00111 -3.13404 D192 0.00766 -0.00001 -0.00143 0.00111 -0.00032 0.00734 D193 0.00110 -0.00002 -0.00045 -0.00025 -0.00071 0.00039 D194 -3.13612 -0.00002 -0.00076 0.00067 -0.00009 -3.13622 D195 3.13516 0.00002 0.00031 -0.00146 -0.00116 3.13400 D196 -0.00206 0.00002 0.00000 -0.00054 -0.00054 -0.00260 D197 -0.01335 0.00002 0.00098 -0.00093 0.00005 -0.01329 D198 3.13804 0.00003 0.00100 -0.00072 0.00028 3.13832 D199 3.12926 -0.00001 0.00034 -0.00108 -0.00074 3.12852 D200 -0.00254 0.00001 0.00036 -0.00087 -0.00051 -0.00305 D201 0.01672 0.00001 0.00001 -0.00018 -0.00017 0.01655 D202 -3.13467 -0.00000 -0.00001 -0.00039 -0.00040 -3.13507 D203 -3.12927 0.00001 0.00032 -0.00110 -0.00078 -3.13005 D204 0.00253 0.00000 0.00030 -0.00131 -0.00102 0.00152 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.382683 0.001800 NO RMS Displacement 0.093731 0.001200 NO Predicted change in Energy=-4.028972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.463825 -0.164004 -1.156623 2 6 0 -0.780994 -0.099047 -2.890829 3 1 0 -0.675450 -1.143382 -3.201515 4 1 0 -1.560353 0.337424 -3.523356 5 6 0 0.558127 0.627852 -3.092473 6 1 0 0.670549 0.829258 -4.163711 7 1 0 0.557644 1.606518 -2.599151 8 6 0 1.772751 -0.189176 -2.624974 9 1 0 2.686971 0.165468 -3.110580 10 1 0 1.634510 -1.237014 -2.909710 11 15 0 2.018149 -0.094140 -0.784323 12 46 0 0.042905 -0.256475 0.563712 13 6 0 -2.502694 -1.663493 -1.264257 14 6 0 -3.773282 -1.660952 -1.852373 15 6 0 -1.956283 -2.871018 -0.805292 16 6 0 -4.491101 -2.851271 -1.971103 17 1 0 -4.205985 -0.730335 -2.204121 18 6 0 -2.672147 -4.059877 -0.933682 19 1 0 -0.979160 -2.863055 -0.328894 20 6 0 -3.942575 -4.050281 -1.513552 21 1 0 -5.479785 -2.841106 -2.419896 22 1 0 -2.244789 -4.988790 -0.568833 23 1 0 -4.505614 -4.974273 -1.604129 24 6 0 -2.625099 1.243827 -1.094033 25 6 0 -2.369189 2.412284 -1.826303 26 6 0 -3.730680 1.206767 -0.229726 27 6 0 -3.207890 3.520085 -1.704998 28 1 0 -1.514447 2.469774 -2.491231 29 6 0 -4.569950 2.312924 -0.119213 30 1 0 -3.928756 0.323356 0.365315 31 6 0 -4.311600 3.471671 -0.852936 32 1 0 -2.997962 4.418620 -2.277351 33 1 0 -5.417963 2.269495 0.556774 34 1 0 -4.963907 4.334488 -0.757839 35 6 0 3.480078 -1.147188 -0.487416 36 6 0 3.769181 -2.254999 -1.296860 37 6 0 4.296521 -0.881827 0.624631 38 6 0 4.860671 -3.075253 -1.009648 39 1 0 3.150031 -2.488466 -2.156017 40 6 0 5.386381 -1.702632 0.904809 41 1 0 4.064637 -0.046045 1.272787 42 6 0 5.672937 -2.799349 0.089896 43 1 0 5.074995 -3.927197 -1.648049 44 1 0 6.008725 -1.487608 1.767988 45 1 0 6.522983 -3.437304 0.312597 46 6 0 2.642393 1.620230 -0.622578 47 6 0 3.924813 1.987780 -1.053561 48 6 0 1.781455 2.601991 -0.112938 49 6 0 4.337700 3.316583 -0.974667 50 1 0 4.604140 1.231328 -1.434465 51 6 0 2.193947 3.932723 -0.042356 52 1 0 0.796826 2.311350 0.241816 53 6 0 3.472223 4.290862 -0.471150 54 1 0 5.335651 3.591917 -1.302638 55 1 0 1.521127 4.684576 0.358685 56 1 0 3.797794 5.324863 -0.407323 57 6 0 -1.586454 -0.108215 1.789480 58 6 0 -2.424842 -1.178261 2.112329 59 6 0 -1.871225 1.155601 2.321223 60 6 0 -3.545070 -0.983521 2.929245 61 1 0 -2.224761 -2.170044 1.722251 62 6 0 -2.985066 1.351757 3.139009 63 1 0 -1.226114 1.998567 2.092502 64 6 0 -3.833177 0.283142 3.438470 65 1 0 -4.190599 -1.826059 3.164988 66 1 0 -3.192797 2.341096 3.538520 67 1 0 -4.704159 0.434885 4.069911 68 35 0 1.470811 -0.325732 2.623288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142596 0.0686280 0.0638848 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5582.8076343127 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5582.5858642551 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24986 LenP2D= 76299. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.79D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999100 0.042401 -0.001242 0.000604 Ang= 4.86 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36165438 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24986 LenP2D= 76299. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000504478 -0.000108398 0.000149605 2 6 0.000022871 0.000053169 -0.000040120 3 1 -0.000009612 -0.000063757 0.000032064 4 1 0.000027431 -0.000041333 -0.000028189 5 6 0.000014021 0.000039429 0.000008430 6 1 -0.000012186 0.000001362 0.000049472 7 1 0.000023005 0.000041780 -0.000001499 8 6 -0.000199044 -0.000186564 0.000005233 9 1 -0.000005207 0.000013389 -0.000042365 10 1 -0.000015981 0.000039318 0.000025457 11 15 0.000046895 -0.000145231 0.000153583 12 46 0.000743194 -0.000095194 -0.000072647 13 6 -0.000056881 -0.000495210 0.000008720 14 6 0.000057646 0.000189572 0.000130134 15 6 0.000117575 0.000245374 -0.000092375 16 6 -0.000012313 0.000156739 -0.000020598 17 1 -0.000013262 0.000034459 -0.000081218 18 6 0.000141581 -0.000050594 0.000045477 19 1 -0.000017184 -0.000001719 0.000085837 20 6 -0.000137543 -0.000103848 0.000001202 21 1 0.000012118 0.000004631 0.000015999 22 1 0.000012801 -0.000001355 -0.000014462 23 1 -0.000022047 -0.000005843 -0.000006278 24 6 0.000114592 0.000252757 0.000003908 25 6 0.000105327 -0.000013184 0.000002758 26 6 -0.000052928 -0.000052550 -0.000078282 27 6 -0.000008221 0.000045666 0.000001942 28 1 -0.000118557 -0.000005244 -0.000019920 29 6 0.000077855 0.000036521 0.000024997 30 1 0.000044969 -0.000150722 0.000014390 31 6 -0.000022440 0.000014187 0.000010746 32 1 -0.000014123 -0.000006706 0.000023245 33 1 -0.000015539 0.000006196 0.000003272 34 1 0.000000071 -0.000006723 0.000017285 35 6 -0.000009463 0.000027794 0.000199622 36 6 -0.000060630 0.000013369 -0.000106318 37 6 -0.000006728 0.000074270 -0.000043580 38 6 0.000011930 0.000032960 0.000026186 39 1 0.000085514 0.000033661 0.000049639 40 6 -0.000023947 -0.000058554 0.000025811 41 1 -0.000011708 -0.000036607 -0.000013779 42 6 -0.000038027 0.000019468 -0.000050345 43 1 -0.000000711 -0.000012505 -0.000022470 44 1 0.000003311 0.000012175 -0.000006871 45 1 0.000027702 -0.000006378 -0.000011010 46 6 0.000397639 0.000029175 -0.000478722 47 6 0.000047955 0.000026058 0.000113835 48 6 -0.000057277 -0.000108221 -0.000007836 49 6 -0.000076330 -0.000055378 0.000065695 50 1 -0.000076541 -0.000044572 0.000029165 51 6 -0.000074348 0.000060549 -0.000004443 52 1 -0.000224055 0.000267070 0.000067093 53 6 0.000006133 -0.000012245 -0.000008751 54 1 -0.000012091 0.000012009 0.000001522 55 1 0.000000550 0.000004886 -0.000008347 56 1 0.000012957 0.000019232 0.000009500 57 6 -0.000341775 0.000207150 -0.000137687 58 6 0.000086760 -0.000138374 -0.000063520 59 6 0.000189184 -0.000000464 0.000028875 60 6 -0.000023506 0.000017269 0.000120457 61 1 -0.000047303 0.000060510 -0.000116786 62 6 0.000050187 -0.000040936 0.000061345 63 1 -0.000044182 -0.000078537 -0.000054470 64 6 0.000003833 0.000001024 -0.000027296 65 1 0.000011913 0.000064202 -0.000001863 66 1 -0.000019099 0.000010919 -0.000010234 67 1 -0.000006192 -0.000013165 0.000035271 68 35 -0.000106065 -0.000028191 0.000024508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743194 RMS 0.000113386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089464 RMS 0.000110168 Search for a local minimum. Step number 34 out of a maximum of 408 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 28 31 32 33 34 DE= -1.23D-04 DEPred=-4.03D-05 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 9.6185D-01 1.5611D+00 Trust test= 3.05D+00 RLast= 5.20D-01 DXMaxT set to 9.62D-01 ITU= 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00137 0.00337 0.00359 0.00513 Eigenvalues --- 0.00670 0.00770 0.01110 0.01239 0.01434 Eigenvalues --- 0.01535 0.01606 0.01644 0.01766 0.01876 Eigenvalues --- 0.01915 0.02014 0.02049 0.02054 0.02065 Eigenvalues --- 0.02077 0.02085 0.02095 0.02099 0.02100 Eigenvalues --- 0.02104 0.02106 0.02110 0.02117 0.02123 Eigenvalues --- 0.02125 0.02128 0.02134 0.02136 0.02136 Eigenvalues --- 0.02141 0.02142 0.02144 0.02145 0.02148 Eigenvalues --- 0.02149 0.02152 0.02155 0.02164 0.02166 Eigenvalues --- 0.02177 0.02183 0.02191 0.02194 0.02214 Eigenvalues --- 0.02238 0.02285 0.02402 0.02480 0.02587 Eigenvalues --- 0.02789 0.03039 0.03748 0.04093 0.04393 Eigenvalues --- 0.04653 0.04784 0.05558 0.06002 0.06115 Eigenvalues --- 0.07151 0.07433 0.08073 0.08275 0.08505 Eigenvalues --- 0.08757 0.09119 0.10123 0.10266 0.11247 Eigenvalues --- 0.12364 0.13277 0.13917 0.14820 0.14997 Eigenvalues --- 0.15682 0.15936 0.15947 0.15972 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16008 0.16014 0.16025 0.16034 0.16049 Eigenvalues --- 0.16065 0.16091 0.16156 0.16291 0.16724 Eigenvalues --- 0.16802 0.18022 0.19289 0.20213 0.21461 Eigenvalues --- 0.21873 0.21969 0.21982 0.22002 0.22005 Eigenvalues --- 0.22014 0.22022 0.22042 0.22063 0.22090 Eigenvalues --- 0.22287 0.22850 0.23070 0.23455 0.23552 Eigenvalues --- 0.23588 0.23817 0.24076 0.24367 0.24672 Eigenvalues --- 0.26959 0.27468 0.28063 0.29146 0.32339 Eigenvalues --- 0.33424 0.33773 0.33990 0.34070 0.34222 Eigenvalues --- 0.34280 0.34591 0.34808 0.35005 0.35041 Eigenvalues --- 0.35074 0.35094 0.35127 0.35185 0.35204 Eigenvalues --- 0.35240 0.35259 0.35266 0.35270 0.35279 Eigenvalues --- 0.35287 0.35367 0.35446 0.35470 0.35492 Eigenvalues --- 0.35557 0.35833 0.35916 0.36216 0.36393 Eigenvalues --- 0.36778 0.39384 0.40758 0.41164 0.41492 Eigenvalues --- 0.41656 0.41811 0.41840 0.42009 0.42121 Eigenvalues --- 0.42148 0.42580 0.44360 0.44937 0.45114 Eigenvalues --- 0.45254 0.45324 0.45539 0.45703 0.45735 Eigenvalues --- 0.45861 0.45917 0.46076 0.46244 0.46285 Eigenvalues --- 0.46315 0.46348 0.46387 0.46609 0.46762 Eigenvalues --- 0.46897 0.49350 0.50562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.93115025D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89229 0.33866 0.06989 -0.01025 -0.24624 RFO-DIIS coefs: -0.47093 0.31236 0.11422 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00470170 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00002215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52420 -0.00003 -0.00016 -0.00002 -0.00018 3.52402 R2 4.32510 -0.00003 -0.00064 0.00026 -0.00035 4.32474 R3 3.45324 0.00011 -0.00002 0.00025 0.00024 3.45347 R4 3.45074 0.00015 0.00003 0.00017 0.00021 3.45094 R5 2.06862 0.00007 0.00005 -0.00000 0.00005 2.06867 R6 2.06836 -0.00002 -0.00000 -0.00001 -0.00001 2.06835 R7 2.90446 -0.00006 -0.00003 -0.00006 -0.00009 2.90437 R8 2.07074 0.00004 -0.00002 0.00008 0.00006 2.07080 R9 2.07109 0.00002 0.00002 -0.00003 -0.00001 2.07108 R10 2.90391 -0.00003 0.00021 -0.00028 -0.00011 2.90380 R11 2.06783 -0.00000 -0.00016 0.00005 -0.00010 2.06773 R12 2.06850 -0.00002 -0.00006 0.00004 -0.00001 2.06848 R13 3.51370 -0.00009 0.00034 -0.00017 0.00016 3.51386 R14 4.52949 0.00031 -0.00103 0.00137 0.00035 4.52983 R15 3.45065 -0.00006 0.00006 -0.00012 -0.00006 3.45060 R16 3.46130 0.00029 -0.00014 0.00067 0.00053 3.46183 R17 3.86323 -0.00003 0.00095 -0.00070 0.00025 3.86348 R18 4.73774 0.00006 0.00026 -0.00043 -0.00018 4.73756 R19 2.64581 0.00007 -0.00011 0.00014 0.00003 2.64583 R20 2.65056 -0.00022 -0.00007 -0.00029 -0.00036 2.65020 R21 2.63630 -0.00006 -0.00004 -0.00005 -0.00010 2.63620 R22 2.05016 0.00004 -0.00001 -0.00004 -0.00004 2.05012 R23 2.63366 0.00007 -0.00001 0.00015 0.00013 2.63380 R24 2.05432 -0.00001 0.00009 -0.00010 -0.00001 2.05431 R25 2.63741 0.00013 -0.00001 0.00012 0.00011 2.63751 R26 2.05191 0.00002 0.00004 -0.00002 0.00002 2.05193 R27 2.63908 -0.00010 0.00004 -0.00014 -0.00009 2.63899 R28 2.05158 -0.00000 -0.00001 0.00001 0.00000 2.05158 R29 2.05188 -0.00001 -0.00003 0.00001 -0.00002 2.05186 R30 2.65034 -0.00003 -0.00008 -0.00004 -0.00012 2.65021 R31 2.65283 0.00007 -0.00001 0.00005 0.00004 2.65288 R32 2.63571 -0.00001 -0.00000 0.00000 0.00000 2.63571 R33 2.04930 0.00007 0.00018 -0.00000 0.00018 2.04948 R34 2.63220 0.00004 -0.00001 0.00002 0.00000 2.63220 R35 2.04730 0.00016 -0.00005 0.00022 0.00017 2.04747 R36 2.63651 0.00003 -0.00003 0.00003 0.00000 2.63651 R37 2.05192 -0.00000 0.00001 -0.00001 -0.00000 2.05192 R38 2.63736 0.00005 0.00003 0.00002 0.00005 2.63741 R39 2.05100 -0.00001 -0.00002 -0.00000 -0.00002 2.05098 R40 2.05190 -0.00001 -0.00003 0.00000 -0.00002 2.05188 R41 2.64968 -0.00009 0.00006 -0.00010 -0.00004 2.64964 R42 2.65481 0.00004 -0.00003 0.00009 0.00006 2.65487 R43 2.63660 -0.00002 -0.00007 0.00004 -0.00004 2.63656 R44 2.04929 0.00010 0.00007 0.00004 0.00011 2.04940 R45 2.63209 0.00002 0.00005 -0.00004 0.00001 2.63210 R46 2.04615 -0.00001 0.00017 0.00002 0.00018 2.04633 R47 2.63540 0.00003 0.00005 0.00000 0.00005 2.63545 R48 2.05216 -0.00001 -0.00003 0.00000 -0.00003 2.05213 R49 2.63817 -0.00003 -0.00011 0.00004 -0.00007 2.63810 R50 2.05157 -0.00000 -0.00001 0.00001 -0.00001 2.05157 R51 2.05204 -0.00002 -0.00005 0.00000 -0.00004 2.05200 R52 2.64929 0.00015 -0.00017 0.00026 0.00010 2.64938 R53 2.64885 -0.00003 0.00007 -0.00016 -0.00009 2.64876 R54 2.63372 -0.00005 0.00007 -0.00007 -0.00000 2.63372 R55 2.05172 0.00008 -0.00003 0.00013 0.00010 2.05182 R56 2.63614 0.00012 -0.00001 0.00011 0.00010 2.63624 R57 2.05261 -0.00030 0.00001 -0.00037 -0.00036 2.05225 R58 2.64008 -0.00004 0.00000 -0.00004 -0.00004 2.64004 R59 2.05214 0.00001 0.00004 -0.00002 0.00003 2.05217 R60 2.63623 -0.00003 0.00013 -0.00010 0.00004 2.63627 R61 2.05173 0.00001 0.00000 0.00001 0.00001 2.05174 R62 2.05210 0.00001 -0.00001 0.00002 0.00001 2.05210 R63 2.64029 0.00005 -0.00005 0.00007 0.00002 2.64031 R64 2.64634 -0.00004 0.00023 -0.00032 -0.00009 2.64625 R65 2.64574 -0.00012 -0.00003 -0.00012 -0.00015 2.64559 R66 2.04914 -0.00012 -0.00016 0.00000 -0.00016 2.04898 R67 2.63743 0.00001 -0.00023 0.00013 -0.00011 2.63733 R68 2.05196 -0.00002 -0.00008 0.00005 -0.00003 2.05193 R69 2.63666 -0.00007 -0.00003 0.00004 0.00002 2.63667 R70 2.05464 -0.00004 -0.00008 0.00002 -0.00006 2.05458 R71 2.63947 -0.00003 -0.00008 -0.00002 -0.00010 2.63938 R72 2.05412 0.00001 0.00005 -0.00003 0.00003 2.05414 R73 2.05307 -0.00003 -0.00005 0.00001 -0.00004 2.05303 A1 2.04804 0.00010 -0.00036 0.00124 0.00095 2.04899 A2 1.75378 -0.00015 -0.00045 -0.00020 -0.00064 1.75314 A3 1.81097 0.00002 0.00003 -0.00021 -0.00022 1.81074 A4 1.96641 0.00020 0.00075 0.00103 0.00176 1.96817 A5 2.00870 -0.00004 -0.00021 -0.00086 -0.00109 2.00761 A6 1.84743 -0.00016 0.00023 -0.00119 -0.00096 1.84647 A7 1.84003 -0.00005 -0.00014 -0.00009 -0.00023 1.83980 A8 1.86562 -0.00005 0.00010 -0.00019 -0.00011 1.86551 A9 2.04596 0.00008 -0.00006 0.00037 0.00034 2.04630 A10 1.85988 0.00001 -0.00001 0.00011 0.00010 1.85998 A11 1.90705 0.00001 0.00011 -0.00026 -0.00015 1.90690 A12 1.93475 -0.00001 -0.00000 0.00004 0.00002 1.93477 A13 1.88028 0.00004 -0.00019 0.00012 -0.00007 1.88021 A14 1.94216 0.00001 0.00006 0.00012 0.00018 1.94234 A15 1.97937 -0.00011 -0.00006 -0.00042 -0.00049 1.97888 A16 1.85038 -0.00002 0.00014 -0.00013 0.00001 1.85039 A17 1.89024 0.00003 -0.00016 0.00017 0.00001 1.89025 A18 1.91578 0.00005 0.00021 0.00016 0.00038 1.91616 A19 1.93163 0.00002 0.00015 -0.00014 0.00002 1.93164 A20 1.90711 -0.00001 -0.00026 -0.00007 -0.00034 1.90677 A21 1.95876 -0.00005 0.00002 0.00007 0.00011 1.95887 A22 1.87583 -0.00000 -0.00000 0.00005 0.00005 1.87588 A23 1.88860 -0.00000 0.00025 -0.00058 -0.00034 1.88826 A24 1.89981 0.00005 -0.00016 0.00068 0.00052 1.90032 A25 2.03144 0.00011 -0.00067 0.00117 0.00055 2.03198 A26 1.81023 -0.00017 0.00086 -0.00130 -0.00046 1.80976 A27 1.75202 -0.00018 -0.00011 -0.00071 -0.00081 1.75122 A28 2.12853 0.00005 -0.00017 0.00024 0.00008 2.12861 A29 1.86982 0.00034 -0.00019 0.00128 0.00107 1.87089 A30 1.82612 -0.00023 0.00032 -0.00104 -0.00072 1.82540 A31 1.68811 -0.00019 0.00071 -0.00161 -0.00091 1.68720 A32 1.49378 0.00018 -0.00024 0.00150 0.00105 1.49484 A33 3.02785 0.00028 0.00092 0.00200 0.00284 3.03069 A34 2.99386 0.00004 0.00041 0.00068 0.00108 2.99494 A35 1.56533 -0.00009 -0.00173 -0.00034 -0.00197 1.56336 A36 1.53416 0.00010 0.00121 0.00050 0.00181 1.53597 A37 2.14024 -0.00050 -0.00038 -0.00090 -0.00128 2.13896 A38 2.05521 0.00041 0.00037 0.00082 0.00119 2.05640 A39 2.08580 0.00009 -0.00002 0.00004 0.00003 2.08583 A40 2.09572 -0.00004 0.00017 -0.00004 0.00013 2.09585 A41 2.09404 -0.00003 -0.00015 -0.00003 -0.00018 2.09386 A42 2.09333 0.00007 -0.00001 0.00007 0.00005 2.09339 A43 2.09919 -0.00002 -0.00010 0.00003 -0.00007 2.09912 A44 2.07973 0.00004 0.00000 0.00006 0.00006 2.07979 A45 2.10401 -0.00001 0.00009 -0.00007 0.00002 2.10404 A46 2.09773 -0.00004 -0.00012 -0.00003 -0.00015 2.09758 A47 2.08943 0.00003 0.00006 0.00002 0.00007 2.08951 A48 2.09602 0.00002 0.00006 0.00001 0.00007 2.09610 A49 2.09400 -0.00001 0.00012 -0.00003 0.00008 2.09408 A50 2.09062 0.00001 -0.00007 0.00004 -0.00002 2.09060 A51 2.09846 0.00000 -0.00005 -0.00001 -0.00006 2.09840 A52 2.09389 0.00003 -0.00005 0.00003 -0.00003 2.09386 A53 2.09431 0.00001 0.00001 0.00011 0.00012 2.09443 A54 2.09498 -0.00004 0.00004 -0.00013 -0.00009 2.09489 A55 2.10410 0.00009 -0.00036 0.00029 -0.00006 2.10403 A56 2.09623 -0.00017 0.00034 -0.00042 -0.00008 2.09615 A57 2.07963 0.00008 -0.00004 0.00018 0.00014 2.07977 A58 2.10202 -0.00001 0.00001 -0.00004 -0.00003 2.10199 A59 2.10380 -0.00001 0.00006 -0.00021 -0.00015 2.10365 A60 2.07736 0.00002 -0.00008 0.00025 0.00017 2.07753 A61 2.09718 -0.00007 0.00004 -0.00016 -0.00012 2.09706 A62 2.09864 0.00002 0.00028 -0.00012 0.00016 2.09881 A63 2.08727 0.00006 -0.00033 0.00028 -0.00005 2.08722 A64 2.09584 -0.00002 0.00005 -0.00010 -0.00005 2.09579 A65 2.08881 -0.00001 -0.00005 -0.00000 -0.00005 2.08876 A66 2.09853 0.00003 -0.00001 0.00010 0.00010 2.09863 A67 2.10145 -0.00001 0.00001 -0.00001 0.00000 2.10145 A68 2.08107 0.00000 0.00000 0.00001 0.00001 2.08108 A69 2.10052 0.00001 0.00000 -0.00002 -0.00001 2.10051 A70 2.09016 0.00004 -0.00007 0.00012 0.00005 2.09021 A71 2.09574 -0.00001 0.00003 -0.00002 0.00001 2.09575 A72 2.09728 -0.00003 0.00004 -0.00010 -0.00006 2.09722 A73 2.12568 -0.00009 -0.00010 0.00019 0.00009 2.12577 A74 2.07723 0.00005 0.00017 -0.00026 -0.00011 2.07712 A75 2.07873 0.00004 -0.00018 0.00015 -0.00003 2.07870 A76 2.10244 -0.00001 0.00008 -0.00010 -0.00002 2.10242 A77 2.10568 -0.00003 0.00012 -0.00001 0.00011 2.10578 A78 2.07507 0.00004 -0.00020 0.00011 -0.00008 2.07499 A79 2.09746 -0.00003 0.00013 -0.00010 0.00003 2.09749 A80 2.08884 0.00005 -0.00014 0.00017 0.00002 2.08886 A81 2.09674 -0.00002 0.00001 -0.00007 -0.00006 2.09668 A82 2.09628 -0.00000 0.00003 0.00001 0.00005 2.09633 A83 2.08816 0.00001 -0.00000 -0.00001 -0.00001 2.08815 A84 2.09873 -0.00001 -0.00003 -0.00000 -0.00003 2.09870 A85 2.10149 -0.00001 -0.00002 -0.00001 -0.00002 2.10147 A86 2.08491 -0.00001 -0.00002 -0.00002 -0.00004 2.08488 A87 2.09675 0.00002 0.00003 0.00003 0.00006 2.09681 A88 2.08989 0.00001 -0.00005 0.00004 -0.00002 2.08987 A89 2.09602 -0.00001 0.00006 -0.00004 0.00002 2.09604 A90 2.09727 0.00000 -0.00001 0.00000 -0.00001 2.09726 A91 2.12939 -0.00095 0.00033 -0.00195 -0.00163 2.12776 A92 2.06956 0.00109 -0.00028 0.00199 0.00171 2.07126 A93 2.08287 -0.00015 -0.00003 -0.00014 -0.00016 2.08271 A94 2.09850 0.00016 0.00003 0.00025 0.00028 2.09878 A95 2.09155 -0.00005 -0.00008 -0.00006 -0.00015 2.09141 A96 2.09299 -0.00011 0.00006 -0.00019 -0.00013 2.09285 A97 2.10008 -0.00001 0.00007 -0.00012 -0.00006 2.10003 A98 2.08072 0.00015 -0.00009 0.00038 0.00030 2.08101 A99 2.10224 -0.00014 0.00002 -0.00024 -0.00022 2.10202 A100 2.09645 -0.00006 0.00004 -0.00020 -0.00017 2.09628 A101 2.09080 0.00004 -0.00008 0.00017 0.00009 2.09089 A102 2.09593 0.00002 0.00004 0.00004 0.00008 2.09601 A103 2.09474 0.00008 -0.00005 0.00020 0.00015 2.09488 A104 2.08983 -0.00004 -0.00003 -0.00006 -0.00009 2.08974 A105 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-0.00096 -1.27118 D52 2.87625 0.00010 0.00051 -0.00061 -0.00009 2.87615 D53 -1.01878 0.00010 0.00056 -0.00052 0.00004 -1.01874 D54 0.86619 -0.00025 0.00110 -0.00220 -0.00111 0.86509 D55 -1.37341 0.00011 0.00056 -0.00050 0.00006 -1.37336 D56 1.01475 0.00012 0.00061 -0.00041 0.00019 1.01494 D57 2.89972 -0.00023 0.00114 -0.00209 -0.00096 2.89876 D58 -0.13980 -0.00002 0.00026 0.00058 0.00090 -0.13890 D59 -1.97944 -0.00006 -0.00219 -0.00013 -0.00236 -1.98180 D60 3.02253 -0.00008 0.00084 0.00013 0.00085 3.02338 D61 -2.38137 0.00007 -0.00020 0.00104 0.00092 -2.38045 D62 2.06217 0.00003 -0.00265 0.00033 -0.00233 2.05984 D63 0.78096 0.00001 0.00038 0.00059 0.00088 0.78183 D64 1.80305 0.00004 -0.00033 0.00115 0.00089 1.80394 D65 -0.03660 -0.00000 -0.00279 0.00044 -0.00236 -0.03896 D66 -1.31781 -0.00002 0.00025 0.00070 0.00085 -1.31697 D67 -0.53677 -0.00010 -0.00196 -0.00019 -0.00215 -0.53892 D68 2.66515 -0.00014 0.00052 -0.00183 -0.00130 2.66385 D69 1.79770 -0.00007 -0.00213 0.00036 -0.00177 1.79594 D70 -1.28356 -0.00012 0.00035 -0.00127 -0.00092 -1.28448 D71 -2.36590 0.00023 -0.00223 0.00135 -0.00089 -2.36679 D72 0.83603 0.00018 0.00026 -0.00029 -0.00004 0.83599 D73 -1.24658 0.00015 0.00023 0.00159 0.00184 -1.24474 D74 1.83845 0.00008 0.00053 -0.00048 0.00007 1.83852 D75 2.90792 -0.00002 0.00109 0.00009 0.00117 2.90909 D76 -0.29023 -0.00009 0.00140 -0.00198 -0.00060 -0.29083 D77 0.62577 -0.00015 0.00120 -0.00032 0.00088 0.62665 D78 -2.57239 -0.00022 0.00151 -0.00239 -0.00089 -2.57328 D79 1.39143 -0.00002 0.00067 0.00044 0.00100 1.39243 D80 -1.74069 0.00000 0.00183 0.00017 0.00189 -1.73880 D81 -3.03823 -0.00001 0.00314 0.00086 0.00400 -3.03423 D82 0.11284 0.00002 0.00431 0.00059 0.00489 0.11773 D83 -1.75481 -0.00001 -0.00013 0.00053 0.00051 -1.75430 D84 1.39626 0.00002 0.00104 0.00026 0.00140 1.39766 D85 3.08091 -0.00001 -0.00026 -0.00068 -0.00094 3.07996 D86 -0.07510 -0.00004 -0.00001 -0.00109 -0.00111 -0.07621 D87 0.00742 0.00000 0.00021 -0.00009 0.00013 0.00754 D88 3.13460 -0.00002 0.00046 -0.00050 -0.00004 3.13456 D89 -3.07654 0.00003 0.00037 0.00059 0.00095 -3.07558 D90 0.08920 -0.00000 0.00061 -0.00050 0.00011 0.08931 D91 0.00025 -0.00002 -0.00013 -0.00004 -0.00016 0.00008 D92 -3.11720 -0.00005 0.00011 -0.00112 -0.00101 -3.11821 D93 -0.00815 0.00001 -0.00003 0.00012 0.00008 -0.00807 D94 3.13180 -0.00000 -0.00017 0.00025 0.00007 3.13187 D95 -3.13533 0.00003 -0.00028 0.00053 0.00025 -3.13508 D96 0.00462 0.00002 -0.00042 0.00066 0.00024 0.00486 D97 -0.00720 0.00002 -0.00014 0.00013 -0.00001 -0.00721 D98 -3.13347 0.00000 0.00015 0.00005 0.00020 -3.13327 D99 3.10991 0.00006 -0.00039 0.00123 0.00084 3.11076 D100 -0.01636 0.00004 -0.00009 0.00115 0.00106 -0.01530 D101 0.00117 -0.00000 -0.00024 -0.00002 -0.00026 0.00091 D102 3.13754 -0.00001 -0.00013 -0.00004 -0.00018 3.13737 D103 -3.13877 0.00001 -0.00009 -0.00015 -0.00025 -3.13902 D104 -0.00240 0.00000 0.00001 -0.00017 -0.00016 -0.00257 D105 0.00650 -0.00001 0.00032 -0.00010 0.00022 0.00672 D106 -3.12987 -0.00001 0.00022 -0.00008 0.00014 -3.12973 D107 3.13270 0.00001 0.00003 -0.00002 0.00001 3.13271 D108 -0.00367 0.00001 -0.00008 0.00000 -0.00008 -0.00374 D109 -3.06360 -0.00003 0.00085 -0.00126 -0.00041 -3.06401 D110 0.07296 -0.00005 0.00048 -0.00141 -0.00093 0.07203 D111 -0.00816 -0.00002 0.00015 -0.00064 -0.00049 -0.00865 D112 3.12841 -0.00005 -0.00022 -0.00079 -0.00101 3.12740 D113 3.07141 0.00005 -0.00155 0.00174 0.00020 3.07160 D114 -0.05556 0.00001 -0.00073 0.00156 0.00083 -0.05473 D115 0.01557 0.00004 -0.00081 0.00109 0.00028 0.01584 D116 -3.11140 -0.00001 0.00000 0.00090 0.00090 -3.11049 D117 -0.00169 -0.00000 0.00039 -0.00006 0.00033 -0.00137 D118 3.14107 0.00000 -0.00010 0.00018 0.00008 3.14114 D119 -3.13833 0.00003 0.00075 0.00009 0.00084 -3.13749 D120 0.00443 0.00003 0.00026 0.00033 0.00059 0.00502 D121 -0.01322 -0.00002 0.00095 -0.00085 0.00010 -0.01311 D122 -3.13703 -0.00002 0.00026 -0.00008 0.00018 -3.13686 D123 3.11384 0.00002 0.00014 -0.00067 -0.00052 3.11332 D124 -0.00997 0.00003 -0.00055 0.00010 -0.00044 -0.01042 D125 0.00422 0.00001 -0.00026 0.00031 0.00005 0.00427 D126 3.14055 0.00001 -0.00017 0.00008 -0.00009 3.14045 D127 -3.13855 0.00001 0.00023 0.00007 0.00030 -3.13824 D128 -0.00222 0.00001 0.00032 -0.00016 0.00016 -0.00206 D129 0.00324 -0.00000 -0.00041 0.00014 -0.00027 0.00297 D130 -3.13309 0.00000 -0.00050 0.00038 -0.00012 -3.13321 D131 3.12686 -0.00001 0.00029 -0.00063 -0.00034 3.12651 D132 -0.00947 -0.00000 0.00020 -0.00040 -0.00020 -0.00967 D133 -3.09213 -0.00005 0.00154 -0.00170 -0.00016 -3.09230 D134 0.05034 -0.00004 0.00128 -0.00118 0.00009 0.05043 D135 -0.01092 -0.00000 -0.00094 -0.00008 -0.00102 -0.01194 D136 3.13155 0.00001 -0.00120 0.00044 -0.00076 3.13079 D137 3.09608 0.00004 -0.00155 0.00171 0.00015 3.09623 D138 -0.02732 0.00004 -0.00086 0.00160 0.00073 -0.02659 D139 0.01318 0.00000 0.00086 0.00011 0.00097 0.01415 D140 -3.11023 -0.00000 0.00155 0.00000 0.00155 -3.10867 D141 0.00215 0.00000 0.00036 0.00003 0.00038 0.00253 D142 -3.13682 -0.00000 0.00017 0.00007 0.00024 -3.13657 D143 -3.14031 -0.00001 0.00062 -0.00048 0.00013 -3.14018 D144 0.00391 -0.00001 0.00043 -0.00044 -0.00001 0.00390 D145 -0.00671 0.00000 -0.00020 -0.00010 -0.00030 -0.00701 D146 -3.14013 -0.00001 0.00005 -0.00032 -0.00026 -3.14039 D147 3.11661 0.00001 -0.00090 0.00002 -0.00088 3.11573 D148 -0.01681 -0.00000 -0.00065 -0.00020 -0.00085 -0.01766 D149 0.00448 0.00000 0.00032 -0.00001 0.00030 0.00479 D150 -3.14047 -0.00001 -0.00022 -0.00003 -0.00025 -3.14072 D151 -3.13975 0.00000 0.00050 -0.00005 0.00045 -3.13931 D152 -0.00153 -0.00000 -0.00003 -0.00007 -0.00011 -0.00163 D153 -0.00220 -0.00000 -0.00040 0.00005 -0.00035 -0.00255 D154 -3.14043 0.00000 0.00014 0.00007 0.00021 -3.14022 D155 3.13116 0.00000 -0.00065 0.00027 -0.00038 3.13078 D156 -0.00707 0.00001 -0.00011 0.00028 0.00017 -0.00689 D157 3.08506 -0.00002 0.00003 -0.00185 -0.00182 3.08324 D158 -0.07453 -0.00003 -0.00006 -0.00192 -0.00197 -0.07650 D159 0.00045 0.00001 -0.00026 0.00017 -0.00010 0.00035 D160 3.12405 0.00000 -0.00035 0.00010 -0.00025 3.12380 D161 -3.08029 0.00008 -0.00001 0.00195 0.00195 -3.07834 D162 0.07963 0.00001 0.00026 0.00047 0.00073 0.08037 D163 0.00628 -0.00001 0.00030 -0.00013 0.00017 0.00646 D164 -3.11698 -0.00009 0.00057 -0.00161 -0.00104 -3.11802 D165 -0.00543 -0.00001 -0.00001 -0.00012 -0.00013 -0.00555 D166 3.13249 0.00000 -0.00012 0.00025 0.00013 3.13262 D167 -3.12901 0.00000 0.00009 -0.00006 0.00003 -3.12899 D168 0.00890 0.00001 -0.00003 0.00032 0.00029 0.00919 D169 -0.00804 0.00001 -0.00007 0.00004 -0.00003 -0.00806 D170 -3.13628 -0.00002 0.00013 -0.00056 -0.00043 -3.13671 D171 3.11500 0.00008 -0.00034 0.00155 0.00121 3.11621 D172 -0.01324 0.00006 -0.00014 0.00095 0.00080 -0.01244 D173 0.00370 -0.00000 0.00024 0.00004 0.00028 0.00397 D174 3.13760 0.00002 -0.00010 0.00057 0.00046 3.13807 D175 -3.13420 -0.00001 0.00035 -0.00034 0.00001 -3.13419 D176 -0.00030 0.00001 0.00001 0.00019 0.00020 -0.00010 D177 0.00302 0.00000 -0.00020 0.00000 -0.00020 0.00282 D178 -3.13088 -0.00002 0.00014 -0.00053 -0.00039 -3.13126 D179 3.13120 0.00003 -0.00041 0.00061 0.00020 3.13141 D180 -0.00270 0.00001 -0.00006 0.00008 0.00002 -0.00268 D181 -3.10832 0.00008 0.00068 0.00024 0.00091 -3.10741 D182 0.01852 0.00005 0.00103 0.00038 0.00140 0.01993 D183 0.02364 0.00005 -0.00051 0.00052 0.00001 0.02365 D184 -3.13270 0.00003 -0.00016 0.00066 0.00050 -3.13219 D185 3.11224 -0.00005 -0.00061 0.00008 -0.00054 3.11170 D186 -0.02131 -0.00008 -0.00043 -0.00023 -0.00067 -0.02198 D187 -0.02040 -0.00002 0.00047 -0.00016 0.00031 -0.02009 D188 3.12923 -0.00006 0.00065 -0.00047 0.00018 3.12941 D189 -0.00698 -0.00005 0.00032 -0.00053 -0.00022 -0.00720 D190 3.13440 -0.00004 0.00059 -0.00068 -0.00009 3.13431 D191 -3.13404 -0.00002 -0.00002 -0.00067 -0.00070 -3.13474 D192 0.00734 -0.00001 0.00025 -0.00082 -0.00057 0.00677 D193 0.00039 -0.00001 -0.00025 -0.00017 -0.00042 -0.00004 D194 -3.13622 -0.00001 0.00001 -0.00021 -0.00021 -3.13642 D195 3.13400 0.00003 -0.00043 0.00014 -0.00029 3.13371 D196 -0.00260 0.00002 -0.00017 0.00009 -0.00008 -0.00268 D197 -0.01329 0.00001 -0.00009 0.00019 0.00010 -0.01319 D198 3.13832 0.00002 -0.00008 0.00007 0.00000 3.13832 D199 3.12852 0.00000 -0.00037 0.00034 -0.00003 3.12849 D200 -0.00305 0.00001 -0.00035 0.00022 -0.00013 -0.00318 D201 0.01655 0.00002 0.00006 0.00016 0.00021 0.01676 D202 -3.13507 0.00001 0.00004 0.00027 0.00032 -3.13475 D203 -3.13005 0.00002 -0.00020 0.00020 -0.00000 -3.13005 D204 0.00152 0.00001 -0.00022 0.00032 0.00010 0.00162 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.023036 0.001800 NO RMS Displacement 0.004727 0.001200 NO Predicted change in Energy=-8.557872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.463514 -0.163273 -1.155423 2 6 0 -0.781078 -0.097449 -2.889649 3 1 0 -0.676448 -1.141715 -3.200964 4 1 0 -1.560350 0.340057 -3.521558 5 6 0 0.558560 0.628334 -3.091506 6 1 0 0.671237 0.828989 -4.162890 7 1 0 0.558918 1.607294 -2.598776 8 6 0 1.772048 -0.190022 -2.623571 9 1 0 2.686862 0.163790 -3.108543 10 1 0 1.632639 -1.237525 -2.908940 11 15 0 2.017044 -0.095356 -0.782761 12 46 0 0.041824 -0.255519 0.565894 13 6 0 -2.504541 -1.661231 -1.265596 14 6 0 -3.772991 -1.655236 -1.858317 15 6 0 -1.962639 -2.870233 -0.805758 16 6 0 -4.493303 -2.843625 -1.980625 17 1 0 -4.202102 -0.723232 -2.210719 18 6 0 -2.680946 -4.057316 -0.937638 19 1 0 -0.986825 -2.865124 -0.326662 20 6 0 -3.949284 -4.044297 -1.521882 21 1 0 -5.480303 -2.830727 -2.433065 22 1 0 -2.257161 -4.987516 -0.571891 23 1 0 -4.514128 -4.966920 -1.614987 24 6 0 -2.624214 1.245137 -1.092041 25 6 0 -2.366554 2.414664 -1.821858 26 6 0 -3.731022 1.207052 -0.229314 27 6 0 -3.205101 3.522545 -1.700223 28 1 0 -1.510185 2.472975 -2.484772 29 6 0 -4.569976 2.313399 -0.118286 30 1 0 -3.930048 0.322968 0.364574 31 6 0 -4.310146 3.473148 -0.849947 32 1 0 -2.993822 4.421920 -2.270758 33 1 0 -5.418873 2.269361 0.556535 34 1 0 -4.962314 4.336014 -0.754487 35 6 0 3.477914 -1.149967 -0.486371 36 6 0 3.764528 -2.259280 -1.294603 37 6 0 4.295549 -0.884720 0.624866 38 6 0 4.855422 -3.080410 -1.007723 39 1 0 3.144054 -2.493205 -2.152755 40 6 0 5.384791 -1.706454 0.904741 41 1 0 4.064745 -0.048529 1.273039 42 6 0 5.669337 -2.804185 0.090553 43 1 0 5.067953 -3.933397 -1.645307 44 1 0 6.008157 -1.491307 1.767149 45 1 0 6.518772 -3.442967 0.313108 46 6 0 2.644805 1.618156 -0.622376 47 6 0 3.927614 1.981120 -1.056247 48 6 0 1.787591 2.603642 -0.113784 49 6 0 4.344620 3.308869 -0.981416 50 1 0 4.604241 1.221690 -1.436183 51 6 0 2.204105 3.933391 -0.047320 52 1 0 0.802421 2.317258 0.242349 53 6 0 3.482671 4.286886 -0.479152 54 1 0 5.342825 3.580474 -1.311766 55 1 0 1.533955 4.688233 0.352594 56 1 0 3.811058 5.320206 -0.418791 57 6 0 -1.587303 -0.107759 1.792251 58 6 0 -2.423944 -1.179117 2.115321 59 6 0 -1.874833 1.155724 2.323175 60 6 0 -3.544936 -0.986081 2.931455 61 1 0 -2.221384 -2.170692 1.726223 62 6 0 -2.989227 1.350204 3.140514 63 1 0 -1.231230 1.999738 2.094155 64 6 0 -3.835578 0.280275 3.440026 65 1 0 -4.189093 -1.829600 3.167295 66 1 0 -3.198866 2.339376 3.539479 67 1 0 -4.707199 0.430634 4.070876 68 35 0 1.474115 -0.323891 2.622339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142651 0.0685846 0.0638677 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5582.3586858665 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5582.1369489191 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24980 LenP2D= 76289. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.79D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000086 -0.000039 0.000466 Ang= -0.05 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36166676 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24980 LenP2D= 76289. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000332149 -0.000113322 0.000033611 2 6 -0.000014811 0.000055740 -0.000013796 3 1 -0.000008488 -0.000040764 0.000035773 4 1 0.000037999 -0.000047216 -0.000038318 5 6 0.000028779 0.000026468 0.000040607 6 1 -0.000012478 -0.000000842 0.000031703 7 1 0.000012229 0.000014909 -0.000010087 8 6 -0.000181178 -0.000163863 -0.000010222 9 1 -0.000028682 0.000022256 -0.000025829 10 1 -0.000036461 0.000009188 0.000003467 11 15 0.000026690 -0.000013091 0.000091281 12 46 0.000602905 -0.000075611 0.000018509 13 6 -0.000053584 -0.000374948 -0.000006393 14 6 0.000117207 0.000181046 0.000135635 15 6 0.000050535 0.000177233 -0.000072589 16 6 -0.000016873 0.000118360 -0.000022833 17 1 0.000002139 0.000044187 -0.000064668 18 6 0.000117459 -0.000070141 -0.000003066 19 1 -0.000007436 -0.000001265 0.000076149 20 6 -0.000138297 -0.000077768 -0.000000884 21 1 0.000006232 -0.000001214 0.000010524 22 1 0.000005707 0.000002894 -0.000005403 23 1 -0.000010760 -0.000001055 0.000004126 24 6 0.000108038 0.000181076 -0.000019602 25 6 0.000055650 0.000002262 0.000025647 26 6 -0.000077682 -0.000060122 -0.000113397 27 6 -0.000021819 0.000045130 -0.000007505 28 1 -0.000045857 0.000001827 -0.000030358 29 6 0.000066311 0.000043784 0.000035047 30 1 0.000033379 -0.000100807 0.000055052 31 6 -0.000013516 0.000006794 0.000020556 32 1 -0.000006132 -0.000002961 0.000015387 33 1 -0.000008542 0.000007792 -0.000000592 34 1 0.000002227 0.000001945 0.000014223 35 6 0.000052178 -0.000083995 0.000110985 36 6 -0.000069588 0.000065364 -0.000051901 37 6 -0.000015816 0.000087701 -0.000090285 38 6 -0.000009755 0.000008674 0.000014228 39 1 0.000065920 0.000038150 0.000017281 40 6 -0.000014396 -0.000036730 0.000012930 41 1 -0.000050438 -0.000031445 0.000077789 42 6 -0.000004480 0.000006146 -0.000027231 43 1 -0.000000368 -0.000017014 -0.000013779 44 1 0.000004274 0.000003967 -0.000007733 45 1 0.000009761 -0.000008284 0.000000402 46 6 0.000311248 0.000039597 -0.000351682 47 6 -0.000019135 0.000014664 0.000100243 48 6 -0.000074939 -0.000100581 0.000078701 49 6 -0.000047306 -0.000064953 0.000071948 50 1 -0.000055358 -0.000009687 0.000012579 51 6 -0.000085048 0.000051091 0.000002418 52 1 -0.000120006 0.000171357 0.000029555 53 6 0.000036226 -0.000011549 -0.000034920 54 1 -0.000001770 0.000004695 -0.000001057 55 1 -0.000003443 -0.000001632 -0.000009090 56 1 0.000009312 0.000012309 0.000004975 57 6 -0.000325657 0.000210930 -0.000066791 58 6 0.000044055 -0.000132656 -0.000061212 59 6 0.000052889 0.000007707 0.000063525 60 6 -0.000001969 0.000018366 0.000084896 61 1 -0.000011899 0.000020474 -0.000056275 62 6 0.000082660 -0.000010804 0.000010457 63 1 -0.000045440 -0.000049286 -0.000059434 64 6 0.000013753 -0.000013832 -0.000005526 65 1 0.000021679 0.000043743 0.000008970 66 1 -0.000017479 0.000006201 -0.000003377 67 1 -0.000001786 -0.000007474 0.000017307 68 35 0.000013377 -0.000029115 -0.000080655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602905 RMS 0.000089125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705743 RMS 0.000078393 Search for a local minimum. Step number 35 out of a maximum of 408 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 28 31 32 33 34 35 DE= -1.24D-05 DEPred=-8.56D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.6176D+00 5.6159D-02 Trust test= 1.45D+00 RLast= 1.87D-02 DXMaxT set to 9.62D-01 ITU= 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00149 0.00324 0.00354 0.00528 Eigenvalues --- 0.00675 0.00747 0.01103 0.01199 0.01443 Eigenvalues --- 0.01564 0.01610 0.01644 0.01762 0.01901 Eigenvalues --- 0.01920 0.01995 0.02026 0.02052 0.02058 Eigenvalues --- 0.02077 0.02082 0.02087 0.02096 0.02100 Eigenvalues --- 0.02103 0.02108 0.02111 0.02117 0.02121 Eigenvalues --- 0.02124 0.02128 0.02134 0.02136 0.02137 Eigenvalues --- 0.02141 0.02141 0.02144 0.02145 0.02148 Eigenvalues --- 0.02150 0.02154 0.02155 0.02163 0.02164 Eigenvalues --- 0.02176 0.02182 0.02187 0.02195 0.02212 Eigenvalues --- 0.02241 0.02296 0.02398 0.02472 0.02617 Eigenvalues --- 0.02793 0.03034 0.03836 0.04179 0.04469 Eigenvalues --- 0.04647 0.04787 0.05512 0.06001 0.06418 Eigenvalues --- 0.07193 0.07450 0.07821 0.08282 0.08539 Eigenvalues --- 0.08805 0.09135 0.10092 0.10469 0.11148 Eigenvalues --- 0.12386 0.12428 0.13877 0.14307 0.15001 Eigenvalues --- 0.15660 0.15933 0.15966 0.15977 0.15991 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16011 0.16016 0.16024 0.16034 0.16040 Eigenvalues --- 0.16063 0.16093 0.16162 0.16273 0.16706 Eigenvalues --- 0.16755 0.18030 0.19471 0.20258 0.21462 Eigenvalues --- 0.21878 0.21963 0.21997 0.22004 0.22007 Eigenvalues --- 0.22015 0.22035 0.22047 0.22064 0.22094 Eigenvalues --- 0.22340 0.22745 0.22858 0.23451 0.23539 Eigenvalues --- 0.23599 0.23741 0.24220 0.24334 0.24415 Eigenvalues --- 0.26791 0.27115 0.27885 0.28688 0.29823 Eigenvalues --- 0.33409 0.33666 0.33940 0.34078 0.34213 Eigenvalues --- 0.34253 0.34539 0.34789 0.34885 0.35012 Eigenvalues --- 0.35041 0.35075 0.35095 0.35128 0.35185 Eigenvalues --- 0.35209 0.35245 0.35266 0.35268 0.35279 Eigenvalues --- 0.35289 0.35370 0.35435 0.35465 0.35484 Eigenvalues --- 0.35535 0.35787 0.35910 0.36055 0.36268 Eigenvalues --- 0.36496 0.38113 0.40671 0.41094 0.41469 Eigenvalues --- 0.41650 0.41738 0.41824 0.41974 0.42079 Eigenvalues --- 0.42283 0.42600 0.43313 0.44952 0.45119 Eigenvalues --- 0.45177 0.45291 0.45545 0.45597 0.45744 Eigenvalues --- 0.45755 0.45927 0.46122 0.46235 0.46291 Eigenvalues --- 0.46298 0.46362 0.46388 0.46609 0.46680 Eigenvalues --- 0.46838 0.46906 0.49982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.61898030D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90586 -0.76283 0.16956 0.12835 -0.45872 RFO-DIIS coefs: -0.47191 0.15088 0.13399 -0.10522 0.31004 Iteration 1 RMS(Cart)= 0.01178261 RMS(Int)= 0.00006583 Iteration 2 RMS(Cart)= 0.00006022 RMS(Int)= 0.00005950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52402 0.00001 -0.00011 0.00034 0.00022 3.52424 R2 4.32474 -0.00007 -0.00123 0.00043 -0.00087 4.32388 R3 3.45347 0.00008 0.00056 0.00023 0.00079 3.45426 R4 3.45094 0.00015 0.00037 0.00035 0.00072 3.45166 R5 2.06867 0.00005 0.00008 0.00001 0.00009 2.06876 R6 2.06835 -0.00002 -0.00004 0.00002 -0.00002 2.06833 R7 2.90437 -0.00002 -0.00019 0.00008 -0.00003 2.90434 R8 2.07080 0.00003 0.00007 0.00003 0.00010 2.07090 R9 2.07108 0.00002 0.00016 -0.00010 0.00006 2.07114 R10 2.90380 0.00002 0.00016 0.00026 0.00045 2.90426 R11 2.06773 0.00003 -0.00038 0.00026 -0.00012 2.06761 R12 2.06848 -0.00002 -0.00002 -0.00001 -0.00002 2.06846 R13 3.51386 -0.00010 0.00050 -0.00054 0.00001 3.51387 R14 4.52983 0.00032 -0.00051 0.00206 0.00151 4.53135 R15 3.45060 -0.00001 -0.00019 0.00023 0.00004 3.45064 R16 3.46183 0.00016 0.00085 0.00013 0.00098 3.46281 R17 3.86348 -0.00013 0.00220 -0.00232 -0.00013 3.86335 R18 4.73756 0.00006 -0.00074 0.00115 0.00041 4.73797 R19 2.64583 0.00013 0.00022 0.00009 0.00031 2.64615 R20 2.65020 -0.00014 -0.00112 0.00014 -0.00098 2.64921 R21 2.63620 -0.00005 -0.00033 0.00011 -0.00021 2.63599 R22 2.05012 0.00005 -0.00012 0.00005 -0.00007 2.05005 R23 2.63380 0.00004 0.00037 -0.00003 0.00034 2.63413 R24 2.05431 -0.00002 0.00004 -0.00011 -0.00007 2.05424 R25 2.63751 0.00012 0.00028 0.00002 0.00030 2.63782 R26 2.05193 0.00001 0.00007 -0.00003 0.00004 2.05197 R27 2.63899 -0.00008 -0.00017 -0.00005 -0.00023 2.63876 R28 2.05158 -0.00000 0.00002 -0.00001 0.00001 2.05159 R29 2.05186 -0.00000 -0.00008 0.00004 -0.00004 2.05182 R30 2.65021 0.00000 -0.00044 0.00024 -0.00021 2.65001 R31 2.65288 0.00003 -0.00015 0.00015 0.00000 2.65288 R32 2.63571 0.00000 0.00000 0.00001 0.00001 2.63573 R33 2.04948 0.00001 0.00035 -0.00015 0.00020 2.04968 R34 2.63220 0.00005 0.00002 0.00004 0.00006 2.63226 R35 2.04747 0.00010 0.00025 0.00013 0.00038 2.04785 R36 2.63651 0.00002 -0.00006 0.00003 -0.00003 2.63648 R37 2.05192 -0.00000 0.00004 -0.00003 0.00001 2.05193 R38 2.63741 0.00003 0.00019 -0.00006 0.00012 2.63753 R39 2.05098 -0.00000 -0.00007 0.00003 -0.00004 2.05095 R40 2.05188 -0.00000 -0.00008 0.00004 -0.00004 2.05183 R41 2.64964 -0.00008 0.00012 -0.00013 -0.00002 2.64962 R42 2.65487 0.00003 0.00003 -0.00001 0.00002 2.65488 R43 2.63656 -0.00000 -0.00020 0.00010 -0.00010 2.63646 R44 2.04940 0.00007 0.00034 -0.00007 0.00027 2.04967 R45 2.63210 0.00003 0.00014 -0.00000 0.00014 2.63224 R46 2.04633 -0.00009 0.00061 -0.00036 0.00025 2.04659 R47 2.63545 0.00000 0.00019 -0.00005 0.00013 2.63559 R48 2.05213 -0.00000 -0.00006 0.00003 -0.00003 2.05210 R49 2.63810 -0.00000 -0.00027 0.00008 -0.00018 2.63792 R50 2.05157 -0.00000 -0.00003 0.00002 -0.00000 2.05156 R51 2.05200 -0.00000 -0.00012 0.00006 -0.00007 2.05193 R52 2.64938 0.00014 -0.00026 0.00049 0.00023 2.64961 R53 2.64876 -0.00009 -0.00006 -0.00031 -0.00038 2.64838 R54 2.63372 -0.00006 0.00008 -0.00011 -0.00003 2.63369 R55 2.05182 0.00004 0.00018 0.00003 0.00022 2.05204 R56 2.63624 0.00009 0.00018 0.00007 0.00024 2.63648 R57 2.05225 -0.00017 -0.00008 -0.00043 -0.00051 2.05174 R58 2.64004 -0.00001 0.00000 -0.00001 -0.00000 2.64004 R59 2.05217 0.00000 0.00009 -0.00005 0.00004 2.05221 R60 2.63627 -0.00005 0.00028 -0.00028 0.00000 2.63627 R61 2.05174 0.00001 0.00000 0.00002 0.00003 2.05177 R62 2.05210 0.00000 -0.00001 0.00002 0.00001 2.05211 R63 2.64031 0.00009 0.00018 0.00007 0.00025 2.64057 R64 2.64625 -0.00003 0.00056 -0.00037 0.00019 2.64644 R65 2.64559 -0.00008 -0.00061 0.00016 -0.00045 2.64514 R66 2.04898 -0.00005 -0.00054 0.00015 -0.00039 2.04859 R67 2.63733 0.00007 -0.00044 0.00031 -0.00013 2.63720 R68 2.05193 0.00000 -0.00011 0.00010 -0.00001 2.05192 R69 2.63667 -0.00004 0.00009 -0.00003 0.00006 2.63674 R70 2.05458 -0.00001 -0.00018 0.00008 -0.00010 2.05448 R71 2.63938 0.00001 -0.00041 0.00024 -0.00017 2.63921 R72 2.05414 0.00000 0.00010 -0.00007 0.00003 2.05417 R73 2.05303 -0.00001 -0.00013 0.00003 -0.00009 2.05294 A1 2.04899 0.00005 0.00185 -0.00052 0.00135 2.05034 A2 1.75314 -0.00010 -0.00218 0.00016 -0.00200 1.75114 A3 1.81074 0.00004 -0.00094 0.00091 -0.00007 1.81067 A4 1.96817 0.00012 0.00520 -0.00095 0.00424 1.97241 A5 2.00761 -0.00003 -0.00178 0.00038 -0.00139 2.00622 A6 1.84647 -0.00011 -0.00293 0.00014 -0.00280 1.84368 A7 1.83980 -0.00002 -0.00047 -0.00009 -0.00063 1.83918 A8 1.86551 -0.00007 0.00002 -0.00054 -0.00058 1.86492 A9 2.04630 0.00007 0.00029 0.00089 0.00141 2.04771 A10 1.85998 0.00001 0.00010 -0.00010 0.00004 1.86002 A11 1.90690 -0.00002 0.00004 -0.00026 -0.00027 1.90663 A12 1.93477 0.00002 -0.00002 0.00001 -0.00009 1.93468 A13 1.88021 0.00003 -0.00015 -0.00008 -0.00033 1.87988 A14 1.94234 -0.00001 0.00079 -0.00060 0.00020 1.94253 A15 1.97888 -0.00004 -0.00127 0.00116 0.00007 1.97895 A16 1.85039 -0.00000 -0.00010 -0.00017 -0.00024 1.85015 A17 1.89025 0.00001 -0.00043 0.00002 -0.00046 1.88979 A18 1.91616 0.00002 0.00115 -0.00039 0.00070 1.91687 A19 1.93164 0.00002 0.00015 -0.00069 -0.00058 1.93107 A20 1.90677 0.00002 -0.00097 0.00078 -0.00028 1.90649 A21 1.95887 -0.00005 -0.00005 0.00055 0.00070 1.95957 A22 1.87588 -0.00001 0.00015 -0.00021 -0.00003 1.87585 A23 1.88826 0.00001 -0.00027 -0.00040 -0.00079 1.88747 A24 1.90032 0.00001 0.00104 -0.00006 0.00097 1.90130 A25 2.03198 0.00007 0.00069 -0.00010 0.00072 2.03271 A26 1.80976 -0.00019 0.00068 -0.00155 -0.00089 1.80887 A27 1.75122 -0.00012 -0.00239 -0.00018 -0.00259 1.74863 A28 2.12861 0.00011 -0.00039 0.00032 -0.00006 2.12855 A29 1.87089 0.00024 0.00130 0.00231 0.00356 1.87445 A30 1.82540 -0.00016 -0.00055 -0.00092 -0.00147 1.82393 A31 1.68720 -0.00011 -0.00199 0.00036 -0.00116 1.68604 A32 1.49484 0.00010 0.00087 0.00050 0.00125 1.49609 A33 3.03069 -0.00002 0.00255 -0.00334 -0.00015 3.03054 A34 2.99494 0.00002 0.00239 -0.00186 0.00081 2.99575 A35 1.56336 0.00013 -0.00186 0.00294 0.00110 1.56446 A36 1.53597 -0.00012 0.00313 -0.00385 -0.00134 1.53463 A37 2.13896 -0.00029 -0.00475 0.00136 -0.00339 2.13558 A38 2.05640 0.00020 0.00448 -0.00151 0.00297 2.05937 A39 2.08583 0.00009 0.00006 0.00017 0.00024 2.08607 A40 2.09585 -0.00008 0.00068 -0.00054 0.00014 2.09598 A41 2.09386 0.00001 -0.00054 0.00023 -0.00031 2.09355 A42 2.09339 0.00008 -0.00014 0.00030 0.00017 2.09356 A43 2.09912 -0.00001 -0.00049 0.00027 -0.00022 2.09890 A44 2.07979 0.00003 0.00047 -0.00028 0.00019 2.07998 A45 2.10404 -0.00002 0.00008 0.00000 0.00008 2.10412 A46 2.09758 -0.00002 -0.00071 0.00035 -0.00036 2.09722 A47 2.08951 0.00002 0.00029 -0.00014 0.00015 2.08966 A48 2.09610 -0.00000 0.00042 -0.00021 0.00021 2.09631 A49 2.09408 -0.00002 0.00055 -0.00040 0.00015 2.09424 A50 2.09060 0.00001 -0.00026 0.00021 -0.00005 2.09055 A51 2.09840 0.00001 -0.00029 0.00019 -0.00010 2.09830 A52 2.09386 0.00004 -0.00009 0.00015 0.00006 2.09392 A53 2.09443 -0.00001 0.00040 -0.00011 0.00029 2.09472 A54 2.09489 -0.00003 -0.00031 -0.00004 -0.00035 2.09453 A55 2.10403 0.00012 -0.00036 0.00053 0.00016 2.10420 A56 2.09615 -0.00017 0.00023 -0.00057 -0.00034 2.09581 A57 2.07977 0.00005 0.00023 0.00004 0.00027 2.08003 A58 2.10199 -0.00001 0.00002 -0.00002 0.00001 2.10200 A59 2.10365 0.00001 -0.00040 0.00006 -0.00035 2.10331 A60 2.07753 -0.00000 0.00037 -0.00004 0.00034 2.07787 A61 2.09706 -0.00005 -0.00014 -0.00013 -0.00027 2.09679 A62 2.09881 -0.00002 0.00056 -0.00031 0.00025 2.09906 A63 2.08722 0.00007 -0.00043 0.00045 0.00002 2.08724 A64 2.09579 -0.00002 -0.00005 -0.00009 -0.00014 2.09565 A65 2.08876 0.00000 -0.00013 0.00007 -0.00005 2.08871 A66 2.09863 0.00002 0.00018 0.00002 0.00020 2.09882 A67 2.10145 -0.00001 -0.00001 0.00004 0.00003 2.10148 A68 2.08108 0.00000 0.00004 -0.00002 0.00002 2.08110 A69 2.10051 0.00000 -0.00002 -0.00003 -0.00005 2.10046 A70 2.09021 0.00003 -0.00004 0.00014 0.00010 2.09031 A71 2.09575 -0.00001 -0.00000 -0.00001 -0.00001 2.09573 A72 2.09722 -0.00002 0.00004 -0.00013 -0.00009 2.09713 A73 2.12577 -0.00018 0.00026 0.00012 0.00036 2.12613 A74 2.07712 0.00016 -0.00020 -0.00005 -0.00026 2.07686 A75 2.07870 0.00002 -0.00027 0.00019 -0.00008 2.07862 A76 2.10242 0.00001 0.00010 -0.00011 -0.00000 2.10242 A77 2.10578 -0.00006 0.00050 -0.00037 0.00012 2.10590 A78 2.07499 0.00004 -0.00060 0.00048 -0.00012 2.07486 A79 2.09749 -0.00003 0.00015 -0.00009 0.00007 2.09756 A80 2.08886 0.00004 -0.00016 0.00028 0.00012 2.08898 A81 2.09668 -0.00001 -0.00004 -0.00017 -0.00021 2.09647 A82 2.09633 -0.00001 0.00010 -0.00001 0.00009 2.09642 A83 2.08815 0.00001 0.00002 0.00003 0.00005 2.08820 A84 2.09870 -0.00000 -0.00012 -0.00002 -0.00014 2.09856 A85 2.10147 0.00000 0.00002 -0.00004 -0.00002 2.10145 A86 2.08488 -0.00001 -0.00021 0.00006 -0.00015 2.08473 A87 2.09681 0.00001 0.00019 -0.00002 0.00017 2.09698 A88 2.08987 0.00001 -0.00012 0.00006 -0.00007 2.08980 A89 2.09604 -0.00001 0.00007 -0.00011 -0.00004 2.09600 A90 2.09726 0.00001 0.00005 0.00006 0.00011 2.09737 A91 2.12776 -0.00063 -0.00332 -0.00019 -0.00351 2.12425 A92 2.07126 0.00071 0.00296 0.00041 0.00337 2.07463 A93 2.08271 -0.00008 0.00036 -0.00037 -0.00001 2.08270 A94 2.09878 0.00009 0.00030 0.00010 0.00041 2.09919 A95 2.09141 -0.00001 -0.00101 0.00074 -0.00026 2.09114 A96 2.09285 -0.00008 0.00069 -0.00084 -0.00014 2.09271 A97 2.10003 -0.00001 -0.00057 0.00021 -0.00036 2.09967 A98 2.08101 0.00011 0.00057 0.00022 0.00080 2.08181 A99 2.10202 -0.00010 0.00001 -0.00043 -0.00042 2.10160 A100 2.09628 -0.00004 -0.00047 0.00008 -0.00040 2.09588 A101 2.09089 0.00003 0.00013 0.00003 0.00016 2.09105 A102 2.09601 0.00001 0.00034 -0.00011 0.00024 2.09625 A103 2.09488 0.00006 0.00025 0.00013 0.00038 2.09526 A104 2.08974 -0.00003 -0.00003 -0.00016 -0.00019 2.08955 A105 2.09849 -0.00003 -0.00022 0.00004 -0.00018 2.09831 A106 2.09366 -0.00002 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3.13141 0.00002 -0.00121 0.00104 -0.00017 3.13123 D180 -0.00268 0.00000 -0.00089 0.00048 -0.00040 -0.00309 D181 -3.10741 0.00007 0.00400 0.00098 0.00496 -3.10245 D182 0.01993 0.00003 0.00586 -0.00045 0.00539 0.02532 D183 0.02365 0.00005 0.00075 0.00147 0.00222 0.02587 D184 -3.13219 0.00001 0.00261 0.00003 0.00265 -3.12954 D185 3.11170 -0.00004 -0.00201 -0.00146 -0.00349 3.10821 D186 -0.02198 -0.00007 -0.00187 -0.00215 -0.00404 -0.02602 D187 -0.02009 -0.00003 0.00100 -0.00192 -0.00092 -0.02101 D188 3.12941 -0.00005 0.00113 -0.00261 -0.00147 3.12794 D189 -0.00720 -0.00004 -0.00148 -0.00033 -0.00181 -0.00901 D190 3.13431 -0.00004 0.00028 -0.00144 -0.00117 3.13314 D191 -3.13474 -0.00001 -0.00330 0.00108 -0.00222 -3.13696 D192 0.00677 -0.00000 -0.00154 -0.00004 -0.00158 0.00518 D193 -0.00004 -0.00001 -0.00203 0.00123 -0.00081 -0.00084 D194 -3.13642 -0.00001 -0.00059 0.00010 -0.00049 -3.13692 D195 3.13371 0.00002 -0.00217 0.00192 -0.00026 3.13345 D196 -0.00268 0.00002 -0.00073 0.00079 0.00005 -0.00263 D197 -0.01319 0.00001 0.00043 -0.00038 0.00005 -0.01314 D198 3.13832 0.00002 0.00080 -0.00040 0.00040 3.13872 D199 3.12849 0.00001 -0.00134 0.00074 -0.00060 3.12789 D200 -0.00318 0.00001 -0.00096 0.00072 -0.00025 -0.00343 D201 0.01676 0.00002 0.00131 -0.00006 0.00125 0.01801 D202 -3.13475 0.00001 0.00093 -0.00004 0.00089 -3.13386 D203 -3.13005 0.00002 -0.00014 0.00107 0.00093 -3.12913 D204 0.00162 0.00001 -0.00052 0.00109 0.00057 0.00219 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.075184 0.001800 NO RMS Displacement 0.011784 0.001200 NO Predicted change in Energy=-6.227753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.461586 -0.159764 -1.152612 2 6 0 -0.779263 -0.089536 -2.886834 3 1 0 -0.677460 -1.133213 -3.201218 4 1 0 -1.558148 0.351645 -3.516641 5 6 0 0.561950 0.633338 -3.088545 6 1 0 0.675437 0.832488 -4.160179 7 1 0 0.564002 1.613040 -2.597224 8 6 0 1.773816 -0.187440 -2.619864 9 1 0 2.689567 0.166743 -3.102652 10 1 0 1.633786 -1.234026 -2.908230 11 15 0 2.017375 -0.096232 -0.778683 12 46 0 0.041267 -0.257500 0.569964 13 6 0 -2.509033 -1.652995 -1.272614 14 6 0 -3.772317 -1.635777 -1.876439 15 6 0 -1.978932 -2.867174 -0.814253 16 6 0 -4.499284 -2.818631 -2.011107 17 1 0 -4.192231 -0.699034 -2.227241 18 6 0 -2.704160 -4.048913 -0.957632 19 1 0 -1.006020 -2.871190 -0.329357 20 6 0 -3.967090 -4.024962 -1.552853 21 1 0 -5.482016 -2.797127 -2.472475 22 1 0 -2.289628 -4.983612 -0.592733 23 1 0 -4.536751 -4.943632 -1.655030 24 6 0 -2.620554 1.250360 -1.084831 25 6 0 -2.360474 2.422533 -1.809315 26 6 0 -3.729159 1.209281 -0.224551 27 6 0 -3.199153 3.530133 -1.685958 28 1 0 -1.501507 2.483113 -2.468827 29 6 0 -4.568214 2.315411 -0.111754 30 1 0 -3.929887 0.322961 0.365788 31 6 0 -4.306422 3.477704 -0.838789 32 1 0 -2.986187 4.431459 -2.252785 33 1 0 -5.418675 2.269267 0.560923 34 1 0 -4.958915 4.340160 -0.742100 35 6 0 3.477122 -1.153060 -0.484525 36 6 0 3.766854 -2.256871 -1.299138 37 6 0 4.290986 -0.895023 0.631180 38 6 0 4.857759 -3.078770 -1.014771 39 1 0 3.148777 -2.486000 -2.160489 40 6 0 5.380299 -1.717618 0.908607 41 1 0 4.056495 -0.064590 1.285628 42 6 0 5.668468 -2.809193 0.087612 43 1 0 5.072771 -3.927433 -1.657244 44 1 0 6.000766 -1.507721 1.774389 45 1 0 6.517744 -3.448796 0.308235 46 6 0 2.650865 1.615877 -0.619923 47 6 0 3.930563 1.972732 -1.068196 48 6 0 1.803860 2.605494 -0.102870 49 6 0 4.354444 3.298657 -1.000271 50 1 0 4.599782 1.209526 -1.453969 51 6 0 2.227324 3.933488 -0.042858 52 1 0 0.821114 2.324880 0.263583 53 6 0 3.502278 4.281049 -0.489922 54 1 0 5.350052 3.565333 -1.342334 55 1 0 1.565036 4.691849 0.363480 56 1 0 3.835270 5.313219 -0.435288 57 6 0 -1.587741 -0.112657 1.796717 58 6 0 -2.422277 -1.186207 2.118529 59 6 0 -1.880304 1.150119 2.326838 60 6 0 -3.546843 -0.995611 2.929899 61 1 0 -2.214386 -2.177476 1.732046 62 6 0 -2.997551 1.341895 3.140801 63 1 0 -1.237814 1.995567 2.100020 64 6 0 -3.842587 0.270149 3.437101 65 1 0 -4.189790 -1.840502 3.163878 66 1 0 -3.210503 2.330539 3.539360 67 1 0 -4.716956 0.418207 4.064599 68 35 0 1.471137 -0.329354 2.628238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142247 0.0684410 0.0638338 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5580.6000655313 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5580.3784356321 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24971 LenP2D= 76252. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.79D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001333 0.000243 0.000932 Ang= -0.19 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36167324 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24971 LenP2D= 76252. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000059219 -0.000082500 0.000017685 2 6 -0.000099222 0.000040320 0.000001617 3 1 -0.000016242 -0.000018215 0.000032205 4 1 0.000038002 -0.000040873 -0.000028413 5 6 -0.000007567 -0.000045321 0.000032515 6 1 -0.000002552 -0.000007698 0.000010173 7 1 -0.000018834 -0.000079966 -0.000037198 8 6 0.000018979 -0.000058005 0.000001622 9 1 -0.000046384 0.000027831 0.000017867 10 1 0.000004427 -0.000013463 -0.000039944 11 15 0.000048642 0.000205517 -0.000013267 12 46 0.000291467 -0.000102675 -0.000148406 13 6 0.000004011 0.000029027 -0.000039595 14 6 0.000204229 0.000073478 0.000116508 15 6 -0.000089946 0.000000641 -0.000011169 16 6 -0.000049307 0.000024097 -0.000060076 17 1 0.000015174 0.000054987 -0.000004687 18 6 0.000027766 -0.000075169 -0.000048795 19 1 0.000019329 -0.000015905 0.000012110 20 6 -0.000118215 -0.000039959 -0.000013001 21 1 -0.000003342 -0.000019952 0.000002160 22 1 0.000000399 0.000008855 0.000000494 23 1 0.000022646 0.000018093 0.000019907 24 6 0.000018076 0.000077951 -0.000015249 25 6 -0.000033222 -0.000003699 0.000039562 26 6 -0.000023931 -0.000070507 -0.000104856 27 6 -0.000044958 0.000041410 0.000003260 28 1 0.000044057 0.000031963 -0.000020800 29 6 0.000016736 0.000055097 0.000037084 30 1 0.000003168 0.000030304 0.000103605 31 6 0.000020460 -0.000028447 0.000034863 32 1 -0.000000878 -0.000003682 -0.000008991 33 1 0.000002038 0.000004479 -0.000008354 34 1 0.000006269 0.000014371 0.000001279 35 6 0.000097735 -0.000237820 0.000069925 36 6 -0.000007072 0.000115783 0.000067955 37 6 -0.000061273 0.000101664 -0.000184019 38 6 -0.000073503 -0.000070449 -0.000023865 39 1 -0.000027654 0.000025077 -0.000070257 40 6 0.000035461 0.000061239 -0.000047970 41 1 -0.000081903 0.000010578 0.000182700 42 6 0.000060989 -0.000000880 0.000065129 43 1 0.000000422 -0.000013243 0.000003806 44 1 0.000008745 -0.000013285 -0.000006554 45 1 -0.000018206 -0.000014962 0.000007247 46 6 0.000173759 -0.000077717 -0.000205198 47 6 -0.000130387 -0.000007427 0.000022670 48 6 -0.000094627 -0.000070350 0.000163231 49 6 -0.000001366 -0.000128069 0.000092571 50 1 -0.000019595 0.000033701 -0.000012904 51 6 -0.000096354 0.000063179 -0.000020744 52 1 0.000019710 0.000016058 0.000021056 53 6 0.000093022 -0.000006499 -0.000071064 54 1 0.000012047 -0.000000320 -0.000012717 55 1 -0.000004260 -0.000004099 -0.000001028 56 1 -0.000005146 -0.000000975 0.000000810 57 6 -0.000076459 0.000267293 -0.000099981 58 6 -0.000126778 0.000048134 0.000029069 59 6 -0.000173903 -0.000061650 0.000182604 60 6 0.000062514 -0.000033181 -0.000061983 61 1 0.000070540 -0.000050152 0.000117622 62 6 0.000087857 -0.000001667 -0.000065287 63 1 -0.000005913 0.000003337 -0.000031725 64 6 0.000012597 -0.000046625 0.000024274 65 1 0.000027741 0.000003205 0.000029949 66 1 -0.000007153 0.000007295 0.000014909 67 1 0.000012065 0.000012906 -0.000014731 68 35 0.000044290 0.000037537 -0.000047214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291467 RMS 0.000070075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307785 RMS 0.000056468 Search for a local minimum. Step number 36 out of a maximum of 408 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 28 31 32 33 34 35 36 DE= -6.47D-06 DEPred=-6.23D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.6176D+00 1.4359D-01 Trust test= 1.04D+00 RLast= 4.79D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00155 0.00343 0.00371 0.00541 Eigenvalues --- 0.00649 0.00697 0.01095 0.01223 0.01421 Eigenvalues --- 0.01586 0.01625 0.01649 0.01761 0.01910 Eigenvalues --- 0.01947 0.02020 0.02031 0.02050 0.02059 Eigenvalues --- 0.02063 0.02084 0.02087 0.02096 0.02098 Eigenvalues --- 0.02104 0.02107 0.02113 0.02118 0.02123 Eigenvalues --- 0.02124 0.02129 0.02132 0.02136 0.02136 Eigenvalues --- 0.02140 0.02141 0.02144 0.02145 0.02148 Eigenvalues --- 0.02150 0.02153 0.02157 0.02161 0.02164 Eigenvalues --- 0.02174 0.02179 0.02184 0.02198 0.02212 Eigenvalues --- 0.02241 0.02286 0.02404 0.02472 0.02589 Eigenvalues --- 0.02818 0.03013 0.03869 0.04137 0.04472 Eigenvalues --- 0.04645 0.04782 0.05502 0.06012 0.06238 Eigenvalues --- 0.07165 0.07515 0.08032 0.08311 0.08532 Eigenvalues --- 0.08783 0.09140 0.10126 0.10358 0.10778 Eigenvalues --- 0.12378 0.12408 0.13861 0.14425 0.15037 Eigenvalues --- 0.15703 0.15930 0.15963 0.15974 0.15991 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16011 0.16018 0.16027 0.16033 0.16038 Eigenvalues --- 0.16065 0.16102 0.16164 0.16245 0.16729 Eigenvalues --- 0.16755 0.17876 0.19736 0.20250 0.21482 Eigenvalues --- 0.21881 0.21962 0.21995 0.22005 0.22010 Eigenvalues --- 0.22015 0.22037 0.22056 0.22065 0.22102 Eigenvalues --- 0.22315 0.22708 0.22900 0.23446 0.23532 Eigenvalues --- 0.23616 0.23745 0.24174 0.24389 0.24683 Eigenvalues --- 0.26640 0.27307 0.27861 0.28572 0.30531 Eigenvalues --- 0.33115 0.33674 0.33935 0.34068 0.34200 Eigenvalues --- 0.34243 0.34528 0.34789 0.34921 0.35015 Eigenvalues --- 0.35042 0.35079 0.35095 0.35128 0.35186 Eigenvalues --- 0.35208 0.35245 0.35266 0.35269 0.35280 Eigenvalues --- 0.35289 0.35368 0.35434 0.35465 0.35483 Eigenvalues --- 0.35532 0.35798 0.35907 0.36074 0.36288 Eigenvalues --- 0.36546 0.37808 0.40603 0.41075 0.41470 Eigenvalues --- 0.41654 0.41768 0.41821 0.41984 0.42106 Eigenvalues --- 0.42289 0.42574 0.43239 0.44953 0.45126 Eigenvalues --- 0.45166 0.45299 0.45528 0.45586 0.45739 Eigenvalues --- 0.45763 0.45948 0.46124 0.46234 0.46283 Eigenvalues --- 0.46315 0.46351 0.46424 0.46611 0.46641 Eigenvalues --- 0.46800 0.46916 0.50347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.43752308D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96795 0.95956 -0.55298 -0.33879 0.15524 RFO-DIIS coefs: -0.00688 -0.52605 0.80157 -0.45962 0.00000 Iteration 1 RMS(Cart)= 0.05051461 RMS(Int)= 0.00029948 Iteration 2 RMS(Cart)= 0.00081415 RMS(Int)= 0.00011475 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00011475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52424 -0.00002 -0.00066 0.00003 -0.00062 3.52361 R2 4.32388 -0.00003 -0.00041 -0.00052 -0.00080 4.32308 R3 3.45426 -0.00002 -0.00004 0.00021 0.00017 3.45444 R4 3.45166 0.00009 0.00022 0.00084 0.00106 3.45272 R5 2.06876 0.00003 -0.00018 0.00011 -0.00007 2.06870 R6 2.06833 -0.00001 -0.00016 -0.00003 -0.00019 2.06814 R7 2.90434 -0.00008 0.00050 -0.00012 0.00030 2.90464 R8 2.07090 0.00000 -0.00005 0.00000 -0.00005 2.07085 R9 2.07114 -0.00001 0.00040 -0.00005 0.00034 2.07148 R10 2.90426 -0.00008 -0.00036 0.00037 -0.00014 2.90411 R11 2.06761 0.00006 -0.00016 0.00009 -0.00007 2.06754 R12 2.06846 -0.00002 -0.00019 -0.00013 -0.00032 2.06814 R13 3.51387 -0.00007 0.00049 -0.00015 0.00027 3.51414 R14 4.53135 0.00018 -0.00092 0.00110 0.00025 4.53160 R15 3.45064 0.00007 0.00031 0.00059 0.00090 3.45154 R16 3.46281 -0.00009 -0.00067 -0.00012 -0.00078 3.46202 R17 3.86335 -0.00021 0.00021 -0.00171 -0.00150 3.86185 R18 4.73797 -0.00001 0.00185 0.00005 0.00190 4.73987 R19 2.64615 0.00017 0.00009 0.00008 0.00016 2.64631 R20 2.64921 0.00007 -0.00026 0.00019 -0.00007 2.64914 R21 2.63599 -0.00002 -0.00012 0.00003 -0.00009 2.63590 R22 2.05005 0.00006 -0.00008 0.00008 0.00001 2.05006 R23 2.63413 -0.00004 0.00021 -0.00007 0.00014 2.63427 R24 2.05424 -0.00002 -0.00008 -0.00002 -0.00010 2.05414 R25 2.63782 0.00007 0.00005 0.00007 0.00012 2.63794 R26 2.05197 -0.00001 -0.00002 0.00001 -0.00001 2.05196 R27 2.63876 -0.00006 -0.00000 -0.00009 -0.00010 2.63866 R28 2.05159 -0.00001 0.00003 -0.00003 0.00000 2.05160 R29 2.05182 0.00001 0.00001 0.00001 0.00002 2.05184 R30 2.65001 0.00004 -0.00026 0.00015 -0.00012 2.64989 R31 2.65288 -0.00001 -0.00003 0.00014 0.00011 2.65299 R32 2.63573 0.00002 0.00002 0.00003 0.00005 2.63578 R33 2.04968 -0.00004 0.00014 -0.00007 0.00007 2.04975 R34 2.63226 0.00002 -0.00010 0.00006 -0.00004 2.63222 R35 2.04785 -0.00004 0.00009 -0.00007 0.00002 2.04787 R36 2.63648 0.00002 -0.00005 -0.00002 -0.00007 2.63641 R37 2.05193 -0.00001 0.00000 -0.00002 -0.00002 2.05191 R38 2.63753 -0.00002 0.00005 -0.00005 -0.00000 2.63753 R39 2.05095 0.00001 -0.00001 0.00003 0.00002 2.05097 R40 2.05183 0.00001 -0.00000 0.00002 0.00001 2.05185 R41 2.64962 -0.00003 0.00007 -0.00006 0.00002 2.64964 R42 2.65488 0.00001 0.00009 -0.00006 0.00004 2.65492 R43 2.63646 0.00004 -0.00010 0.00009 -0.00001 2.63645 R44 2.04967 -0.00006 0.00009 -0.00012 -0.00004 2.04964 R45 2.63224 -0.00003 0.00006 -0.00001 0.00005 2.63229 R46 2.04659 -0.00017 0.00018 -0.00027 -0.00009 2.04650 R47 2.63559 -0.00005 0.00007 -0.00007 -0.00000 2.63558 R48 2.05210 0.00001 0.00002 0.00000 0.00002 2.05212 R49 2.63792 0.00008 -0.00004 0.00005 0.00002 2.63794 R50 2.05156 -0.00000 0.00002 0.00000 0.00002 2.05159 R51 2.05193 0.00002 -0.00000 0.00002 0.00002 2.05195 R52 2.64961 0.00010 -0.00015 0.00038 0.00023 2.64984 R53 2.64838 -0.00015 -0.00023 -0.00038 -0.00061 2.64777 R54 2.63369 -0.00010 -0.00000 -0.00012 -0.00012 2.63357 R55 2.05204 -0.00002 0.00012 -0.00010 0.00002 2.05205 R56 2.63648 0.00005 -0.00007 0.00010 0.00003 2.63651 R57 2.05174 0.00001 -0.00006 -0.00016 -0.00022 2.05152 R58 2.64004 0.00006 -0.00010 0.00009 -0.00001 2.64003 R59 2.05221 -0.00001 -0.00001 -0.00001 -0.00002 2.05218 R60 2.63627 -0.00008 0.00004 -0.00020 -0.00016 2.63611 R61 2.05177 -0.00000 -0.00001 0.00001 0.00000 2.05177 R62 2.05211 0.00000 0.00001 0.00000 0.00001 2.05212 R63 2.64057 0.00004 0.00024 0.00009 0.00033 2.64089 R64 2.64644 -0.00015 -0.00022 -0.00027 -0.00048 2.64596 R65 2.64514 0.00005 -0.00012 0.00012 0.00000 2.64515 R66 2.04859 0.00012 0.00018 0.00002 0.00020 2.04879 R67 2.63720 0.00013 -0.00005 0.00014 0.00009 2.63730 R68 2.05192 0.00001 -0.00005 -0.00004 -0.00010 2.05182 R69 2.63674 -0.00001 0.00005 -0.00009 -0.00004 2.63670 R70 2.05448 0.00002 0.00005 0.00000 0.00005 2.05453 R71 2.63921 0.00007 -0.00008 0.00017 0.00009 2.63930 R72 2.05417 -0.00001 -0.00003 -0.00001 -0.00004 2.05414 R73 2.05294 0.00002 0.00003 -0.00001 0.00002 2.05296 A1 2.05034 -0.00000 -0.00282 -0.00049 -0.00327 2.04707 A2 1.75114 0.00006 0.00342 -0.00056 0.00288 1.75402 A3 1.81067 -0.00002 -0.00259 0.00067 -0.00196 1.80871 A4 1.97241 -0.00014 0.00078 -0.00090 -0.00013 1.97228 A5 2.00622 0.00008 0.00340 0.00061 0.00400 2.01022 A6 1.84368 0.00002 -0.00247 0.00072 -0.00174 1.84193 A7 1.83918 0.00004 0.00217 -0.00005 0.00222 1.84139 A8 1.86492 -0.00008 0.00144 -0.00085 0.00070 1.86562 A9 2.04771 0.00003 -0.00508 0.00065 -0.00474 2.04297 A10 1.86002 0.00000 -0.00000 -0.00007 -0.00013 1.85989 A11 1.90663 -0.00005 0.00091 -0.00016 0.00085 1.90748 A12 1.93468 0.00007 0.00099 0.00039 0.00146 1.93614 A13 1.87988 -0.00000 0.00177 -0.00013 0.00179 1.88167 A14 1.94253 0.00001 -0.00004 -0.00061 -0.00061 1.94192 A15 1.97895 -0.00000 -0.00338 0.00073 -0.00296 1.97599 A16 1.85015 0.00002 0.00018 0.00027 0.00040 1.85055 A17 1.88979 -0.00000 0.00100 0.00004 0.00113 1.89092 A18 1.91687 -0.00002 0.00076 -0.00030 0.00055 1.91742 A19 1.93107 -0.00002 0.00165 -0.00027 0.00147 1.93253 A20 1.90649 0.00001 -0.00127 0.00029 -0.00092 1.90557 A21 1.95957 0.00001 -0.00231 0.00059 -0.00196 1.95761 A22 1.87585 0.00001 -0.00037 -0.00001 -0.00041 1.87543 A23 1.88747 0.00000 -0.00011 -0.00019 -0.00016 1.88731 A24 1.90130 -0.00002 0.00253 -0.00045 0.00208 1.90338 A25 2.03271 -0.00002 -0.00045 -0.00008 -0.00064 2.03207 A26 1.80887 -0.00018 0.00049 -0.00074 -0.00027 1.80860 A27 1.74863 0.00010 -0.00064 0.00013 -0.00043 1.74820 A28 2.12855 0.00021 -0.00398 0.00049 -0.00347 2.12508 A29 1.87445 0.00000 0.00432 0.00048 0.00482 1.87927 A30 1.82393 -0.00013 0.00103 -0.00034 0.00069 1.82462 A31 1.68604 -0.00003 0.00340 0.00050 0.00312 1.68915 A32 1.49609 0.00003 0.00003 0.00001 -0.00015 1.49594 A33 3.03054 -0.00005 0.00269 0.00003 0.00140 3.03194 A34 2.99575 0.00006 0.01010 -0.00124 0.00870 3.00445 A35 1.56446 0.00008 -0.00698 -0.00052 -0.00724 1.55722 A36 1.53463 -0.00008 0.00168 0.00001 0.00294 1.53757 A37 2.13558 0.00026 -0.00153 0.00110 -0.00044 2.13514 A38 2.05937 -0.00031 0.00166 -0.00133 0.00033 2.05971 A39 2.08607 0.00004 -0.00008 0.00021 0.00012 2.08619 A40 2.09598 -0.00014 0.00030 -0.00050 -0.00021 2.09578 A41 2.09355 0.00007 -0.00020 0.00008 -0.00012 2.09343 A42 2.09356 0.00007 -0.00010 0.00042 0.00032 2.09388 A43 2.09890 0.00003 -0.00010 0.00018 0.00008 2.09897 A44 2.07998 0.00001 -0.00015 -0.00011 -0.00026 2.07972 A45 2.10412 -0.00004 0.00029 -0.00008 0.00021 2.10432 A46 2.09722 0.00006 -0.00022 0.00029 0.00007 2.09729 A47 2.08966 -0.00001 0.00008 -0.00001 0.00008 2.08973 A48 2.09631 -0.00005 0.00014 -0.00028 -0.00015 2.09616 A49 2.09424 -0.00006 0.00013 -0.00034 -0.00021 2.09402 A50 2.09055 0.00003 -0.00004 0.00017 0.00013 2.09069 A51 2.09830 0.00003 -0.00009 0.00018 0.00009 2.09839 A52 2.09392 0.00006 -0.00001 0.00017 0.00015 2.09408 A53 2.09472 -0.00006 0.00014 -0.00025 -0.00011 2.09461 A54 2.09453 -0.00000 -0.00013 0.00008 -0.00004 2.09449 A55 2.10420 0.00012 0.00043 0.00028 0.00070 2.10490 A56 2.09581 -0.00012 -0.00013 -0.00019 -0.00033 2.09547 A57 2.08003 0.00000 0.00003 -0.00010 -0.00007 2.07996 A58 2.10200 -0.00001 0.00000 0.00007 0.00007 2.10207 A59 2.10331 0.00005 -0.00021 0.00023 0.00002 2.10333 A60 2.07787 -0.00004 0.00021 -0.00030 -0.00009 2.07778 A61 2.09679 0.00000 0.00004 -0.00002 0.00002 2.09681 A62 2.09906 -0.00006 0.00019 -0.00017 0.00002 2.09908 A63 2.08724 0.00005 -0.00024 0.00021 -0.00003 2.08722 A64 2.09565 -0.00001 0.00001 -0.00004 -0.00003 2.09562 A65 2.08871 0.00001 0.00001 0.00008 0.00009 2.08881 A66 2.09882 -0.00001 -0.00002 -0.00004 -0.00006 2.09876 A67 2.10148 -0.00000 -0.00005 0.00004 -0.00001 2.10147 A68 2.08110 0.00000 -0.00005 0.00000 -0.00004 2.08106 A69 2.10046 0.00000 0.00009 -0.00004 0.00005 2.10051 A70 2.09031 0.00001 -0.00002 0.00004 0.00002 2.09032 A71 2.09573 -0.00000 -0.00001 0.00003 0.00002 2.09575 A72 2.09713 -0.00001 0.00003 -0.00007 -0.00003 2.09710 A73 2.12613 -0.00010 -0.00086 0.00019 -0.00068 2.12546 A74 2.07686 0.00007 0.00086 0.00000 0.00086 2.07772 A75 2.07862 0.00004 -0.00016 0.00000 -0.00016 2.07846 A76 2.10242 0.00001 0.00017 0.00002 0.00019 2.10261 A77 2.10590 -0.00005 0.00006 -0.00018 -0.00012 2.10579 A78 2.07486 0.00004 -0.00024 0.00016 -0.00007 2.07479 A79 2.09756 -0.00004 -0.00005 0.00003 -0.00002 2.09754 A80 2.08898 0.00001 -0.00008 -0.00003 -0.00011 2.08887 A81 2.09647 0.00003 0.00010 0.00003 0.00013 2.09660 A82 2.09642 -0.00004 -0.00001 -0.00002 -0.00004 2.09639 A83 2.08820 0.00002 -0.00006 0.00004 -0.00002 2.08818 A84 2.09856 0.00002 0.00007 -0.00002 0.00005 2.09861 A85 2.10145 0.00001 0.00016 -0.00002 0.00014 2.10159 A86 2.08473 -0.00000 -0.00010 0.00004 -0.00006 2.08467 A87 2.09698 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-0.00003 2.09624 A124 2.08378 0.00000 0.00013 -0.00004 0.00009 2.08387 A125 2.09925 0.00001 -0.00019 0.00009 -0.00010 2.09914 A126 2.10012 -0.00001 0.00007 -0.00005 0.00002 2.10013 D1 1.56151 -0.00005 0.00720 -0.00029 0.00690 1.56841 D2 -2.74766 -0.00007 0.00878 -0.00076 0.00805 -2.73962 D3 -0.56415 -0.00003 0.00760 -0.00047 0.00713 -0.55702 D4 -0.58291 0.00007 0.00527 0.00152 0.00675 -0.57616 D5 1.39111 0.00005 0.00684 0.00105 0.00789 1.39900 D6 -2.70856 0.00009 0.00566 0.00134 0.00698 -2.70158 D7 -2.48643 0.00003 0.00751 0.00074 0.00823 -2.47820 D8 -0.51241 0.00002 0.00909 0.00028 0.00937 -0.50304 D9 1.67110 0.00006 0.00791 0.00057 0.00846 1.67956 D10 0.05253 0.00001 -0.02312 0.00019 -0.02298 0.02955 D11 3.05338 0.00007 -0.01182 -0.00096 -0.01292 3.04046 D12 2.99643 0.00003 -0.12640 0.00072 -0.12577 2.87067 D13 2.07948 -0.00001 -0.01998 -0.00162 -0.02159 2.05789 D14 -1.20286 0.00005 -0.00869 -0.00277 -0.01153 -1.21439 D15 -1.25980 0.00001 -0.12327 -0.00109 -0.12438 -1.38418 D16 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-0.01972 -0.00188 -0.02159 2.85461 D53 -1.01901 0.00009 -0.02534 -0.00198 -0.02735 -1.04636 D54 0.86220 -0.00007 -0.02431 -0.00250 -0.02682 0.83538 D55 -1.37325 -0.00001 -0.01887 -0.00223 -0.02105 -1.39430 D56 1.01472 0.00009 -0.02449 -0.00233 -0.02681 0.98791 D57 2.89593 -0.00007 -0.02345 -0.00285 -0.02628 2.86965 D58 -0.13951 0.00001 0.02904 0.00067 0.02989 -0.10963 D59 -1.98479 -0.00008 -0.01107 -0.00043 -0.01161 -1.99640 D60 3.02385 0.00001 0.04024 0.00061 0.04052 3.06436 D61 -2.38040 0.00009 0.03333 0.00142 0.03497 -2.34542 D62 2.05751 0.00001 -0.00678 0.00032 -0.00652 2.05099 D63 0.78296 0.00009 0.04453 0.00136 0.04560 0.82857 D64 1.80285 0.00012 0.03084 0.00110 0.03218 1.83503 D65 -0.04243 0.00004 -0.00927 0.00000 -0.00932 -0.05174 D66 -1.31698 0.00013 0.04204 0.00104 0.04281 -1.27417 D67 -0.53312 0.00001 -0.01881 0.00380 -0.01496 -0.54808 D68 2.66924 -0.00009 -0.01556 0.00007 -0.01544 2.65380 D69 1.80179 -0.00002 -0.02273 0.00333 -0.01943 1.78237 D70 -1.27903 -0.00012 -0.01947 -0.00040 -0.01990 -1.29894 D71 -2.35742 0.00001 -0.01862 0.00402 -0.01463 -2.37205 D72 0.84494 -0.00009 -0.01537 0.00029 -0.01510 0.82984 D73 -1.23296 0.00003 0.00186 0.00091 0.00275 -1.23021 D74 1.84740 0.00004 0.00331 -0.00059 0.00271 1.85010 D75 2.91985 0.00000 0.00091 0.00074 0.00170 2.92155 D76 -0.28298 0.00001 0.00236 -0.00075 0.00166 -0.28132 D77 0.63624 -0.00016 0.00246 0.00007 0.00251 0.63874 D78 -2.56659 -0.00015 0.00391 -0.00142 0.00246 -2.56413 D79 1.39529 -0.00008 0.00880 -0.00535 0.00322 1.39851 D80 -1.73322 -0.00010 0.00577 -0.00481 0.00072 -1.73250 D81 -3.02925 -0.00001 0.04810 -0.00411 0.04397 -2.98528 D82 0.12542 -0.00003 0.04507 -0.00357 0.04148 0.16690 D83 -1.75262 -0.00009 -0.00407 -0.00516 -0.00897 -1.76159 D84 1.40206 -0.00011 -0.00710 -0.00463 -0.01147 1.39059 D85 3.07705 0.00001 -0.00016 0.00022 0.00006 3.07711 D86 -0.07973 0.00000 -0.00022 0.00014 -0.00008 -0.07981 D87 0.00757 0.00001 -0.00096 0.00065 -0.00031 0.00726 D88 3.13397 -0.00000 -0.00102 0.00057 -0.00045 3.13352 D89 -3.07327 -0.00004 0.00033 -0.00065 -0.00031 -3.07358 D90 0.08914 -0.00002 -0.00137 -0.00021 -0.00158 0.08756 D91 -0.00066 -0.00001 0.00097 -0.00096 0.00001 -0.00065 D92 -3.12144 0.00000 -0.00073 -0.00052 -0.00125 -3.12269 D93 -0.00743 -0.00001 0.00051 -0.00033 0.00018 -0.00726 D94 3.13232 -0.00000 0.00035 -0.00004 0.00031 3.13263 D95 -3.13383 0.00000 0.00057 -0.00025 0.00032 -3.13351 D96 0.00592 0.00001 0.00041 0.00005 0.00045 0.00638 D97 -0.00641 0.00001 -0.00052 0.00094 0.00042 -0.00599 D98 -3.13308 0.00000 -0.00040 -0.00002 -0.00042 -3.13350 D99 3.11408 -0.00000 0.00119 0.00050 0.00170 3.11577 D100 -0.01260 -0.00001 0.00132 -0.00046 0.00086 -0.01174 D101 0.00034 0.00001 -0.00005 0.00031 0.00026 0.00059 D102 3.13704 0.00001 -0.00026 0.00061 0.00036 3.13740 D103 -3.13941 0.00001 0.00011 0.00001 0.00012 -3.13929 D104 -0.00270 0.00000 -0.00010 0.00032 0.00022 -0.00248 D105 0.00658 -0.00001 0.00006 -0.00061 -0.00055 0.00603 D106 -3.13013 -0.00001 0.00026 -0.00092 -0.00065 -3.13078 D107 3.13319 -0.00000 -0.00006 0.00035 0.00029 3.13348 D108 -0.00352 0.00000 0.00014 0.00005 0.00019 -0.00333 D109 -3.06617 -0.00000 -0.00386 -0.00017 -0.00404 -3.07021 D110 0.06908 -0.00000 -0.00331 -0.00030 -0.00362 0.06546 D111 -0.00968 0.00001 0.00030 -0.00028 0.00001 -0.00967 D112 3.12557 0.00001 0.00085 -0.00041 0.00043 3.12600 D113 3.07373 0.00003 0.00395 0.00073 0.00467 3.07840 D114 -0.05309 -0.00002 0.00464 -0.00108 0.00355 -0.04954 D115 0.01683 0.00001 -0.00023 0.00082 0.00059 0.01741 D116 -3.10999 -0.00004 0.00046 -0.00099 -0.00053 -3.11052 D117 -0.00094 -0.00002 -0.00002 -0.00052 -0.00054 -0.00148 D118 -3.14153 -0.00001 0.00003 -0.00012 -0.00009 3.14156 D119 -3.13628 -0.00002 -0.00056 -0.00039 -0.00095 -3.13723 D120 0.00631 -0.00001 -0.00051 0.00000 -0.00051 0.00580 D121 -0.01344 -0.00002 -0.00011 -0.00056 -0.00067 -0.01411 D122 -3.13703 -0.00001 0.00026 -0.00078 -0.00051 -3.13755 D123 3.11348 0.00004 -0.00079 0.00124 0.00044 3.11392 D124 -0.01011 0.00004 -0.00042 0.00102 0.00060 -0.00952 D125 0.00452 0.00001 -0.00033 0.00078 0.00046 0.00497 D126 3.14075 0.00001 -0.00017 0.00058 0.00041 3.14116 D127 -3.13808 0.00000 -0.00038 0.00039 0.00001 -3.13807 D128 -0.00185 0.00000 -0.00022 0.00019 -0.00004 -0.00189 D129 0.00268 0.00000 0.00039 -0.00025 0.00014 0.00282 D130 -3.13355 0.00001 0.00024 -0.00005 0.00019 -3.13335 D131 3.12607 0.00000 0.00001 -0.00003 -0.00001 3.12606 D132 -0.01016 0.00000 -0.00014 0.00018 0.00003 -0.01012 D133 -3.09374 -0.00005 0.00203 -0.00275 -0.00072 -3.09447 D134 0.04897 -0.00005 0.00215 -0.00287 -0.00072 0.04824 D135 -0.01298 0.00005 -0.00120 0.00099 -0.00021 -0.01319 D136 3.12974 0.00005 -0.00108 0.00086 -0.00022 3.12952 D137 3.09761 0.00005 -0.00231 0.00258 0.00027 3.09787 D138 -0.02367 0.00000 -0.00067 0.00114 0.00047 -0.02321 D139 0.01510 -0.00005 0.00087 -0.00105 -0.00018 0.01492 D140 -3.10618 -0.00010 0.00251 -0.00249 0.00003 -3.10615 D141 0.00289 -0.00002 0.00063 -0.00039 0.00023 0.00313 D142 -3.13657 -0.00001 0.00061 -0.00034 0.00028 -3.13630 D143 -3.13980 -0.00002 0.00051 -0.00027 0.00024 -3.13956 D144 0.00392 -0.00001 0.00049 -0.00022 0.00028 0.00420 D145 -0.00720 0.00001 0.00002 0.00053 0.00055 -0.00666 D146 -3.14071 -0.00000 -0.00012 0.00002 -0.00009 -3.14081 D147 3.11399 0.00006 -0.00163 0.00197 0.00034 3.11433 D148 -0.01952 0.00005 -0.00177 0.00147 -0.00030 -0.01982 D149 0.00520 -0.00001 0.00028 -0.00015 0.00014 0.00533 D150 -3.14098 0.00002 0.00007 0.00027 0.00035 -3.14063 D151 -3.13854 -0.00003 0.00030 -0.00020 0.00009 -3.13844 D152 -0.00152 0.00000 0.00009 0.00022 0.00030 -0.00122 D153 -0.00304 0.00002 -0.00061 0.00008 -0.00053 -0.00356 D154 -3.14005 -0.00001 -0.00039 -0.00034 -0.00073 -3.14078 D155 3.13041 0.00003 -0.00047 0.00059 0.00012 3.13053 D156 -0.00659 0.00000 -0.00026 0.00017 -0.00009 -0.00668 D157 3.07955 0.00003 0.00173 -0.00067 0.00105 3.08061 D158 -0.08036 0.00002 0.00077 -0.00013 0.00064 -0.07972 D159 -0.00053 0.00002 0.00027 0.00082 0.00109 0.00056 D160 3.12275 0.00001 -0.00069 0.00137 0.00068 3.12342 D161 -3.07489 -0.00002 -0.00169 0.00055 -0.00115 -3.07604 D162 0.08236 -0.00002 -0.00158 0.00123 -0.00035 0.08201 D163 0.00695 -0.00002 -0.00033 -0.00088 -0.00121 0.00574 D164 -3.11898 -0.00002 -0.00021 -0.00020 -0.00041 -3.11939 D165 -0.00513 -0.00000 0.00001 -0.00024 -0.00023 -0.00536 D166 3.13318 -0.00000 -0.00022 -0.00011 -0.00033 3.13285 D167 -3.12839 0.00001 0.00098 -0.00080 0.00018 -3.12821 D168 0.00992 0.00000 0.00074 -0.00067 0.00007 0.01000 D169 -0.00772 0.00001 0.00011 0.00035 0.00046 -0.00727 D170 -3.13699 0.00001 0.00074 0.00021 0.00095 -3.13604 D171 3.11803 0.00001 -0.00002 -0.00034 -0.00036 3.11767 D172 -0.01124 0.00001 0.00061 -0.00047 0.00014 -0.01110 D173 0.00439 -0.00001 -0.00024 -0.00030 -0.00053 0.00386 D174 3.13871 -0.00000 -0.00012 -0.00011 -0.00024 3.13848 D175 -3.13391 -0.00001 0.00000 -0.00043 -0.00043 -3.13434 D176 0.00042 0.00000 0.00012 -0.00025 -0.00013 0.00028 D177 0.00202 0.00001 0.00018 0.00024 0.00042 0.00244 D178 -3.13229 -0.00000 0.00006 0.00006 0.00012 -3.13217 D179 3.13123 0.00001 -0.00045 0.00038 -0.00008 3.13115 D180 -0.00309 -0.00000 -0.00057 0.00019 -0.00038 -0.00346 D181 -3.10245 -0.00002 -0.00422 0.00055 -0.00365 -3.10610 D182 0.02532 -0.00006 -0.00267 -0.00058 -0.00324 0.02208 D183 0.02587 -0.00000 -0.00110 0.00001 -0.00110 0.02478 D184 -3.12954 -0.00004 0.00045 -0.00113 -0.00069 -3.13023 D185 3.10821 0.00003 0.00427 -0.00110 0.00319 3.11140 D186 -0.02602 0.00000 0.00452 -0.00178 0.00275 -0.02327 D187 -0.02101 0.00001 0.00146 -0.00060 0.00086 -0.02015 D188 3.12794 -0.00001 0.00171 -0.00129 0.00042 3.12836 D189 -0.00901 -0.00001 0.00013 0.00042 0.00056 -0.00845 D190 3.13314 -0.00002 0.00087 -0.00063 0.00023 3.13338 D191 -3.13696 0.00002 -0.00139 0.00153 0.00015 -3.13682 D192 0.00518 0.00001 -0.00066 0.00048 -0.00017 0.00501 D193 -0.00084 -0.00001 -0.00085 0.00078 -0.00007 -0.00091 D194 -3.13692 -0.00001 -0.00027 -0.00005 -0.00032 -3.13724 D195 3.13345 0.00002 -0.00110 0.00146 0.00037 3.13381 D196 -0.00263 0.00001 -0.00052 0.00063 0.00011 -0.00252 D197 -0.01314 0.00001 0.00050 -0.00025 0.00025 -0.01289 D198 3.13872 0.00000 0.00036 -0.00043 -0.00007 3.13865 D199 3.12789 0.00002 -0.00024 0.00081 0.00058 3.12847 D200 -0.00343 0.00002 -0.00038 0.00062 0.00025 -0.00318 D201 0.01801 -0.00001 -0.00014 -0.00035 -0.00049 0.01752 D202 -3.13386 0.00000 -0.00000 -0.00016 -0.00017 -3.13403 D203 -3.12913 -0.00000 -0.00072 0.00048 -0.00024 -3.12936 D204 0.00219 0.00001 -0.00058 0.00067 0.00009 0.00228 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.208145 0.001800 NO RMS Displacement 0.050970 0.001200 NO Predicted change in Energy=-1.226073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.468449 -0.206683 -1.142301 2 6 0 -0.784276 -0.199743 -2.876848 3 1 0 -0.670337 -1.253504 -3.150689 4 1 0 -1.565723 0.208403 -3.525304 5 6 0 0.550245 0.529815 -3.099058 6 1 0 0.661262 0.705256 -4.175057 7 1 0 0.544671 1.520486 -2.629850 8 6 0 1.767409 -0.271867 -2.611672 9 1 0 2.680542 0.070873 -3.107415 10 1 0 1.629979 -1.326557 -2.869510 11 15 0 2.015431 -0.123270 -0.774685 12 46 0 0.037968 -0.204823 0.579374 13 6 0 -2.492199 -1.720245 -1.194118 14 6 0 -3.753320 -1.751037 -1.802113 15 6 0 -1.945648 -2.902843 -0.676456 16 6 0 -4.461577 -2.950008 -1.882507 17 1 0 -4.185918 -0.838454 -2.198267 18 6 0 -2.652373 -4.101122 -0.765295 19 1 0 -0.974175 -2.868752 -0.189985 20 6 0 -3.912926 -4.124846 -1.365422 21 1 0 -5.442612 -2.965819 -2.347684 22 1 0 -2.225090 -5.010966 -0.355093 23 1 0 -4.468095 -5.056010 -1.425855 24 6 0 -2.652297 1.185009 -1.140789 25 6 0 -2.416642 2.323501 -1.924778 26 6 0 -3.759298 1.165683 -0.277593 27 6 0 -3.277546 3.418801 -1.856901 28 1 0 -1.559753 2.367477 -2.588356 29 6 0 -4.620944 2.258628 -0.220694 30 1 0 -3.941894 0.306722 0.357402 31 6 0 -4.383254 3.387211 -1.006724 32 1 0 -3.083335 4.294068 -2.469440 33 1 0 -5.470093 2.229596 0.454609 34 1 0 -5.053289 4.239946 -0.953482 35 6 0 3.451104 -1.203341 -0.445595 36 6 0 3.703268 -2.350314 -1.211640 37 6 0 4.283948 -0.916268 0.648832 38 6 0 4.775961 -3.186635 -0.901258 39 1 0 3.069691 -2.602226 -2.055159 40 6 0 5.354705 -1.753819 0.952629 41 1 0 4.078233 -0.051107 1.266876 42 6 0 5.605767 -2.888571 0.179363 43 1 0 4.961883 -4.068831 -1.506578 44 1 0 5.990182 -1.521028 1.801523 45 1 0 6.441075 -3.539252 0.420063 46 6 0 2.687495 1.578159 -0.675774 47 6 0 3.973202 1.890504 -1.140163 48 6 0 1.865322 2.603358 -0.189777 49 6 0 4.427679 3.207742 -1.117337 50 1 0 4.623636 1.100196 -1.502829 51 6 0 2.319471 3.922470 -0.174796 52 1 0 0.878044 2.357208 0.188714 53 6 0 3.600345 4.225696 -0.636699 54 1 0 5.427743 3.440010 -1.471247 55 1 0 1.676595 4.708943 0.208639 56 1 0 3.957099 5.251167 -0.616907 57 6 0 -1.589321 -0.008540 1.799916 58 6 0 -2.410048 -1.074555 2.178103 59 6 0 -1.895172 1.275519 2.266988 60 6 0 -3.533655 -0.857058 2.984022 61 1 0 -2.192037 -2.081525 1.840596 62 6 0 -3.011659 1.494487 3.075195 63 1 0 -1.263652 2.115947 1.995376 64 6 0 -3.842466 0.428909 3.428692 65 1 0 -4.165706 -1.696675 3.262557 66 1 0 -3.235034 2.499236 3.424702 67 1 0 -4.716127 0.597810 4.051913 68 35 0 1.480376 -0.130559 2.630026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142291 0.0683422 0.0636931 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.4773010946 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.2558751033 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24963 LenP2D= 76183. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999721 0.023630 -0.000428 0.000561 Ang= 2.71 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36170600 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24963 LenP2D= 76183. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000292180 -0.000168526 0.000126439 2 6 -0.000055919 0.000022609 -0.000068975 3 1 0.000003708 0.000008353 0.000019251 4 1 0.000007860 -0.000015718 -0.000007358 5 6 0.000018452 -0.000004813 0.000129572 6 1 0.000007579 -0.000022858 0.000018236 7 1 -0.000020348 0.000012495 0.000056802 8 6 -0.000010387 -0.000030267 -0.000009172 9 1 -0.000023688 0.000022068 -0.000001957 10 1 -0.000017724 0.000023250 -0.000009434 11 15 0.000171790 0.000188054 0.000054906 12 46 -0.000035096 0.000166803 0.000008665 13 6 -0.000107400 0.000153645 -0.000103549 14 6 0.000131557 -0.000014863 0.000067039 15 6 -0.000100520 -0.000034478 -0.000026791 16 6 0.000004919 0.000036700 0.000001323 17 1 0.000092664 0.000047958 -0.000033408 18 6 0.000005692 0.000016749 -0.000002940 19 1 0.000000623 -0.000073656 -0.000037277 20 6 -0.000087272 -0.000058480 -0.000015166 21 1 -0.000001624 -0.000011820 0.000007715 22 1 0.000006025 0.000008364 -0.000010834 23 1 0.000024793 0.000013863 0.000003529 24 6 -0.000072582 -0.000082853 -0.000141157 25 6 -0.000071672 0.000000877 0.000026322 26 6 0.000054921 -0.000049500 -0.000011991 27 6 -0.000032667 0.000036930 0.000002418 28 1 0.000003735 0.000022511 -0.000057243 29 6 -0.000069207 -0.000001864 0.000012600 30 1 -0.000066165 0.000040404 0.000140486 31 6 0.000015123 -0.000014403 0.000002412 32 1 -0.000003232 -0.000003422 0.000000702 33 1 -0.000010778 0.000009839 -0.000016817 34 1 0.000006227 0.000014008 0.000005291 35 6 0.000090005 -0.000104978 -0.000102755 36 6 -0.000058132 0.000077962 -0.000007091 37 6 0.000074473 -0.000023774 -0.000107573 38 6 -0.000051509 -0.000048751 -0.000026317 39 1 -0.000049620 -0.000021888 0.000010464 40 6 0.000019035 0.000042694 -0.000061626 41 1 -0.000010965 -0.000009291 0.000069254 42 6 0.000043573 -0.000015885 0.000076983 43 1 0.000002080 -0.000012661 -0.000002359 44 1 0.000007085 -0.000014288 -0.000007300 45 1 -0.000006156 -0.000013602 -0.000006252 46 6 -0.000059904 0.000116290 0.000083918 47 6 -0.000137237 -0.000001474 0.000035832 48 6 0.000010928 -0.000046378 0.000046434 49 6 0.000020814 -0.000103946 0.000101392 50 1 0.000043500 -0.000059286 -0.000027985 51 6 -0.000068082 0.000077261 -0.000052915 52 1 -0.000097679 -0.000072117 -0.000186447 53 6 0.000113694 -0.000006571 -0.000066019 54 1 -0.000002528 -0.000001969 -0.000015090 55 1 0.000013049 -0.000012488 0.000018263 56 1 -0.000014901 -0.000007427 0.000003560 57 6 -0.000056715 0.000025467 -0.000165071 58 6 -0.000158100 -0.000004294 -0.000003935 59 6 -0.000103075 -0.000022190 0.000093576 60 6 0.000062646 -0.000010239 -0.000056705 61 1 0.000129366 -0.000045736 0.000227049 62 6 0.000135757 -0.000013963 -0.000027721 63 1 0.000016837 0.000090742 -0.000067358 64 6 0.000006637 0.000030858 0.000018402 65 1 0.000007377 -0.000001127 0.000016267 66 1 -0.000001587 0.000006577 -0.000003780 67 1 0.000008259 0.000019366 -0.000017329 68 35 0.000009509 -0.000070853 0.000080592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292180 RMS 0.000066383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369606 RMS 0.000072485 Search for a local minimum. Step number 37 out of a maximum of 408 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 32 34 35 36 37 DE= -3.28D-05 DEPred=-1.23D-05 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.6176D+00 8.1052D-01 Trust test= 2.67D+00 RLast= 2.70D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00152 0.00357 0.00406 0.00539 Eigenvalues --- 0.00671 0.00705 0.01184 0.01233 0.01436 Eigenvalues --- 0.01593 0.01628 0.01650 0.01766 0.01910 Eigenvalues --- 0.01937 0.02000 0.02023 0.02052 0.02061 Eigenvalues --- 0.02065 0.02083 0.02087 0.02097 0.02099 Eigenvalues --- 0.02106 0.02108 0.02113 0.02120 0.02124 Eigenvalues --- 0.02128 0.02129 0.02132 0.02136 0.02137 Eigenvalues --- 0.02140 0.02142 0.02144 0.02146 0.02148 Eigenvalues --- 0.02150 0.02154 0.02159 0.02162 0.02165 Eigenvalues --- 0.02176 0.02180 0.02186 0.02199 0.02212 Eigenvalues --- 0.02233 0.02300 0.02380 0.02558 0.02790 Eigenvalues --- 0.02798 0.03042 0.03879 0.04143 0.04482 Eigenvalues --- 0.04706 0.04775 0.05364 0.06017 0.06637 Eigenvalues --- 0.07113 0.07537 0.08015 0.08317 0.08509 Eigenvalues --- 0.08833 0.09122 0.09953 0.10473 0.10627 Eigenvalues --- 0.12111 0.12387 0.13881 0.14308 0.15130 Eigenvalues --- 0.15675 0.15934 0.15971 0.15975 0.15991 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16010 0.16021 0.16026 0.16032 0.16047 Eigenvalues --- 0.16062 0.16149 0.16213 0.16379 0.16723 Eigenvalues --- 0.16857 0.17943 0.19603 0.20288 0.21466 Eigenvalues --- 0.21871 0.21978 0.21988 0.22005 0.22008 Eigenvalues --- 0.22014 0.22038 0.22057 0.22063 0.22101 Eigenvalues --- 0.22255 0.22603 0.22872 0.23455 0.23523 Eigenvalues --- 0.23618 0.23735 0.24176 0.24493 0.24706 Eigenvalues --- 0.26318 0.27190 0.27773 0.28697 0.30853 Eigenvalues --- 0.32997 0.33745 0.33938 0.34064 0.34211 Eigenvalues --- 0.34244 0.34524 0.34794 0.35010 0.35042 Eigenvalues --- 0.35076 0.35095 0.35127 0.35185 0.35202 Eigenvalues --- 0.35244 0.35266 0.35268 0.35273 0.35288 Eigenvalues --- 0.35310 0.35393 0.35454 0.35469 0.35487 Eigenvalues --- 0.35540 0.35881 0.35960 0.36155 0.36356 Eigenvalues --- 0.36933 0.37723 0.41028 0.41278 0.41498 Eigenvalues --- 0.41734 0.41807 0.41923 0.41989 0.42162 Eigenvalues --- 0.42277 0.42553 0.44387 0.44960 0.45141 Eigenvalues --- 0.45266 0.45319 0.45526 0.45738 0.45758 Eigenvalues --- 0.45904 0.46006 0.46128 0.46241 0.46307 Eigenvalues --- 0.46332 0.46350 0.46537 0.46610 0.46785 Eigenvalues --- 0.46902 0.47719 0.50007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.71804219D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64861 0.25725 0.77320 -0.60212 -0.17807 RFO-DIIS coefs: 0.01325 0.00875 -0.05902 0.13815 0.00000 Iteration 1 RMS(Cart)= 0.01047745 RMS(Int)= 0.00003737 Iteration 2 RMS(Cart)= 0.00003007 RMS(Int)= 0.00003497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52361 0.00006 0.00042 0.00023 0.00063 3.52424 R2 4.32308 -0.00017 -0.00009 -0.00036 -0.00043 4.32265 R3 3.45444 -0.00012 0.00003 -0.00001 0.00002 3.45446 R4 3.45272 -0.00014 -0.00035 0.00002 -0.00033 3.45239 R5 2.06870 0.00001 0.00001 0.00002 0.00003 2.06873 R6 2.06814 -0.00001 0.00002 -0.00000 0.00002 2.06816 R7 2.90464 0.00005 -0.00022 0.00004 -0.00018 2.90446 R8 2.07085 0.00000 0.00005 -0.00002 0.00003 2.07088 R9 2.07148 -0.00004 -0.00001 -0.00007 -0.00008 2.07141 R10 2.90411 0.00005 -0.00006 0.00024 0.00011 2.90423 R11 2.06754 0.00003 -0.00004 0.00008 0.00004 2.06758 R12 2.06814 -0.00003 0.00009 -0.00004 0.00005 2.06819 R13 3.51414 0.00010 -0.00009 -0.00010 -0.00018 3.51396 R14 4.53160 -0.00006 -0.00012 0.00009 -0.00000 4.53159 R15 3.45154 0.00001 -0.00038 0.00020 -0.00018 3.45136 R16 3.46202 0.00004 0.00040 -0.00024 0.00016 3.46219 R17 3.86185 0.00001 0.00103 -0.00066 0.00037 3.86223 R18 4.73987 -0.00003 -0.00093 0.00046 -0.00047 4.73940 R19 2.64631 0.00020 0.00016 0.00007 0.00024 2.64655 R20 2.64914 0.00012 -0.00037 0.00031 -0.00006 2.64909 R21 2.63590 0.00002 -0.00009 0.00006 -0.00003 2.63587 R22 2.05006 0.00007 0.00001 0.00007 0.00008 2.05014 R23 2.63427 -0.00005 0.00010 -0.00010 -0.00000 2.63427 R24 2.05414 0.00004 0.00002 0.00002 0.00004 2.05418 R25 2.63794 0.00006 0.00012 -0.00002 0.00010 2.63803 R26 2.05196 -0.00001 0.00001 -0.00000 0.00001 2.05197 R27 2.63866 -0.00005 -0.00009 -0.00002 -0.00012 2.63855 R28 2.05160 -0.00001 0.00001 -0.00002 -0.00001 2.05158 R29 2.05184 0.00001 -0.00002 0.00002 0.00000 2.05184 R30 2.64989 0.00004 -0.00008 0.00011 0.00003 2.64992 R31 2.65299 -0.00014 -0.00015 -0.00004 -0.00020 2.65279 R32 2.63578 0.00001 -0.00004 0.00001 -0.00002 2.63576 R33 2.04975 -0.00003 0.00011 -0.00006 0.00005 2.04980 R34 2.63222 -0.00003 0.00005 -0.00000 0.00005 2.63227 R35 2.04787 -0.00007 0.00014 -0.00012 0.00003 2.04790 R36 2.63641 0.00003 0.00005 0.00003 0.00008 2.63650 R37 2.05191 -0.00001 0.00001 -0.00001 -0.00001 2.05190 R38 2.63753 0.00001 0.00002 -0.00004 -0.00002 2.63751 R39 2.05097 0.00000 -0.00002 0.00002 -0.00000 2.05097 R40 2.05185 0.00001 -0.00002 0.00002 0.00000 2.05185 R41 2.64964 0.00002 0.00000 -0.00004 -0.00004 2.64960 R42 2.65492 -0.00001 0.00003 -0.00007 -0.00004 2.65488 R43 2.63645 0.00006 -0.00004 0.00006 0.00002 2.63647 R44 2.04964 -0.00003 0.00010 -0.00007 0.00003 2.04967 R45 2.63229 -0.00004 0.00001 -0.00002 -0.00001 2.63228 R46 2.04650 -0.00007 0.00013 -0.00021 -0.00008 2.04641 R47 2.63558 -0.00004 0.00004 -0.00004 -0.00001 2.63558 R48 2.05212 0.00000 -0.00001 0.00001 -0.00000 2.05211 R49 2.63794 0.00004 -0.00004 0.00005 0.00002 2.63795 R50 2.05159 0.00000 -0.00001 0.00001 -0.00001 2.05158 R51 2.05195 0.00001 -0.00003 0.00003 0.00000 2.05195 R52 2.64984 -0.00000 -0.00007 0.00015 0.00008 2.64992 R53 2.64777 0.00004 0.00007 -0.00008 -0.00000 2.64777 R54 2.63357 -0.00009 -0.00000 -0.00009 -0.00009 2.63348 R55 2.05205 -0.00001 0.00006 -0.00008 -0.00002 2.05204 R56 2.63651 0.00003 0.00007 0.00003 0.00011 2.63662 R57 2.05152 -0.00002 0.00003 0.00002 0.00005 2.05156 R58 2.64003 0.00009 0.00001 0.00008 0.00009 2.64012 R59 2.05218 -0.00000 0.00002 -0.00001 0.00000 2.05219 R60 2.63611 -0.00006 0.00009 -0.00012 -0.00003 2.63608 R61 2.05177 -0.00001 0.00000 -0.00000 -0.00000 2.05177 R62 2.05212 0.00000 0.00000 0.00000 0.00000 2.05213 R63 2.64089 0.00008 0.00003 0.00010 0.00013 2.64103 R64 2.64596 0.00006 0.00013 -0.00006 0.00007 2.64603 R65 2.64515 0.00008 -0.00020 0.00014 -0.00006 2.64509 R66 2.04879 0.00019 -0.00013 0.00019 0.00006 2.04884 R67 2.63730 0.00012 -0.00006 0.00012 0.00007 2.63736 R68 2.05182 0.00006 0.00002 0.00006 0.00007 2.05189 R69 2.63670 0.00002 0.00004 -0.00004 -0.00001 2.63669 R70 2.05453 0.00001 -0.00004 0.00002 -0.00002 2.05451 R71 2.63930 -0.00001 -0.00016 0.00013 -0.00003 2.63928 R72 2.05414 0.00001 0.00002 -0.00001 0.00001 2.05415 R73 2.05296 0.00001 -0.00002 0.00002 -0.00001 2.05295 A1 2.04707 -0.00002 0.00240 -0.00061 0.00181 2.04888 A2 1.75402 0.00008 -0.00101 0.00017 -0.00081 1.75322 A3 1.80871 0.00012 -0.00032 0.00068 0.00030 1.80902 A4 1.97228 -0.00014 0.00137 -0.00114 0.00021 1.97249 A5 2.01022 -0.00011 -0.00240 0.00013 -0.00226 2.00796 A6 1.84193 0.00014 -0.00013 0.00102 0.00090 1.84283 A7 1.84139 -0.00004 -0.00036 0.00000 -0.00037 1.84102 A8 1.86562 -0.00001 -0.00025 -0.00031 -0.00053 1.86509 A9 2.04297 0.00007 0.00104 0.00046 0.00147 2.04444 A10 1.85989 0.00000 0.00017 -0.00014 0.00002 1.85991 A11 1.90748 -0.00003 -0.00032 -0.00011 -0.00040 1.90708 A12 1.93614 0.00000 -0.00032 0.00004 -0.00030 1.93584 A13 1.88167 0.00001 -0.00036 -0.00007 -0.00043 1.88125 A14 1.94192 0.00003 0.00049 -0.00044 0.00008 1.94200 A15 1.97599 -0.00006 -0.00013 0.00082 0.00064 1.97663 A16 1.85055 -0.00001 -0.00017 0.00017 -0.00001 1.85054 A17 1.89092 0.00005 -0.00016 0.00001 -0.00013 1.89079 A18 1.91742 -0.00001 0.00029 -0.00050 -0.00021 1.91721 A19 1.93253 0.00001 -0.00005 -0.00028 -0.00030 1.93223 A20 1.90557 -0.00004 -0.00013 0.00040 0.00023 1.90580 A21 1.95761 0.00004 0.00024 0.00014 0.00040 1.95800 A22 1.87543 0.00001 0.00020 -0.00007 0.00014 1.87557 A23 1.88731 0.00000 -0.00010 0.00008 -0.00003 1.88727 A24 1.90338 -0.00002 -0.00016 -0.00029 -0.00045 1.90293 A25 2.03207 -0.00005 0.00046 -0.00035 0.00015 2.03222 A26 1.80860 0.00020 -0.00026 0.00011 -0.00022 1.80838 A27 1.74820 0.00000 -0.00032 0.00055 0.00026 1.74845 A28 2.12508 -0.00017 0.00020 -0.00038 -0.00018 2.12490 A29 1.87927 0.00021 0.00018 0.00058 0.00073 1.88000 A30 1.82462 -0.00017 -0.00043 -0.00034 -0.00075 1.82387 A31 1.68915 0.00007 -0.00182 0.00076 -0.00120 1.68796 A32 1.49594 -0.00011 0.00003 -0.00041 -0.00060 1.49534 A33 3.03194 0.00003 0.00132 -0.00119 -0.00016 3.03178 A34 3.00445 0.00013 0.00127 -0.00066 0.00072 3.00517 A35 1.55722 -0.00010 0.00129 0.00034 0.00182 1.55904 A36 1.53757 0.00014 0.00060 -0.00075 0.00018 1.53776 A37 2.13514 0.00037 -0.00115 0.00131 0.00016 2.13530 A38 2.05971 -0.00036 0.00107 -0.00130 -0.00023 2.05947 A39 2.08619 -0.00000 0.00001 0.00003 0.00005 2.08624 A40 2.09578 -0.00009 0.00016 -0.00030 -0.00014 2.09564 A41 2.09343 0.00010 -0.00003 0.00019 0.00016 2.09359 A42 2.09388 -0.00002 -0.00014 0.00011 -0.00003 2.09385 A43 2.09897 0.00001 -0.00012 0.00014 0.00002 2.09900 A44 2.07972 0.00005 0.00016 0.00002 0.00018 2.07990 A45 2.10432 -0.00007 -0.00002 -0.00018 -0.00021 2.10412 A46 2.09729 0.00003 -0.00019 0.00023 0.00005 2.09733 A47 2.08973 0.00000 0.00007 -0.00004 0.00004 2.08977 A48 2.09616 -0.00004 0.00012 -0.00020 -0.00008 2.09608 A49 2.09402 0.00001 0.00017 -0.00019 -0.00002 2.09400 A50 2.09069 -0.00001 -0.00008 0.00009 0.00000 2.09069 A51 2.09839 0.00000 -0.00009 0.00010 0.00001 2.09840 A52 2.09408 0.00004 -0.00003 0.00008 0.00004 2.09412 A53 2.09461 -0.00004 0.00012 -0.00018 -0.00006 2.09455 A54 2.09449 0.00000 -0.00009 0.00011 0.00002 2.09451 A55 2.10490 0.00011 -0.00065 0.00023 -0.00043 2.10447 A56 2.09547 -0.00017 0.00038 -0.00027 0.00011 2.09559 A57 2.07996 0.00006 0.00019 0.00001 0.00020 2.08016 A58 2.10207 -0.00004 -0.00007 -0.00005 -0.00012 2.10194 A59 2.10333 0.00006 -0.00020 0.00026 0.00006 2.10338 A60 2.07778 -0.00001 0.00027 -0.00021 0.00006 2.07784 A61 2.09681 -0.00000 -0.00010 0.00002 -0.00008 2.09673 A62 2.09908 -0.00012 0.00004 -0.00031 -0.00027 2.09881 A63 2.08722 0.00013 0.00005 0.00029 0.00034 2.08756 A64 2.09562 -0.00002 -0.00004 0.00002 -0.00003 2.09559 A65 2.08881 0.00001 -0.00003 0.00004 0.00001 2.08882 A66 2.09876 0.00001 0.00007 -0.00006 0.00001 2.09878 A67 2.10147 0.00000 -0.00002 -0.00001 -0.00003 2.10145 A68 2.08106 0.00001 0.00004 0.00004 0.00008 2.08114 A69 2.10051 -0.00001 -0.00002 -0.00003 -0.00005 2.10045 A70 2.09032 0.00001 0.00004 0.00001 0.00005 2.09038 A71 2.09575 -0.00000 -0.00004 0.00001 -0.00003 2.09573 A72 2.09710 -0.00000 -0.00000 -0.00002 -0.00003 2.09707 A73 2.12546 0.00029 0.00006 0.00015 0.00021 2.12567 A74 2.07772 -0.00028 -0.00016 -0.00010 -0.00025 2.07747 A75 2.07846 -0.00002 0.00005 0.00005 0.00010 2.07856 A76 2.10261 -0.00001 -0.00004 -0.00002 -0.00006 2.10255 A77 2.10579 0.00005 0.00008 -0.00013 -0.00005 2.10574 A78 2.07479 -0.00004 -0.00005 0.00015 0.00010 2.07489 A79 2.09754 0.00003 -0.00004 0.00001 -0.00003 2.09751 A80 2.08887 -0.00003 0.00006 -0.00001 0.00004 2.08891 A81 2.09660 -0.00000 -0.00002 0.00002 -0.00000 2.09659 A82 2.09639 0.00001 0.00001 -0.00003 -0.00002 2.09637 A83 2.08818 0.00000 0.00002 0.00002 0.00004 2.08823 A84 2.09861 -0.00001 -0.00003 0.00000 -0.00002 2.09859 A85 2.10159 -0.00001 -0.00000 -0.00003 -0.00003 2.10155 A86 2.08467 0.00000 -0.00005 0.00005 0.00000 2.08467 A87 2.09690 0.00000 0.00005 -0.00002 0.00003 2.09693 A88 2.08969 -0.00000 0.00002 0.00003 0.00005 2.08974 A89 2.09599 0.00001 -0.00000 -0.00003 -0.00003 2.09597 A90 2.09749 -0.00001 -0.00002 -0.00000 -0.00002 2.09747 A91 2.12392 -0.00027 -0.00133 0.00061 -0.00072 2.12320 A92 2.07487 0.00024 0.00114 -0.00051 0.00062 2.07550 A93 2.08279 0.00004 0.00019 -0.00008 0.00011 2.08289 A94 2.09917 -0.00003 0.00008 -0.00010 -0.00002 2.09915 A95 2.09174 -0.00005 -0.00053 0.00036 -0.00016 2.09157 A96 2.09213 0.00008 0.00044 -0.00026 0.00018 2.09231 A97 2.09961 -0.00002 -0.00026 0.00015 -0.00011 2.09950 A98 2.08135 0.00008 0.00026 0.00005 0.00032 2.08167 A99 2.10210 -0.00006 0.00001 -0.00022 -0.00021 2.10189 A100 2.09581 0.00001 -0.00020 0.00015 -0.00006 2.09575 A101 2.09109 0.00001 0.00014 -0.00004 0.00010 2.09118 A102 2.09628 -0.00002 0.00007 -0.00011 -0.00004 2.09625 A103 2.09538 -0.00003 0.00006 -0.00006 -0.00000 2.09538 A104 2.08969 -0.00001 0.00006 -0.00006 -0.00001 2.08969 A105 2.09804 0.00003 -0.00011 0.00012 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-0.00036 0.00020 -0.00016 -3.13233 D179 3.13115 -0.00004 -0.00010 -0.00006 -0.00017 3.13099 D180 -0.00346 -0.00001 -0.00022 0.00011 -0.00012 -0.00358 D181 -3.10610 0.00005 0.00116 0.00047 0.00163 -3.10447 D182 0.02208 -0.00004 0.00171 -0.00122 0.00050 0.02258 D183 0.02478 -0.00001 0.00083 -0.00053 0.00030 0.02507 D184 -3.13023 -0.00010 0.00138 -0.00222 -0.00084 -3.13107 D185 3.11140 -0.00005 -0.00038 -0.00097 -0.00135 3.11005 D186 -0.02327 -0.00003 -0.00042 -0.00076 -0.00117 -0.02444 D187 -0.02015 0.00001 -0.00004 -0.00005 -0.00009 -0.02025 D188 3.12836 0.00003 -0.00008 0.00017 0.00008 3.12844 D189 -0.00845 0.00001 -0.00092 0.00055 -0.00037 -0.00882 D190 3.13338 -0.00002 -0.00028 -0.00033 -0.00061 3.13277 D191 -3.13682 0.00010 -0.00146 0.00220 0.00075 -3.13607 D192 0.00501 0.00007 -0.00082 0.00132 0.00051 0.00552 D193 -0.00091 0.00000 -0.00066 0.00062 -0.00003 -0.00094 D194 -3.13724 0.00000 -0.00023 0.00014 -0.00009 -3.13732 D195 3.13381 -0.00002 -0.00062 0.00041 -0.00021 3.13360 D196 -0.00252 -0.00002 -0.00019 -0.00007 -0.00026 -0.00278 D197 -0.01289 0.00001 0.00020 0.00003 0.00024 -0.01265 D198 3.13865 -0.00001 0.00041 -0.00040 0.00001 3.13866 D199 3.12847 0.00003 -0.00044 0.00092 0.00048 3.12894 D200 -0.00318 0.00002 -0.00023 0.00048 0.00025 -0.00293 D201 0.01752 -0.00001 0.00057 -0.00061 -0.00004 0.01748 D202 -3.13403 0.00001 0.00036 -0.00018 0.00019 -3.13384 D203 -3.12936 -0.00001 0.00014 -0.00013 0.00002 -3.12934 D204 0.00228 0.00000 -0.00007 0.00031 0.00024 0.00252 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.049676 0.001800 NO RMS Displacement 0.010484 0.001200 NO Predicted change in Energy=-6.791893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.466169 -0.195581 -1.145030 2 6 0 -0.782405 -0.175038 -2.879988 3 1 0 -0.674106 -1.226748 -3.163894 4 1 0 -1.562454 0.243195 -3.523697 5 6 0 0.555517 0.549430 -3.097711 6 1 0 0.668451 0.727929 -4.173023 7 1 0 0.553574 1.538539 -2.625288 8 6 0 1.769122 -0.258578 -2.611714 9 1 0 2.684062 0.083125 -3.104877 10 1 0 1.628484 -1.311827 -2.873786 11 15 0 2.015445 -0.118734 -0.773907 12 46 0 0.037519 -0.213079 0.578640 13 6 0 -2.494530 -1.705441 -1.211724 14 6 0 -3.755495 -1.726841 -1.820733 15 6 0 -1.951448 -2.894481 -0.705369 16 6 0 -4.466847 -2.923098 -1.913088 17 1 0 -4.185696 -0.809236 -2.207910 18 6 0 -2.661372 -4.089921 -0.806141 19 1 0 -0.980190 -2.867930 -0.217954 20 6 0 -3.921591 -4.104400 -1.407120 21 1 0 -5.447692 -2.931856 -2.378860 22 1 0 -2.236817 -5.004827 -0.404468 23 1 0 -4.479288 -5.033403 -1.476830 24 6 0 -2.644411 1.200544 -1.129451 25 6 0 -2.399591 2.349155 -1.895701 26 6 0 -3.754935 1.174131 -0.271151 27 6 0 -3.255612 3.447451 -1.815766 28 1 0 -1.539030 2.398888 -2.554146 29 6 0 -4.611613 2.270310 -0.202133 30 1 0 -3.943884 0.306941 0.350688 31 6 0 -4.365303 3.408801 -0.971016 32 1 0 -3.054463 4.330609 -2.414579 33 1 0 -5.463592 2.235880 0.469341 34 1 0 -5.031569 4.263852 -0.908422 35 6 0 3.453667 -1.196732 -0.449714 36 6 0 3.712524 -2.336006 -1.224927 37 6 0 4.282484 -0.915514 0.649256 38 6 0 4.787611 -3.170770 -0.918617 39 1 0 3.082329 -2.583016 -2.072441 40 6 0 5.355694 -1.751403 0.948917 41 1 0 4.072018 -0.056153 1.273683 42 6 0 5.613211 -2.878654 0.166834 43 1 0 4.978721 -4.047058 -1.530861 44 1 0 5.987995 -1.523258 1.801431 45 1 0 6.450347 -3.528141 0.404388 46 6 0 2.684321 1.583465 -0.665479 47 6 0 3.969109 1.900149 -1.129598 48 6 0 1.861350 2.604667 -0.172475 49 6 0 4.421773 3.217827 -1.099999 50 1 0 4.620103 1.112629 -1.497267 51 6 0 2.313774 3.924334 -0.150609 52 1 0 0.874906 2.355237 0.206114 53 6 0 3.593566 4.231907 -0.612584 54 1 0 5.421056 3.453555 -1.453833 55 1 0 1.670376 4.707744 0.238184 56 1 0 3.948899 5.257760 -0.587572 57 6 0 -1.592367 -0.028770 1.797913 58 6 0 -2.415639 -1.098146 2.161041 59 6 0 -1.898460 1.250131 2.278878 60 6 0 -3.541899 -0.888770 2.965349 61 1 0 -2.198074 -2.101302 1.811987 62 6 0 -3.017538 1.460875 3.085750 63 1 0 -1.265295 2.093149 2.019227 64 6 0 -3.850790 0.392267 3.423964 65 1 0 -4.176044 -1.730814 3.231482 66 1 0 -3.240909 2.461762 3.446191 67 1 0 -4.726495 0.554972 4.045956 68 35 0 1.475657 -0.165461 2.632774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142580 0.0683564 0.0637147 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.9140490802 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.6925654053 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24972 LenP2D= 76212. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004656 0.000491 0.000263 Ang= -0.54 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36171598 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24972 LenP2D= 76212. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000209729 -0.000126044 0.000132879 2 6 -0.000066936 0.000002984 -0.000048334 3 1 0.000002048 0.000001933 0.000007604 4 1 0.000006393 0.000005630 -0.000016026 5 6 0.000008324 -0.000026666 0.000064362 6 1 0.000009252 -0.000021835 0.000007068 7 1 -0.000014052 -0.000003549 0.000037871 8 6 0.000024756 -0.000003219 -0.000019551 9 1 -0.000015847 0.000020028 0.000005658 10 1 -0.000005906 0.000017372 -0.000010473 11 15 0.000132969 0.000157951 -0.000032060 12 46 -0.000019189 0.000137976 0.000024408 13 6 -0.000016330 0.000213143 -0.000048104 14 6 0.000063947 -0.000045244 0.000025491 15 6 -0.000103183 -0.000048811 0.000014128 16 6 -0.000001029 0.000000449 0.000001061 17 1 0.000040020 0.000022914 -0.000002698 18 6 -0.000014062 0.000008158 -0.000005681 19 1 0.000007782 -0.000027327 -0.000019919 20 6 -0.000032514 -0.000017021 -0.000009677 21 1 -0.000002999 -0.000009390 0.000003358 22 1 0.000002184 0.000007144 -0.000007815 23 1 0.000024326 0.000015489 0.000006495 24 6 -0.000042717 -0.000062625 -0.000066088 25 6 -0.000065961 0.000006034 0.000011734 26 6 0.000074876 -0.000023102 -0.000005732 27 6 -0.000027560 0.000014078 0.000009149 28 1 0.000023114 0.000009466 -0.000015247 29 6 -0.000046185 0.000002285 0.000012827 30 1 -0.000041220 0.000056656 0.000075292 31 6 -0.000002365 -0.000016598 -0.000003081 32 1 -0.000001878 -0.000000104 0.000000007 33 1 -0.000004619 0.000006509 -0.000006746 34 1 0.000003170 0.000013124 0.000003359 35 6 0.000063427 -0.000098662 -0.000035246 36 6 -0.000029616 0.000064616 0.000006909 37 6 0.000029576 -0.000025903 -0.000086626 38 6 -0.000056558 -0.000053606 -0.000030170 39 1 -0.000063912 -0.000028265 -0.000007872 40 6 0.000028826 0.000049227 -0.000056838 41 1 -0.000002964 -0.000007802 0.000045652 42 6 0.000044137 -0.000017748 0.000074629 43 1 0.000002799 -0.000010514 0.000000273 44 1 0.000005359 -0.000015652 -0.000005980 45 1 -0.000008367 -0.000012973 -0.000005620 46 6 -0.000047728 0.000070964 0.000094442 47 6 -0.000107804 0.000003866 0.000002012 48 6 0.000003729 -0.000048505 0.000041852 49 6 0.000023817 -0.000082241 0.000075354 50 1 0.000027689 -0.000040841 -0.000020395 51 6 -0.000068709 0.000055875 -0.000043253 52 1 -0.000079563 -0.000073506 -0.000118822 53 6 0.000093338 0.000001203 -0.000055727 54 1 -0.000000037 -0.000004599 -0.000013453 55 1 0.000014471 -0.000011612 0.000018380 56 1 -0.000014609 -0.000008872 0.000002594 57 6 -0.000009051 -0.000002562 -0.000139528 58 6 -0.000149501 0.000031748 0.000029103 59 6 -0.000129907 -0.000034060 0.000097688 60 6 0.000055850 -0.000014229 -0.000066438 61 1 0.000092219 -0.000035948 0.000101423 62 6 0.000089089 -0.000010198 -0.000042768 63 1 0.000024595 0.000051963 -0.000045762 64 6 0.000006157 0.000034567 0.000024673 65 1 0.000006872 -0.000012092 0.000006669 66 1 0.000006660 0.000007151 0.000002753 67 1 0.000008921 0.000018687 -0.000019865 68 35 0.000032462 -0.000027266 0.000044437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213143 RMS 0.000051639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322348 RMS 0.000045876 Search for a local minimum. Step number 38 out of a maximum of 408 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 32 34 35 36 37 38 DE= -9.97D-06 DEPred=-6.79D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 1.6176D+00 1.6147D-01 Trust test= 1.47D+00 RLast= 5.38D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00143 0.00347 0.00415 0.00537 Eigenvalues --- 0.00672 0.00749 0.01115 0.01254 0.01436 Eigenvalues --- 0.01586 0.01623 0.01649 0.01783 0.01899 Eigenvalues --- 0.01949 0.02019 0.02029 0.02052 0.02060 Eigenvalues --- 0.02068 0.02082 0.02086 0.02098 0.02100 Eigenvalues --- 0.02106 0.02109 0.02113 0.02122 0.02124 Eigenvalues --- 0.02128 0.02130 0.02133 0.02136 0.02138 Eigenvalues --- 0.02141 0.02142 0.02144 0.02147 0.02149 Eigenvalues --- 0.02151 0.02153 0.02158 0.02163 0.02166 Eigenvalues --- 0.02177 0.02183 0.02185 0.02199 0.02212 Eigenvalues --- 0.02233 0.02317 0.02419 0.02543 0.02659 Eigenvalues --- 0.02825 0.03072 0.03899 0.04170 0.04475 Eigenvalues --- 0.04687 0.04800 0.05488 0.06029 0.06295 Eigenvalues --- 0.07188 0.07463 0.08151 0.08425 0.08612 Eigenvalues --- 0.08985 0.09306 0.09729 0.10404 0.10627 Eigenvalues --- 0.12236 0.12387 0.13872 0.14353 0.15203 Eigenvalues --- 0.15694 0.15925 0.15967 0.15980 0.15989 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16013 0.16018 0.16028 0.16039 0.16057 Eigenvalues --- 0.16068 0.16109 0.16185 0.16261 0.16710 Eigenvalues --- 0.16771 0.17807 0.19641 0.20291 0.21457 Eigenvalues --- 0.21872 0.21974 0.21995 0.22006 0.22009 Eigenvalues --- 0.22015 0.22037 0.22055 0.22069 0.22091 Eigenvalues --- 0.22294 0.22711 0.22954 0.23447 0.23496 Eigenvalues --- 0.23624 0.23704 0.24168 0.24475 0.24567 Eigenvalues --- 0.26527 0.27186 0.27714 0.28030 0.31311 Eigenvalues --- 0.33475 0.33714 0.33937 0.34077 0.34213 Eigenvalues --- 0.34257 0.34549 0.34812 0.35013 0.35042 Eigenvalues --- 0.35075 0.35094 0.35127 0.35184 0.35202 Eigenvalues --- 0.35224 0.35246 0.35266 0.35268 0.35281 Eigenvalues --- 0.35289 0.35372 0.35437 0.35466 0.35486 Eigenvalues --- 0.35541 0.35889 0.35957 0.36137 0.36290 Eigenvalues --- 0.36453 0.38385 0.41061 0.41184 0.41475 Eigenvalues --- 0.41713 0.41837 0.41881 0.42020 0.42076 Eigenvalues --- 0.42233 0.42618 0.44011 0.44973 0.45158 Eigenvalues --- 0.45257 0.45301 0.45541 0.45730 0.45766 Eigenvalues --- 0.45845 0.45926 0.46140 0.46252 0.46296 Eigenvalues --- 0.46331 0.46341 0.46485 0.46620 0.46768 Eigenvalues --- 0.46898 0.47369 0.49881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.60275828D-05. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.97997 -0.76385 -1.45980 1.27581 RFO-DIIS coefs: 0.36195 -0.49537 0.77026 -0.70904 0.00000 Iteration 1 RMS(Cart)= 0.03006109 RMS(Int)= 0.00017534 Iteration 2 RMS(Cart)= 0.00025848 RMS(Int)= 0.00008252 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52424 -0.00001 0.00048 -0.00024 0.00023 3.52448 R2 4.32265 -0.00001 -0.00195 0.00088 -0.00095 4.32170 R3 3.45446 -0.00010 0.00007 -0.00011 -0.00004 3.45442 R4 3.45239 -0.00008 0.00020 -0.00010 0.00010 3.45249 R5 2.06873 0.00000 -0.00002 0.00006 0.00004 2.06877 R6 2.06816 0.00001 -0.00014 0.00004 -0.00011 2.06805 R7 2.90446 -0.00001 0.00034 -0.00024 -0.00001 2.90445 R8 2.07088 -0.00001 -0.00004 -0.00001 -0.00005 2.07083 R9 2.07141 -0.00003 0.00022 -0.00009 0.00013 2.07153 R10 2.90423 -0.00002 0.00045 -0.00034 -0.00001 2.90422 R11 2.06758 0.00002 -0.00004 -0.00001 -0.00005 2.06753 R12 2.06819 -0.00002 -0.00022 -0.00004 -0.00026 2.06793 R13 3.51396 0.00006 0.00014 -0.00024 -0.00017 3.51379 R14 4.53159 -0.00003 -0.00031 0.00006 -0.00017 4.53142 R15 3.45136 0.00006 0.00063 0.00017 0.00080 3.45216 R16 3.46219 -0.00000 -0.00088 0.00048 -0.00040 3.46179 R17 3.86223 0.00002 -0.00010 -0.00019 -0.00028 3.86194 R18 4.73940 -0.00004 0.00133 -0.00017 0.00116 4.74056 R19 2.64655 0.00008 0.00064 -0.00030 0.00033 2.64688 R20 2.64909 0.00010 -0.00011 0.00015 0.00004 2.64913 R21 2.63587 0.00002 -0.00011 0.00001 -0.00010 2.63576 R22 2.05014 0.00003 0.00016 -0.00006 0.00010 2.05023 R23 2.63427 -0.00004 0.00006 0.00002 0.00008 2.63435 R24 2.05418 0.00001 0.00000 0.00004 0.00004 2.05422 R25 2.63803 0.00001 0.00024 -0.00012 0.00012 2.63815 R26 2.05197 -0.00001 0.00000 0.00003 0.00003 2.05200 R27 2.63855 -0.00001 -0.00021 -0.00002 -0.00023 2.63831 R28 2.05158 -0.00000 -0.00002 -0.00001 -0.00003 2.05155 R29 2.05184 0.00001 0.00002 -0.00001 0.00000 2.05184 R30 2.64992 0.00002 -0.00011 0.00007 -0.00003 2.64989 R31 2.65279 -0.00005 -0.00036 0.00018 -0.00018 2.65260 R32 2.63576 -0.00000 0.00002 -0.00005 -0.00002 2.63573 R33 2.04980 -0.00003 0.00008 0.00003 0.00012 2.04991 R34 2.63227 -0.00003 -0.00001 -0.00007 -0.00008 2.63219 R35 2.04790 -0.00007 -0.00007 -0.00011 -0.00017 2.04772 R36 2.63650 0.00001 0.00004 0.00004 0.00008 2.63658 R37 2.05190 -0.00000 -0.00001 -0.00000 -0.00002 2.05189 R38 2.63751 -0.00000 0.00001 -0.00005 -0.00004 2.63748 R39 2.05097 0.00000 0.00002 -0.00000 0.00001 2.05098 R40 2.05185 0.00001 0.00001 -0.00002 -0.00001 2.05183 R41 2.64960 0.00003 0.00005 0.00005 0.00011 2.64971 R42 2.65488 0.00001 -0.00009 0.00007 -0.00002 2.65486 R43 2.63647 0.00005 -0.00001 0.00011 0.00010 2.63657 R44 2.04967 -0.00005 0.00003 -0.00008 -0.00004 2.04962 R45 2.63228 -0.00004 0.00007 -0.00009 -0.00002 2.63226 R46 2.04641 -0.00005 -0.00024 0.00014 -0.00011 2.04631 R47 2.63558 -0.00005 -0.00001 -0.00006 -0.00008 2.63550 R48 2.05211 0.00001 0.00002 -0.00002 -0.00000 2.05211 R49 2.63795 0.00004 0.00003 0.00001 0.00003 2.63799 R50 2.05158 0.00000 0.00001 -0.00001 0.00000 2.05159 R51 2.05195 0.00001 0.00003 -0.00003 -0.00000 2.05195 R52 2.64992 -0.00000 0.00011 -0.00004 0.00006 2.64998 R53 2.64777 -0.00002 -0.00051 0.00019 -0.00032 2.64745 R54 2.63348 -0.00006 -0.00025 -0.00009 -0.00034 2.63314 R55 2.05204 -0.00001 -0.00004 0.00010 0.00006 2.05210 R56 2.63662 0.00002 0.00017 0.00012 0.00028 2.63690 R57 2.05156 -0.00002 0.00022 -0.00037 -0.00015 2.05141 R58 2.64012 0.00007 0.00021 0.00010 0.00031 2.64043 R59 2.05219 -0.00001 -0.00001 0.00004 0.00003 2.05222 R60 2.63608 -0.00006 -0.00013 -0.00005 -0.00019 2.63589 R61 2.05177 -0.00001 -0.00002 0.00000 -0.00002 2.05175 R62 2.05213 0.00000 0.00000 0.00001 0.00001 2.05214 R63 2.64103 0.00003 0.00061 -0.00022 0.00039 2.64142 R64 2.64603 0.00001 0.00014 -0.00028 -0.00014 2.64589 R65 2.64509 0.00009 -0.00009 0.00010 0.00001 2.64509 R66 2.04884 0.00009 0.00031 0.00002 0.00033 2.04918 R67 2.63736 0.00009 0.00016 -0.00004 0.00012 2.63749 R68 2.05189 0.00003 0.00008 -0.00012 -0.00004 2.05186 R69 2.63669 0.00001 -0.00004 0.00001 -0.00003 2.63666 R70 2.05451 0.00001 0.00002 -0.00005 -0.00003 2.05448 R71 2.63928 -0.00002 0.00001 -0.00006 -0.00004 2.63923 R72 2.05415 0.00000 -0.00000 0.00002 0.00001 2.05416 R73 2.05295 0.00002 0.00001 -0.00002 -0.00001 2.05294 A1 2.04888 -0.00001 -0.00134 -0.00022 -0.00149 2.04739 A2 1.75322 0.00004 0.00140 0.00019 0.00159 1.75481 A3 1.80902 0.00004 -0.00069 -0.00014 -0.00087 1.80815 A4 1.97249 -0.00009 -0.00020 0.00011 -0.00010 1.97239 A5 2.00796 -0.00005 0.00104 -0.00021 0.00081 2.00877 A6 1.84283 0.00010 -0.00014 0.00034 0.00022 1.84305 A7 1.84102 -0.00002 0.00118 0.00009 0.00133 1.84236 A8 1.86509 -0.00001 -0.00015 -0.00007 -0.00014 1.86495 A9 2.04444 0.00004 -0.00154 -0.00004 -0.00181 2.04263 A10 1.85991 0.00001 -0.00023 0.00009 -0.00018 1.85974 A11 1.90708 -0.00001 0.00020 0.00011 0.00039 1.90747 A12 1.93584 -0.00000 0.00064 -0.00015 0.00054 1.93639 A13 1.88125 -0.00000 0.00071 -0.00007 0.00075 1.88200 A14 1.94200 0.00003 -0.00034 -0.00025 -0.00059 1.94141 A15 1.97663 -0.00004 -0.00085 0.00015 -0.00089 1.97574 A16 1.85054 -0.00001 0.00029 0.00039 0.00066 1.85120 A17 1.89079 0.00003 0.00032 0.00006 0.00044 1.89123 A18 1.91721 -0.00001 -0.00001 -0.00025 -0.00022 1.91699 A19 1.93223 0.00000 0.00051 -0.00015 0.00040 1.93263 A20 1.90580 -0.00004 -0.00043 -0.00008 -0.00042 1.90538 A21 1.95800 0.00004 -0.00082 -0.00040 -0.00146 1.95654 A22 1.87557 0.00001 -0.00021 0.00007 -0.00018 1.87540 A23 1.88727 -0.00000 -0.00005 0.00025 0.00033 1.88761 A24 1.90293 -0.00001 0.00105 0.00034 0.00140 1.90433 A25 2.03222 -0.00003 -0.00056 0.00025 -0.00035 2.03187 A26 1.80838 0.00012 0.00049 0.00074 0.00122 1.80961 A27 1.74845 0.00003 -0.00029 0.00062 0.00034 1.74880 A28 2.12490 -0.00009 -0.00345 -0.00060 -0.00407 2.12083 A29 1.88000 0.00012 0.00482 0.00121 0.00606 1.88606 A30 1.82387 -0.00013 -0.00043 -0.00230 -0.00273 1.82114 A31 1.68796 0.00002 0.00238 -0.00020 0.00156 1.68952 A32 1.49534 -0.00001 -0.00137 0.00047 -0.00104 1.49430 A33 3.03178 0.00001 -0.00105 0.00027 -0.00174 3.03004 A34 3.00517 -0.00000 0.00737 -0.00097 0.00619 3.01136 A35 1.55904 -0.00003 -0.00231 -0.00010 -0.00236 1.55668 A36 1.53776 0.00002 0.00017 -0.00020 0.00097 1.53873 A37 2.13530 0.00032 -0.00009 0.00045 0.00036 2.13565 A38 2.05947 -0.00031 -0.00009 -0.00025 -0.00034 2.05914 A39 2.08624 -0.00001 0.00020 -0.00026 -0.00006 2.08618 A40 2.09564 -0.00005 -0.00037 0.00021 -0.00016 2.09548 A41 2.09359 0.00005 0.00027 -0.00020 0.00006 2.09365 A42 2.09385 -0.00001 0.00009 0.00000 0.00009 2.09394 A43 2.09900 0.00001 0.00002 0.00010 0.00011 2.09911 A44 2.07990 0.00001 0.00011 0.00020 0.00031 2.08021 A45 2.10412 -0.00003 -0.00012 -0.00031 -0.00043 2.10369 A46 2.09733 0.00003 0.00006 0.00007 0.00013 2.09747 A47 2.08977 -0.00000 0.00014 -0.00001 0.00014 2.08991 A48 2.09608 -0.00003 -0.00021 -0.00006 -0.00027 2.09581 A49 2.09400 -0.00000 -0.00013 0.00006 -0.00008 2.09393 A50 2.09069 -0.00000 0.00006 -0.00006 0.00000 2.09069 A51 2.09840 0.00001 0.00008 -0.00001 0.00008 2.09848 A52 2.09412 0.00002 0.00023 -0.00017 0.00005 2.09417 A53 2.09455 -0.00003 -0.00020 -0.00000 -0.00021 2.09434 A54 2.09451 0.00001 -0.00002 0.00018 0.00015 2.09466 A55 2.10447 0.00000 0.00030 -0.00017 0.00012 2.10459 A56 2.09559 -0.00003 -0.00040 0.00011 -0.00029 2.09529 A57 2.08016 0.00003 0.00024 -0.00005 0.00019 2.08035 A58 2.10194 -0.00002 -0.00015 -0.00006 -0.00021 2.10173 A59 2.10338 0.00003 0.00022 0.00019 0.00041 2.10380 A60 2.07784 -0.00001 -0.00007 -0.00013 -0.00020 2.07764 A61 2.09673 -0.00000 -0.00003 0.00007 0.00004 2.09677 A62 2.09881 -0.00006 -0.00049 0.00002 -0.00046 2.09835 A63 2.08756 0.00006 0.00053 -0.00011 0.00043 2.08799 A64 2.09559 -0.00001 -0.00002 0.00007 0.00005 2.09564 A65 2.08882 0.00001 0.00010 -0.00007 0.00003 2.08885 A66 2.09878 0.00000 -0.00008 -0.00000 -0.00008 2.09869 A67 2.10145 0.00000 -0.00007 -0.00005 -0.00011 2.10133 A68 2.08114 0.00000 0.00010 0.00001 0.00011 2.08125 A69 2.10045 -0.00000 -0.00003 0.00003 0.00000 2.10046 A70 2.09038 0.00001 0.00003 0.00003 0.00005 2.09043 A71 2.09573 -0.00000 -0.00002 0.00002 0.00000 2.09573 A72 2.09707 -0.00000 -0.00000 -0.00005 -0.00005 2.09702 A73 2.12567 0.00025 -0.00008 0.00134 0.00125 2.12692 A74 2.07747 -0.00022 0.00031 -0.00127 -0.00097 2.07649 A75 2.07856 -0.00003 -0.00011 -0.00003 -0.00014 2.07841 A76 2.10255 -0.00000 0.00017 -0.00009 0.00008 2.10263 A77 2.10574 0.00004 -0.00008 0.00035 0.00027 2.10602 A78 2.07489 -0.00004 -0.00009 -0.00026 -0.00036 2.07454 A79 2.09751 0.00002 -0.00000 0.00007 0.00007 2.09758 A80 2.08891 -0.00002 -0.00011 -0.00015 -0.00027 2.08864 A81 2.09659 -0.00000 0.00011 0.00008 0.00019 2.09678 A82 2.09637 0.00000 -0.00007 0.00007 0.00000 2.09637 A83 2.08823 -0.00000 0.00008 -0.00007 0.00000 2.08823 A84 2.09859 -0.00000 -0.00001 0.00000 -0.00000 2.09858 A85 2.10155 0.00000 0.00010 -0.00002 0.00007 2.10163 A86 2.08467 0.00000 -0.00009 0.00004 -0.00005 2.08462 A87 2.09693 -0.00000 -0.00000 -0.00002 -0.00002 2.09691 A88 2.08974 -0.00000 -0.00007 -0.00000 -0.00007 2.08967 A89 2.09597 0.00001 -0.00005 0.00006 0.00001 2.09597 A90 2.09747 -0.00000 0.00012 -0.00005 0.00007 2.09754 A91 2.12320 -0.00010 -0.00091 -0.00137 -0.00228 2.12091 A92 2.07550 0.00007 0.00046 0.00155 0.00201 2.07750 A93 2.08289 0.00003 0.00059 -0.00011 0.00048 2.08337 A94 2.09915 -0.00003 -0.00026 0.00013 -0.00013 2.09902 A95 2.09157 -0.00003 0.00015 -0.00043 -0.00028 2.09129 A96 2.09231 0.00006 0.00010 0.00030 0.00039 2.09270 A97 2.09950 0.00001 -0.00039 0.00001 -0.00038 2.09912 A98 2.08167 0.00002 -0.00005 0.00046 0.00041 2.08208 A99 2.10189 -0.00003 0.00040 -0.00047 -0.00007 2.10182 A100 2.09575 0.00001 -0.00013 -0.00002 -0.00015 2.09560 A101 2.09118 0.00000 0.00009 0.00010 0.00019 2.09137 A102 2.09625 -0.00002 0.00004 -0.00007 -0.00004 2.09621 A103 2.09538 -0.00003 0.00003 -0.00001 0.00002 2.09539 A104 2.08969 -0.00001 0.00013 -0.00013 0.00000 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A123 2.09625 -0.00001 -0.00006 -0.00004 -0.00009 2.09616 A124 2.08381 0.00000 0.00004 -0.00005 -0.00001 2.08380 A125 2.09919 0.00002 -0.00001 0.00009 0.00007 2.09926 A126 2.10015 -0.00002 -0.00002 -0.00003 -0.00005 2.10009 D1 1.57106 -0.00001 0.00756 -0.00010 0.00742 1.57848 D2 -2.73734 -0.00002 0.00775 0.00001 0.00776 -2.72958 D3 -0.55451 0.00000 0.00736 -0.00029 0.00705 -0.54746 D4 -0.57419 0.00008 0.00750 -0.00026 0.00721 -0.56698 D5 1.40060 0.00007 0.00769 -0.00015 0.00755 1.40815 D6 -2.69976 0.00009 0.00729 -0.00045 0.00684 -2.69292 D7 -2.47701 -0.00006 0.00738 -0.00065 0.00671 -2.47030 D8 -0.50222 -0.00006 0.00757 -0.00054 0.00704 -0.49518 D9 1.68061 -0.00004 0.00718 -0.00083 0.00634 1.68695 D10 0.03208 -0.00001 -0.01372 0.00031 -0.01341 0.01867 D11 3.04317 -0.00001 -0.00600 -0.00062 -0.00670 3.03647 D12 2.88806 0.00002 -0.08317 -0.00107 -0.08426 2.80381 D13 2.06083 -0.00003 -0.01296 0.00049 -0.01245 2.04838 D14 -1.21127 -0.00004 -0.00524 -0.00043 -0.00573 -1.21701 D15 -1.36638 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-0.00012 -0.01536 -0.00182 -0.01718 -1.31216 D52 2.86112 0.00005 -0.00992 -0.00013 -0.01004 2.85108 D53 -1.04019 0.00000 -0.01486 -0.00004 -0.01491 -1.05510 D54 0.84078 -0.00009 -0.01528 -0.00209 -0.01738 0.82340 D55 -1.38789 0.00005 -0.00964 0.00028 -0.00931 -1.39720 D56 0.99398 0.00001 -0.01458 0.00037 -0.01418 0.97980 D57 2.87495 -0.00009 -0.01500 -0.00169 -0.01665 2.85830 D58 -0.11616 0.00001 0.01501 -0.00031 0.01477 -0.10139 D59 -1.99086 -0.00003 -0.00488 -0.00014 -0.00507 -1.99593 D60 3.05632 -0.00000 0.02301 -0.00024 0.02275 3.07906 D61 -2.35158 -0.00004 0.01880 -0.00114 0.01772 -2.33386 D62 2.05691 -0.00007 -0.00109 -0.00098 -0.00212 2.05479 D63 0.82089 -0.00005 0.02681 -0.00107 0.02570 0.84659 D64 1.82938 0.00010 0.01755 0.00139 0.01902 1.84840 D65 -0.04532 0.00006 -0.00234 0.00156 -0.00082 -0.04614 D66 -1.28133 0.00009 0.02555 0.00147 0.02700 -1.25434 D67 -0.54343 0.00007 -0.00157 0.00219 0.00063 -0.54280 D68 2.65735 0.00006 -0.00353 0.00145 -0.00207 2.65528 D69 1.78684 0.00006 -0.00510 0.00281 -0.00230 1.78454 D70 -1.29556 0.00005 -0.00706 0.00207 -0.00500 -1.30056 D71 -2.36736 0.00004 -0.00128 0.00200 0.00073 -2.36664 D72 0.83341 0.00003 -0.00323 0.00126 -0.00197 0.83144 D73 -1.22817 0.00002 0.01133 -0.00054 0.01079 -1.21737 D74 1.85226 0.00008 0.01409 0.00071 0.01480 1.86706 D75 2.92300 0.00000 0.01013 -0.00163 0.00850 2.93149 D76 -0.27976 0.00005 0.01288 -0.00038 0.01251 -0.26725 D77 0.64044 0.00013 0.01164 -0.00016 0.01148 0.65192 D78 -2.56232 0.00018 0.01440 0.00109 0.01549 -2.54683 D79 1.39657 -0.00004 0.00011 -0.00157 -0.00147 1.39510 D80 -1.73311 -0.00003 0.00061 -0.00144 -0.00084 -1.73394 D81 -2.99935 -0.00001 0.01957 -0.00169 0.01788 -2.98146 D82 0.15416 0.00001 0.02008 -0.00156 0.01852 0.17268 D83 -1.76196 -0.00003 -0.00864 -0.00158 -0.01021 -1.77217 D84 1.39154 -0.00002 -0.00814 -0.00145 -0.00958 1.38197 D85 3.07670 -0.00000 -0.00034 -0.00063 -0.00097 3.07573 D86 -0.08068 -0.00001 -0.00121 -0.00010 -0.00131 -0.08199 D87 0.00734 -0.00000 -0.00065 0.00035 -0.00030 0.00703 D88 3.13314 -0.00001 -0.00152 0.00088 -0.00064 3.13250 D89 -3.07327 -0.00002 -0.00010 0.00078 0.00067 -3.07260 D90 0.08810 -0.00000 -0.00066 0.00139 0.00073 0.08883 D91 -0.00078 0.00000 0.00019 -0.00013 0.00006 -0.00072 D92 -3.12260 0.00002 -0.00037 0.00048 0.00012 -3.12249 D93 -0.00727 -0.00000 0.00044 -0.00027 0.00018 -0.00709 D94 3.13258 -0.00000 0.00019 -0.00003 0.00016 3.13274 D95 -3.13307 0.00001 0.00131 -0.00080 0.00052 -3.13255 D96 0.00678 0.00000 0.00106 -0.00056 0.00050 0.00728 D97 -0.00585 -0.00000 0.00049 -0.00017 0.00031 -0.00554 D98 -3.13331 0.00001 -0.00021 0.00044 0.00023 -3.13308 D99 3.11569 -0.00002 0.00105 -0.00079 0.00026 3.11595 D100 -0.01177 -0.00001 0.00036 -0.00018 0.00018 -0.01159 D101 0.00061 0.00000 0.00024 -0.00004 0.00019 0.00080 D102 3.13732 -0.00000 0.00002 0.00001 0.00003 3.13734 D103 -3.13924 0.00000 0.00049 -0.00028 0.00021 -3.13902 D104 -0.00252 -0.00000 0.00027 -0.00023 0.00004 -0.00248 D105 0.00595 -0.00000 -0.00070 0.00026 -0.00044 0.00552 D106 -3.13076 0.00000 -0.00048 0.00021 -0.00027 -3.13103 D107 3.13335 -0.00001 -0.00000 -0.00036 -0.00036 3.13299 D108 -0.00336 -0.00000 0.00021 -0.00041 -0.00019 -0.00355 D109 -3.06922 0.00003 -0.00227 0.00168 -0.00059 -3.06980 D110 0.06576 0.00002 -0.00265 0.00215 -0.00050 0.06526 D111 -0.01033 0.00001 -0.00042 0.00007 -0.00035 -0.01068 D112 3.12465 0.00000 -0.00080 0.00054 -0.00027 3.12438 D113 3.07728 -0.00003 0.00232 -0.00211 0.00021 3.07749 D114 -0.05056 -0.00003 0.00113 -0.00088 0.00025 -0.05031 D115 0.01796 -0.00002 0.00045 -0.00049 -0.00004 0.01792 D116 -3.10988 -0.00002 -0.00074 0.00074 -0.00001 -3.10988 D117 -0.00129 -0.00000 -0.00008 0.00038 0.00030 -0.00099 D118 -3.14157 -0.00000 0.00011 0.00009 0.00020 -3.14137 D119 -3.13637 0.00001 0.00030 -0.00008 0.00021 -3.13615 D120 0.00654 0.00000 0.00049 -0.00038 0.00011 0.00665 D121 -0.01408 0.00001 0.00003 0.00047 0.00050 -0.01358 D122 -3.13736 0.00001 -0.00008 0.00065 0.00056 -3.13679 D123 3.11385 0.00001 0.00120 -0.00075 0.00045 3.11430 D124 -0.00943 0.00001 0.00109 -0.00057 0.00052 -0.00891 D125 0.00537 -0.00001 0.00055 -0.00041 0.00015 0.00552 D126 3.14121 -0.00000 0.00037 -0.00037 0.00000 3.14121 D127 -3.13754 -0.00000 0.00036 -0.00011 0.00025 -3.13729 D128 -0.00171 0.00000 0.00018 -0.00007 0.00011 -0.00160 D129 0.00231 -0.00000 -0.00053 -0.00002 -0.00055 0.00177 D130 -3.13351 -0.00000 -0.00035 -0.00005 -0.00040 -3.13391 D131 3.12539 0.00000 -0.00041 -0.00020 -0.00061 3.12477 D132 -0.01044 -0.00000 -0.00023 -0.00023 -0.00047 -0.01091 D133 -3.09509 0.00001 -0.00089 -0.00069 -0.00159 -3.09667 D134 0.04761 0.00001 -0.00127 -0.00015 -0.00142 0.04619 D135 -0.01272 0.00001 0.00108 0.00001 0.00109 -0.01163 D136 3.12998 0.00002 0.00070 0.00055 0.00125 3.13123 D137 3.09855 0.00001 0.00056 0.00077 0.00133 3.09988 D138 -0.02293 0.00000 0.00087 0.00076 0.00163 -0.02130 D139 0.01452 -0.00001 -0.00134 0.00001 -0.00134 0.01319 D140 -3.10695 -0.00002 -0.00104 -0.00001 -0.00104 -3.10800 D141 0.00292 -0.00000 -0.00029 -0.00000 -0.00029 0.00263 D142 -3.13647 -0.00000 -0.00021 0.00018 -0.00002 -3.13649 D143 -3.13976 -0.00001 0.00008 -0.00053 -0.00045 -3.14021 D144 0.00404 -0.00001 0.00017 -0.00035 -0.00018 0.00386 D145 -0.00659 0.00000 0.00082 -0.00002 0.00079 -0.00579 D146 -3.14074 0.00001 0.00040 0.00001 0.00041 -3.14033 D147 3.11480 0.00001 0.00051 -0.00002 0.00049 3.11529 D148 -0.01935 0.00001 0.00009 0.00002 0.00011 -0.01924 D149 0.00520 -0.00001 -0.00025 -0.00002 -0.00027 0.00493 D150 -3.14068 0.00000 0.00035 -0.00011 0.00024 -3.14044 D151 -3.13861 -0.00001 -0.00034 -0.00020 -0.00054 -3.13915 D152 -0.00131 0.00000 0.00027 -0.00030 -0.00002 -0.00133 D153 -0.00336 0.00000 -0.00001 0.00003 0.00002 -0.00334 D154 -3.14066 -0.00000 -0.00062 0.00012 -0.00050 -3.14116 D155 3.13073 0.00000 0.00041 -0.00000 0.00041 3.13114 D156 -0.00656 -0.00000 -0.00020 0.00009 -0.00011 -0.00667 D157 3.08039 0.00001 0.00171 0.00079 0.00249 3.08288 D158 -0.08001 0.00002 0.00102 0.00040 0.00142 -0.07859 D159 0.00021 -0.00005 -0.00106 -0.00052 -0.00158 -0.00137 D160 3.12300 -0.00004 -0.00174 -0.00091 -0.00265 3.12035 D161 -3.07587 -0.00001 -0.00223 -0.00028 -0.00252 -3.07839 D162 0.08227 0.00005 0.00022 -0.00004 0.00017 0.08244 D163 0.00600 0.00004 0.00040 0.00090 0.00130 0.00730 D164 -3.11905 0.00010 0.00285 0.00114 0.00399 -3.11506 D165 -0.00519 0.00002 0.00089 -0.00021 0.00068 -0.00450 D166 3.13298 0.00001 0.00002 0.00002 0.00004 3.13302 D167 -3.12797 0.00001 0.00158 0.00019 0.00176 -3.12621 D168 0.01019 0.00000 0.00071 0.00041 0.00112 0.01131 D169 -0.00724 -0.00001 0.00044 -0.00055 -0.00011 -0.00735 D170 -3.13606 0.00000 0.00125 -0.00084 0.00041 -3.13564 D171 3.11762 -0.00007 -0.00204 -0.00078 -0.00283 3.11478 D172 -0.01120 -0.00006 -0.00123 -0.00107 -0.00231 -0.01351 D173 0.00397 0.00001 -0.00005 0.00057 0.00052 0.00449 D174 3.13854 -0.00001 -0.00062 0.00049 -0.00013 3.13841 D175 -3.13418 0.00002 0.00082 0.00034 0.00116 -3.13302 D176 0.00039 0.00000 0.00024 0.00027 0.00051 0.00090 D177 0.00223 -0.00002 -0.00061 -0.00019 -0.00080 0.00143 D178 -3.13233 0.00000 -0.00004 -0.00011 -0.00015 -3.13248 D179 3.13099 -0.00003 -0.00143 0.00010 -0.00133 3.12966 D180 -0.00358 -0.00001 -0.00085 0.00018 -0.00068 -0.00426 D181 -3.10447 0.00000 -0.00001 -0.00077 -0.00077 -3.10524 D182 0.02258 -0.00003 -0.00180 -0.00162 -0.00342 0.01916 D183 0.02507 -0.00001 -0.00049 -0.00090 -0.00139 0.02368 D184 -3.13107 -0.00004 -0.00228 -0.00175 -0.00404 -3.13511 D185 3.11005 -0.00001 0.00020 0.00002 0.00023 3.11028 D186 -0.02444 0.00000 0.00039 0.00060 0.00100 -0.02344 D187 -0.02025 -0.00000 0.00072 0.00014 0.00086 -0.01939 D188 3.12844 0.00001 0.00090 0.00073 0.00163 3.13007 D189 -0.00882 0.00001 -0.00013 0.00085 0.00072 -0.00811 D190 3.13277 -0.00000 -0.00043 0.00044 0.00000 3.13277 D191 -3.13607 0.00005 0.00162 0.00169 0.00332 -3.13275 D192 0.00552 0.00003 0.00132 0.00128 0.00260 0.00812 D193 -0.00094 0.00001 -0.00031 0.00067 0.00037 -0.00058 D194 -3.13732 0.00001 -0.00034 0.00036 0.00002 -3.13730 D195 3.13360 -0.00001 -0.00049 0.00009 -0.00040 3.13321 D196 -0.00278 -0.00001 -0.00053 -0.00022 -0.00074 -0.00352 D197 -0.01265 -0.00001 0.00054 -0.00002 0.00052 -0.01213 D198 3.13866 -0.00001 0.00012 -0.00039 -0.00028 3.13838 D199 3.12894 0.00001 0.00084 0.00039 0.00124 3.13018 D200 -0.00293 0.00001 0.00042 0.00002 0.00044 -0.00249 D201 0.01748 -0.00000 -0.00032 -0.00073 -0.00106 0.01642 D202 -3.13384 -0.00000 0.00011 -0.00036 -0.00025 -3.13409 D203 -3.12934 -0.00000 -0.00029 -0.00042 -0.00071 -3.13006 D204 0.00252 -0.00000 0.00014 -0.00005 0.00009 0.00261 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.161955 0.001800 NO RMS Displacement 0.030011 0.001200 NO Predicted change in Energy=-3.190792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.471048 -0.219715 -1.140026 2 6 0 -0.786225 -0.235432 -2.874749 3 1 0 -0.675703 -1.292477 -3.137256 4 1 0 -1.566416 0.168054 -3.527538 5 6 0 0.550608 0.487281 -3.104627 6 1 0 0.663236 0.649704 -4.182489 7 1 0 0.547487 1.483148 -2.646463 8 6 0 1.764715 -0.312297 -2.606113 9 1 0 2.679104 0.019443 -3.106985 10 1 0 1.622752 -1.369858 -2.848827 11 15 0 2.012724 -0.136701 -0.771693 12 46 0 0.033767 -0.182917 0.581686 13 6 0 -2.487776 -1.738617 -1.168029 14 6 0 -3.748187 -1.786039 -1.777121 15 6 0 -1.935387 -2.909818 -0.631040 16 6 0 -4.449236 -2.990231 -1.839408 17 1 0 -4.185956 -0.882123 -2.187467 18 6 0 -2.635289 -4.113356 -0.701577 19 1 0 -0.964827 -2.863137 -0.143702 20 6 0 -3.894555 -4.153695 -1.303087 21 1 0 -5.429571 -3.019372 -2.305464 22 1 0 -2.203595 -5.014039 -0.276118 23 1 0 -4.444541 -5.088726 -1.349648 24 6 0 -2.659701 1.167573 -1.159983 25 6 0 -2.422290 2.299184 -1.953348 26 6 0 -3.771413 1.153101 -0.303097 27 6 0 -3.287233 3.392145 -1.901489 28 1 0 -1.560872 2.340140 -2.611378 29 6 0 -4.636708 2.243837 -0.261737 30 1 0 -3.954262 0.299502 0.338885 31 6 0 -4.398146 3.365126 -1.057826 32 1 0 -3.092080 4.262147 -2.521164 33 1 0 -5.489301 2.219175 0.409398 34 1 0 -5.071332 4.216062 -1.017126 35 6 0 3.434833 -1.228551 -0.421428 36 6 0 3.679571 -2.388466 -1.170270 37 6 0 4.267154 -0.932675 0.671012 38 6 0 4.743453 -3.230029 -0.843859 39 1 0 3.047253 -2.646645 -2.012829 40 6 0 5.328916 -1.775616 0.990967 41 1 0 4.067828 -0.056164 1.274820 42 6 0 5.572048 -2.923968 0.235398 43 1 0 4.923626 -4.122408 -1.435840 44 1 0 5.963777 -1.536054 1.838435 45 1 0 6.400573 -3.578624 0.488446 46 6 0 2.711000 1.555345 -0.699287 47 6 0 3.996884 1.839018 -1.181474 48 6 0 1.913827 2.599589 -0.212680 49 6 0 4.475473 3.147641 -1.177684 50 1 0 4.628538 1.032615 -1.541974 51 6 0 2.392408 3.910335 -0.216355 52 1 0 0.928244 2.375312 0.183256 53 6 0 3.672456 4.185362 -0.697451 54 1 0 5.475404 3.358152 -1.545366 55 1 0 1.769310 4.712126 0.167977 56 1 0 4.048116 5.204249 -0.692463 57 6 0 -1.596878 0.030737 1.794890 58 6 0 -2.415000 -1.033483 2.184624 59 6 0 -1.910463 1.319948 2.242104 60 6 0 -3.542577 -0.809701 2.983195 61 1 0 -2.193856 -2.043891 1.858974 62 6 0 -3.031317 1.545112 3.042703 63 1 0 -1.282549 2.159787 1.960414 64 6 0 -3.858496 0.480988 3.408719 65 1 0 -4.172516 -1.648014 3.270211 66 1 0 -3.260622 2.553782 3.376781 67 1 0 -4.735330 0.654983 4.026036 68 35 0 1.474882 -0.049958 2.630724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143424 0.0682905 0.0636176 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.9299794065 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.7085700214 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24963 LenP2D= 76142. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999909 0.013397 0.000274 0.001212 Ang= 1.54 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36173413 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24963 LenP2D= 76142. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000330128 -0.000206478 0.000299794 2 6 0.000014831 -0.000035120 -0.000057832 3 1 0.000003485 0.000011050 -0.000021094 4 1 -0.000018553 0.000034479 0.000005070 5 6 -0.000001542 -0.000000179 0.000044491 6 1 0.000021399 -0.000001234 -0.000008359 7 1 -0.000033663 0.000140266 0.000036791 8 6 0.000024620 -0.000036019 -0.000025921 9 1 -0.000010740 0.000002855 -0.000004542 10 1 -0.000024867 -0.000040715 0.000033436 11 15 0.000050703 0.000047645 -0.000012216 12 46 -0.000222909 0.000477096 -0.000059658 13 6 -0.000040551 0.000312648 -0.000018401 14 6 -0.000041493 -0.000079280 -0.000031352 15 6 -0.000098998 -0.000111479 0.000006561 16 6 0.000056749 -0.000023737 0.000039795 17 1 0.000060194 0.000000246 0.000010803 18 6 -0.000061348 0.000050210 -0.000023317 19 1 0.000000710 -0.000024107 -0.000028823 20 6 0.000051096 0.000011335 0.000008643 21 1 -0.000016288 0.000007855 -0.000005799 22 1 -0.000003773 -0.000001602 -0.000000282 23 1 0.000014072 0.000003341 0.000002279 24 6 -0.000137169 -0.000130539 -0.000100593 25 6 -0.000040582 0.000014316 0.000013466 26 6 0.000077206 0.000021602 0.000023393 27 6 -0.000000170 0.000024738 -0.000012420 28 1 0.000027550 -0.000042331 -0.000030356 29 6 -0.000044554 0.000009597 0.000018449 30 1 -0.000036939 0.000026239 0.000039683 31 6 -0.000017725 -0.000013087 -0.000003847 32 1 -0.000003633 0.000002512 0.000003227 33 1 -0.000004088 0.000004433 0.000004822 34 1 -0.000003132 0.000019047 -0.000004384 35 6 0.000048355 -0.000068003 0.000060878 36 6 0.000006795 0.000037395 -0.000084866 37 6 0.000038480 -0.000105680 -0.000048608 38 6 -0.000047525 -0.000027282 -0.000029712 39 1 -0.000008561 -0.000018045 0.000012761 40 6 0.000036768 0.000047514 -0.000065034 41 1 0.000023718 -0.000032166 -0.000018123 42 6 0.000029118 -0.000021782 0.000078948 43 1 0.000006657 -0.000009541 0.000004973 44 1 -0.000002429 -0.000009504 -0.000006541 45 1 -0.000004219 -0.000021741 -0.000011890 46 6 -0.000035454 0.000137633 0.000031414 47 6 -0.000109009 0.000035843 0.000024136 48 6 0.000015433 -0.000023875 -0.000011310 49 6 0.000011758 0.000005548 0.000014318 50 1 0.000049951 -0.000016615 -0.000009686 51 6 -0.000011711 -0.000009453 -0.000007376 52 1 -0.000048882 -0.000080432 -0.000060914 53 6 0.000036136 -0.000032922 -0.000007286 54 1 0.000006813 -0.000001013 -0.000017384 55 1 0.000015997 -0.000009704 0.000023845 56 1 -0.000016626 -0.000009403 0.000000661 57 6 0.000096034 -0.000148932 -0.000113072 58 6 -0.000143127 0.000071774 0.000074324 59 6 -0.000076021 -0.000037377 0.000069896 60 6 0.000056215 -0.000013840 -0.000053950 61 1 0.000056403 -0.000036962 -0.000000244 62 6 0.000040746 -0.000009461 -0.000060090 63 1 -0.000027991 0.000023923 -0.000038442 64 6 0.000010138 0.000050786 0.000034650 65 1 0.000015217 -0.000025782 -0.000003029 66 1 0.000010613 0.000006298 0.000004233 67 1 0.000013816 0.000010326 -0.000023503 68 35 0.000036367 -0.000133131 0.000094514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477096 RMS 0.000071275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326134 RMS 0.000050523 Search for a local minimum. Step number 39 out of a maximum of 408 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 32 34 35 36 37 38 39 DE= -1.81D-05 DEPred=-3.19D-06 R= 5.69D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.6176D+00 5.1205D-01 Trust test= 5.69D+00 RLast= 1.71D-01 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00126 0.00346 0.00384 0.00513 Eigenvalues --- 0.00637 0.00672 0.00974 0.01247 0.01407 Eigenvalues --- 0.01457 0.01649 0.01653 0.01774 0.01882 Eigenvalues --- 0.01927 0.01981 0.02021 0.02049 0.02063 Eigenvalues --- 0.02065 0.02082 0.02086 0.02089 0.02098 Eigenvalues --- 0.02100 0.02109 0.02111 0.02115 0.02123 Eigenvalues --- 0.02125 0.02129 0.02131 0.02136 0.02138 Eigenvalues --- 0.02140 0.02141 0.02144 0.02146 0.02148 Eigenvalues --- 0.02150 0.02153 0.02155 0.02160 0.02164 Eigenvalues --- 0.02175 0.02182 0.02184 0.02192 0.02212 Eigenvalues --- 0.02235 0.02278 0.02312 0.02461 0.02601 Eigenvalues --- 0.02827 0.03041 0.03827 0.04204 0.04424 Eigenvalues --- 0.04644 0.04799 0.05207 0.05690 0.06082 Eigenvalues --- 0.07198 0.07308 0.08213 0.08384 0.08602 Eigenvalues --- 0.08893 0.09160 0.09786 0.10166 0.11021 Eigenvalues --- 0.12358 0.12397 0.13774 0.14363 0.15228 Eigenvalues --- 0.15610 0.15682 0.15946 0.15978 0.15980 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16014 0.16015 0.16027 0.16036 0.16054 Eigenvalues --- 0.16066 0.16109 0.16179 0.16235 0.16709 Eigenvalues --- 0.16749 0.17856 0.19509 0.20349 0.21440 Eigenvalues --- 0.21882 0.21981 0.21992 0.22004 0.22008 Eigenvalues --- 0.22017 0.22044 0.22052 0.22061 0.22079 Eigenvalues --- 0.22374 0.22906 0.23019 0.23388 0.23518 Eigenvalues --- 0.23634 0.23666 0.23831 0.24217 0.24458 Eigenvalues --- 0.26218 0.26348 0.27509 0.28196 0.31443 Eigenvalues --- 0.33660 0.33843 0.34004 0.34133 0.34233 Eigenvalues --- 0.34431 0.34634 0.34782 0.34949 0.35031 Eigenvalues --- 0.35042 0.35082 0.35095 0.35129 0.35186 Eigenvalues --- 0.35229 0.35254 0.35266 0.35268 0.35279 Eigenvalues --- 0.35300 0.35379 0.35436 0.35465 0.35489 Eigenvalues --- 0.35574 0.35831 0.35984 0.36130 0.36270 Eigenvalues --- 0.36389 0.39569 0.40555 0.41155 0.41451 Eigenvalues --- 0.41627 0.41767 0.41851 0.41988 0.42082 Eigenvalues --- 0.42183 0.42806 0.43960 0.44971 0.45164 Eigenvalues --- 0.45255 0.45471 0.45514 0.45596 0.45738 Eigenvalues --- 0.45813 0.45965 0.46137 0.46233 0.46273 Eigenvalues --- 0.46311 0.46336 0.46377 0.46610 0.46755 Eigenvalues --- 0.46908 0.49056 0.50900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.50607875D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81936 1.50496 -1.07845 -0.28671 -0.34935 RFO-DIIS coefs: 0.42589 0.09340 -0.23155 0.25234 -0.14988 Iteration 1 RMS(Cart)= 0.01371178 RMS(Int)= 0.00002627 Iteration 2 RMS(Cart)= 0.00005052 RMS(Int)= 0.00001431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52448 0.00000 0.00064 -0.00027 0.00037 3.52485 R2 4.32170 0.00007 -0.00054 0.00082 0.00027 4.32197 R3 3.45442 -0.00015 0.00000 -0.00029 -0.00029 3.45413 R4 3.45249 -0.00013 -0.00035 -0.00012 -0.00046 3.45203 R5 2.06877 -0.00002 0.00003 0.00001 0.00004 2.06881 R6 2.06805 0.00001 0.00002 0.00005 0.00008 2.06812 R7 2.90445 0.00005 -0.00009 -0.00002 -0.00010 2.90435 R8 2.07083 -0.00001 0.00003 -0.00002 0.00001 2.07084 R9 2.07153 0.00005 -0.00009 0.00009 -0.00000 2.07153 R10 2.90422 0.00007 0.00021 -0.00009 0.00014 2.90436 R11 2.06753 0.00001 0.00006 0.00003 0.00009 2.06762 R12 2.06793 0.00004 0.00008 0.00007 0.00015 2.06808 R13 3.51379 0.00005 -0.00014 -0.00014 -0.00028 3.51352 R14 4.53142 -0.00013 0.00006 -0.00017 -0.00012 4.53130 R15 3.45216 0.00003 -0.00023 0.00022 -0.00001 3.45215 R16 3.46179 0.00006 0.00009 0.00026 0.00034 3.46213 R17 3.86194 0.00011 0.00043 0.00003 0.00046 3.86241 R18 4.74056 -0.00003 -0.00072 0.00012 -0.00060 4.73996 R19 2.64688 0.00003 0.00029 -0.00019 0.00010 2.64698 R20 2.64913 0.00013 -0.00003 0.00019 0.00016 2.64928 R21 2.63576 0.00005 -0.00001 0.00006 0.00005 2.63581 R22 2.05023 0.00001 0.00009 -0.00003 0.00006 2.05029 R23 2.63435 -0.00004 -0.00003 -0.00004 -0.00007 2.63428 R24 2.05422 0.00002 0.00003 0.00001 0.00005 2.05426 R25 2.63815 -0.00001 0.00010 -0.00009 0.00001 2.63816 R26 2.05200 -0.00002 -0.00000 -0.00001 -0.00002 2.05198 R27 2.63831 0.00005 -0.00009 0.00011 0.00001 2.63832 R28 2.05155 0.00001 -0.00001 0.00001 0.00000 2.05156 R29 2.05184 0.00001 0.00000 0.00001 0.00001 2.05185 R30 2.64989 -0.00002 0.00003 0.00001 0.00004 2.64993 R31 2.65260 -0.00005 -0.00023 0.00015 -0.00008 2.65253 R32 2.63573 0.00000 -0.00001 -0.00001 -0.00002 2.63571 R33 2.04991 -0.00005 -0.00002 -0.00007 -0.00009 2.04982 R34 2.63219 -0.00002 0.00005 -0.00002 0.00003 2.63221 R35 2.04772 -0.00004 0.00001 -0.00003 -0.00002 2.04771 R36 2.63658 -0.00001 0.00006 -0.00002 0.00004 2.63662 R37 2.05189 -0.00000 -0.00000 0.00000 -0.00000 2.05188 R38 2.63748 0.00000 -0.00000 -0.00002 -0.00002 2.63745 R39 2.05098 -0.00000 0.00000 -0.00001 -0.00001 2.05097 R40 2.05183 0.00001 0.00001 0.00001 0.00002 2.05185 R41 2.64971 -0.00005 -0.00004 -0.00007 -0.00010 2.64960 R42 2.65486 0.00004 -0.00006 0.00010 0.00004 2.65490 R43 2.63657 0.00005 0.00001 0.00008 0.00009 2.63666 R44 2.04962 0.00000 0.00002 -0.00003 -0.00001 2.04962 R45 2.63226 -0.00005 -0.00001 -0.00006 -0.00007 2.63219 R46 2.04631 0.00001 -0.00013 0.00001 -0.00012 2.04619 R47 2.63550 -0.00003 -0.00001 -0.00007 -0.00008 2.63542 R48 2.05211 0.00001 0.00000 0.00001 0.00001 2.05213 R49 2.63799 0.00004 0.00003 0.00005 0.00009 2.63807 R50 2.05159 0.00001 -0.00001 0.00001 0.00000 2.05159 R51 2.05195 0.00001 0.00001 0.00001 0.00003 2.05198 R52 2.64998 0.00003 0.00005 0.00003 0.00009 2.65007 R53 2.64745 -0.00004 0.00001 0.00000 0.00001 2.64746 R54 2.63314 -0.00000 -0.00007 -0.00000 -0.00007 2.63307 R55 2.05210 -0.00002 -0.00004 -0.00000 -0.00004 2.05206 R56 2.63690 -0.00005 0.00007 -0.00004 0.00004 2.63694 R57 2.05141 -0.00001 0.00020 -0.00014 0.00006 2.05147 R58 2.64043 0.00001 0.00008 -0.00000 0.00008 2.64051 R59 2.05222 -0.00001 -0.00001 -0.00001 -0.00001 2.05220 R60 2.63589 -0.00002 -0.00002 -0.00003 -0.00005 2.63584 R61 2.05175 -0.00001 -0.00001 -0.00001 -0.00002 2.05173 R62 2.05214 0.00000 0.00000 0.00001 0.00001 2.05214 R63 2.64142 -0.00001 0.00015 -0.00015 -0.00000 2.64142 R64 2.64589 0.00000 0.00018 -0.00016 0.00003 2.64591 R65 2.64509 0.00011 -0.00006 0.00014 0.00009 2.64518 R66 2.04918 0.00002 0.00006 -0.00005 0.00001 2.04919 R67 2.63749 0.00006 0.00009 0.00004 0.00013 2.63762 R68 2.05186 0.00004 0.00011 -0.00006 0.00005 2.05191 R69 2.63666 0.00003 -0.00001 0.00003 0.00003 2.63669 R70 2.05448 0.00003 -0.00000 0.00003 0.00003 2.05451 R71 2.63923 -0.00002 -0.00001 -0.00001 -0.00002 2.63921 R72 2.05416 0.00000 0.00001 -0.00000 0.00001 2.05417 R73 2.05294 0.00002 0.00000 0.00003 0.00003 2.05297 A1 2.04739 0.00003 0.00179 -0.00003 0.00174 2.04913 A2 1.75481 0.00002 -0.00102 0.00024 -0.00078 1.75403 A3 1.80815 0.00002 0.00064 -0.00005 0.00060 1.80875 A4 1.97239 -0.00009 -0.00007 -0.00030 -0.00036 1.97203 A5 2.00877 -0.00009 -0.00209 -0.00025 -0.00233 2.00644 A6 1.84305 0.00014 0.00089 0.00051 0.00140 1.84445 A7 1.84236 -0.00005 -0.00060 -0.00012 -0.00073 1.84163 A8 1.86495 0.00003 -0.00058 0.00010 -0.00049 1.86447 A9 2.04263 0.00005 0.00188 0.00010 0.00199 2.04462 A10 1.85974 0.00001 -0.00001 0.00006 0.00005 1.85979 A11 1.90747 0.00000 -0.00047 0.00001 -0.00047 1.90700 A12 1.93639 -0.00004 -0.00036 -0.00014 -0.00050 1.93589 A13 1.88200 0.00002 -0.00055 -0.00025 -0.00081 1.88119 A14 1.94141 0.00005 0.00017 0.00032 0.00048 1.94190 A15 1.97574 -0.00012 0.00096 -0.00012 0.00086 1.97660 A16 1.85120 -0.00005 -0.00011 -0.00016 -0.00026 1.85093 A17 1.89123 0.00006 -0.00029 -0.00003 -0.00033 1.89090 A18 1.91699 0.00004 -0.00026 0.00022 -0.00005 1.91694 A19 1.93263 -0.00001 -0.00046 -0.00007 -0.00053 1.93210 A20 1.90538 0.00001 0.00033 0.00013 0.00046 1.90584 A21 1.95654 0.00002 0.00071 -0.00006 0.00066 1.95720 A22 1.87540 -0.00000 0.00016 -0.00005 0.00011 1.87551 A23 1.88761 0.00002 -0.00008 0.00008 -0.00000 1.88760 A24 1.90433 -0.00004 -0.00069 -0.00003 -0.00073 1.90360 A25 2.03187 0.00006 0.00030 0.00016 0.00045 2.03232 A26 1.80961 0.00014 -0.00027 0.00006 -0.00019 1.80942 A27 1.74880 -0.00003 0.00016 0.00020 0.00036 1.74915 A28 2.12083 -0.00025 0.00044 -0.00030 0.00014 2.12097 A29 1.88606 0.00001 -0.00038 -0.00007 -0.00045 1.88562 A30 1.82114 0.00010 -0.00036 0.00003 -0.00034 1.82081 A31 1.68952 -0.00005 -0.00127 -0.00020 -0.00140 1.68812 A32 1.49430 0.00005 -0.00051 0.00059 0.00016 1.49446 A33 3.03004 0.00011 -0.00045 0.00029 -0.00002 3.03002 A34 3.01136 0.00002 -0.00058 -0.00082 -0.00140 3.00996 A35 1.55668 -0.00005 0.00250 -0.00004 0.00240 1.55908 A36 1.53873 0.00006 -0.00037 -0.00035 -0.00085 1.53788 A37 2.13565 0.00033 0.00019 0.00072 0.00091 2.13656 A38 2.05914 -0.00029 -0.00028 -0.00058 -0.00086 2.05828 A39 2.08618 -0.00003 0.00009 -0.00014 -0.00004 2.08614 A40 2.09548 0.00001 -0.00018 0.00012 -0.00006 2.09542 A41 2.09365 0.00006 0.00023 -0.00001 0.00022 2.09387 A42 2.09394 -0.00006 -0.00006 -0.00011 -0.00017 2.09377 A43 2.09911 0.00000 -0.00000 0.00004 0.00003 2.09914 A44 2.08021 0.00001 0.00018 0.00001 0.00019 2.08041 A45 2.10369 -0.00001 -0.00018 -0.00006 -0.00024 2.10345 A46 2.09747 0.00001 0.00004 0.00003 0.00007 2.09754 A47 2.08991 -0.00001 0.00003 -0.00006 -0.00003 2.08987 A48 2.09581 0.00000 -0.00006 0.00003 -0.00004 2.09578 A49 2.09393 0.00002 -0.00002 0.00004 0.00002 2.09394 A50 2.09069 -0.00002 0.00001 -0.00005 -0.00005 2.09064 A51 2.09848 -0.00001 0.00001 0.00002 0.00003 2.09851 A52 2.09417 -0.00001 0.00007 -0.00010 -0.00002 2.09415 A53 2.09434 -0.00000 -0.00006 -0.00000 -0.00006 2.09428 A54 2.09466 0.00001 -0.00001 0.00010 0.00009 2.09475 A55 2.10459 -0.00008 -0.00024 -0.00025 -0.00050 2.10409 A56 2.09529 0.00007 -0.00002 0.00032 0.00030 2.09559 A57 2.08035 0.00000 0.00018 -0.00011 0.00007 2.08042 A58 2.10173 0.00002 -0.00010 0.00007 -0.00003 2.10171 A59 2.10380 -0.00004 0.00005 -0.00008 -0.00003 2.10376 A60 2.07764 0.00002 0.00005 0.00000 0.00005 2.07769 A61 2.09677 -0.00001 -0.00007 0.00002 -0.00005 2.09672 A62 2.09835 -0.00004 -0.00031 0.00009 -0.00022 2.09813 A63 2.08799 0.00005 0.00038 -0.00011 0.00027 2.08826 A64 2.09564 -0.00002 -0.00003 -0.00000 -0.00003 2.09561 A65 2.08885 0.00001 0.00002 -0.00001 0.00001 2.08886 A66 2.09869 0.00001 0.00001 0.00001 0.00002 2.09871 A67 2.10133 0.00002 -0.00001 0.00003 0.00001 2.10134 A68 2.08125 -0.00001 0.00007 -0.00005 0.00002 2.08127 A69 2.10046 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0.00000 -0.00014 -0.00004 -0.00018 -3.13266 D179 3.12966 -0.00001 -0.00030 0.00055 0.00024 3.12990 D180 -0.00426 -0.00000 -0.00015 0.00025 0.00010 -0.00416 D181 -3.10524 0.00001 0.00188 -0.00035 0.00152 -3.10372 D182 0.01916 0.00000 0.00083 -0.00002 0.00081 0.01997 D183 0.02368 0.00001 0.00046 0.00043 0.00089 0.02456 D184 -3.13511 0.00001 -0.00059 0.00076 0.00018 -3.13493 D185 3.11028 -0.00001 -0.00147 -0.00002 -0.00150 3.10878 D186 -0.02344 -0.00001 -0.00139 -0.00048 -0.00186 -0.02531 D187 -0.01939 -0.00002 -0.00015 -0.00076 -0.00091 -0.02030 D188 3.13007 -0.00002 -0.00006 -0.00122 -0.00127 3.12880 D189 -0.00811 0.00001 -0.00048 0.00019 -0.00029 -0.00840 D190 3.13277 0.00000 -0.00064 0.00040 -0.00024 3.13254 D191 -3.13275 0.00001 0.00054 -0.00014 0.00041 -3.13235 D192 0.00812 0.00001 0.00039 0.00008 0.00046 0.00859 D193 -0.00058 0.00001 -0.00014 0.00047 0.00033 -0.00025 D194 -3.13730 0.00001 -0.00010 0.00029 0.00018 -3.13712 D195 3.13321 0.00001 -0.00023 0.00092 0.00070 3.13390 D196 -0.00352 0.00001 -0.00019 0.00074 0.00055 -0.00297 D197 -0.01213 -0.00002 0.00019 -0.00049 -0.00030 -0.01243 D198 3.13838 -0.00000 0.00010 0.00010 0.00020 3.13858 D199 3.13018 -0.00002 0.00035 -0.00070 -0.00035 3.12983 D200 -0.00249 0.00000 0.00025 -0.00011 0.00014 -0.00235 D201 0.01642 0.00001 0.00012 0.00016 0.00028 0.01670 D202 -3.13409 -0.00000 0.00021 -0.00043 -0.00022 -3.13431 D203 -3.13006 0.00001 0.00008 0.00035 0.00043 -3.12963 D204 0.00261 -0.00001 0.00018 -0.00024 -0.00007 0.00255 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.063746 0.001800 NO RMS Displacement 0.013717 0.001200 NO Predicted change in Energy=-5.856751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.468661 -0.207313 -1.144424 2 6 0 -0.784050 -0.206288 -2.879514 3 1 0 -0.678892 -1.260983 -3.153510 4 1 0 -1.562910 0.208041 -3.527147 5 6 0 0.555972 0.512004 -3.104254 6 1 0 0.670253 0.677941 -4.181411 7 1 0 0.556346 1.506307 -2.642698 8 6 0 1.766979 -0.293738 -2.607900 9 1 0 2.682987 0.038784 -3.105387 10 1 0 1.623030 -1.349710 -2.856649 11 15 0 2.012695 -0.130142 -0.772211 12 46 0 0.033600 -0.195573 0.580057 13 6 0 -2.490703 -1.722016 -1.190541 14 6 0 -3.751800 -1.758673 -1.799075 15 6 0 -1.941125 -2.901178 -0.668066 16 6 0 -4.456229 -2.960136 -1.875022 17 1 0 -4.187665 -0.848786 -2.198180 18 6 0 -2.644464 -4.101785 -0.752265 19 1 0 -0.970249 -2.863168 -0.180550 20 6 0 -3.904351 -4.131463 -1.353109 21 1 0 -5.437082 -2.980995 -2.340411 22 1 0 -2.214942 -5.008627 -0.337832 23 1 0 -4.457088 -5.064287 -1.410279 24 6 0 -2.650273 1.185797 -1.146931 25 6 0 -2.403379 2.328597 -1.921171 26 6 0 -3.764602 1.164370 -0.293664 27 6 0 -3.261669 3.425959 -1.854169 28 1 0 -1.539579 2.374860 -2.575638 29 6 0 -4.623248 2.259694 -0.237218 30 1 0 -3.954393 0.301589 0.333851 31 6 0 -4.375315 3.392194 -1.014324 32 1 0 -3.059223 4.304652 -2.459064 33 1 0 -5.477916 2.229612 0.431045 34 1 0 -5.043316 4.246574 -0.961810 35 6 0 3.440289 -1.217083 -0.429096 36 6 0 3.695975 -2.366304 -1.190560 37 6 0 4.266203 -0.928408 0.670139 38 6 0 4.764093 -3.204635 -0.869499 39 1 0 3.069003 -2.618574 -2.038880 40 6 0 5.332223 -1.767950 0.984670 41 1 0 4.058854 -0.060185 1.283034 42 6 0 5.586029 -2.905851 0.216813 43 1 0 4.952685 -4.088795 -1.471125 44 1 0 5.961999 -1.534129 1.837520 45 1 0 6.417740 -3.558033 0.465825 46 6 0 2.702609 1.564902 -0.686413 47 6 0 3.986195 1.858904 -1.168667 48 6 0 1.901374 2.600974 -0.189117 49 6 0 4.458423 3.169724 -1.154493 50 1 0 4.620716 1.058510 -1.537362 51 6 0 2.373645 3.914014 -0.182329 52 1 0 0.917687 2.368657 0.206985 53 6 0 3.651339 4.199332 -0.663607 54 1 0 5.456538 3.388401 -1.522322 55 1 0 1.747336 4.709380 0.210025 56 1 0 4.022121 5.219938 -0.650684 57 6 0 -1.598616 0.004672 1.793849 58 6 0 -2.421526 -1.062144 2.166009 59 6 0 -1.908341 1.288272 2.259553 60 6 0 -3.550590 -0.845908 2.964637 61 1 0 -2.203501 -2.068506 1.826030 62 6 0 -3.030723 1.505808 3.060242 63 1 0 -1.276125 2.129782 1.992757 64 6 0 -3.863025 0.439599 3.408088 65 1 0 -4.184340 -1.686048 3.237641 66 1 0 -3.257072 2.510273 3.408704 67 1 0 -4.740863 0.607860 4.025595 68 35 0 1.469653 -0.099420 2.634310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143223 0.0683287 0.0636713 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.5597787416 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.3383257479 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24968 LenP2D= 76172. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 -0.005953 0.000405 -0.000050 Ang= -0.68 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36174147 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24968 LenP2D= 76172. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000154562 -0.000135632 0.000200701 2 6 0.000008106 -0.000032552 -0.000025895 3 1 -0.000004323 0.000015575 -0.000023413 4 1 -0.000022126 0.000039364 -0.000000144 5 6 -0.000011213 -0.000027052 -0.000005681 6 1 0.000012038 0.000006304 -0.000006702 7 1 -0.000004583 0.000052284 0.000032055 8 6 0.000040322 -0.000002701 -0.000034519 9 1 0.000004691 -0.000008060 0.000002130 10 1 0.000004898 -0.000011254 0.000015941 11 15 -0.000021158 -0.000008007 -0.000079982 12 46 -0.000150672 0.000408511 -0.000069441 13 6 0.000032132 0.000228645 0.000037895 14 6 -0.000093820 -0.000066731 -0.000060130 15 6 -0.000054469 -0.000097927 0.000022322 16 6 0.000036628 -0.000036952 0.000027970 17 1 -0.000000002 -0.000009717 0.000015499 18 6 -0.000047954 0.000030989 0.000001930 19 1 0.000005205 0.000031835 -0.000007603 20 6 0.000068943 0.000037517 0.000002534 21 1 -0.000011845 0.000010994 -0.000003690 22 1 -0.000000827 -0.000001367 0.000002475 23 1 0.000006132 0.000002955 0.000000799 24 6 -0.000031162 -0.000085731 -0.000028284 25 6 -0.000007643 0.000019136 -0.000001454 26 6 0.000056715 0.000038491 0.000050359 27 6 -0.000000571 -0.000004296 0.000001024 28 1 -0.000004519 -0.000034984 0.000014101 29 6 -0.000025172 0.000001459 0.000003341 30 1 -0.000016911 0.000018163 -0.000035985 31 6 -0.000019656 -0.000003435 -0.000004758 32 1 -0.000004785 0.000004232 0.000001703 33 1 0.000003261 0.000003726 0.000011168 34 1 -0.000006401 0.000011262 -0.000003437 35 6 0.000012408 -0.000039962 0.000096033 36 6 0.000019035 0.000017459 -0.000042118 37 6 -0.000011945 -0.000060090 -0.000007968 38 6 -0.000024955 -0.000018651 -0.000019956 39 1 -0.000016360 -0.000016584 0.000006061 40 6 0.000033480 0.000030339 -0.000037311 41 1 0.000030897 -0.000023531 -0.000048664 42 6 0.000015624 -0.000018046 0.000040480 43 1 0.000007328 -0.000003735 0.000002802 44 1 -0.000001202 -0.000007363 -0.000004813 45 1 -0.000001237 -0.000013165 -0.000010075 46 6 0.000008038 0.000046951 0.000039780 47 6 -0.000031438 0.000011827 -0.000022871 48 6 -0.000002308 -0.000042891 -0.000019809 49 6 0.000007352 0.000012867 -0.000001891 50 1 0.000002282 -0.000002048 -0.000000073 51 6 -0.000017041 -0.000012104 0.000000994 52 1 -0.000047076 -0.000062068 0.000003127 53 6 0.000009822 -0.000006523 0.000013351 54 1 0.000003070 -0.000005343 -0.000010502 55 1 0.000006809 -0.000005325 0.000010152 56 1 -0.000011147 -0.000011287 -0.000004101 57 6 0.000082846 -0.000174273 -0.000038587 58 6 -0.000055819 0.000097549 0.000062318 59 6 -0.000026767 -0.000034138 0.000049409 60 6 0.000023844 -0.000012467 -0.000056381 61 1 0.000010079 -0.000020495 -0.000088137 62 6 -0.000015466 0.000010374 -0.000031215 63 1 0.000007481 0.000014504 -0.000009069 64 6 0.000000062 0.000020670 0.000030379 65 1 0.000009720 -0.000016813 -0.000004775 66 1 0.000009650 0.000006304 0.000006233 67 1 0.000013755 0.000012073 -0.000006616 68 35 0.000055360 -0.000069060 0.000050988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408511 RMS 0.000051848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201800 RMS 0.000033402 Search for a local minimum. Step number 40 out of a maximum of 408 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 32 34 35 36 37 38 39 40 DE= -7.35D-06 DEPred=-5.86D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.6176D+00 2.2942D-01 Trust test= 1.25D+00 RLast= 7.65D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00131 0.00320 0.00424 0.00494 Eigenvalues --- 0.00585 0.00678 0.01079 0.01305 0.01397 Eigenvalues --- 0.01478 0.01633 0.01654 0.01774 0.01882 Eigenvalues --- 0.01951 0.02011 0.02024 0.02053 0.02064 Eigenvalues --- 0.02067 0.02081 0.02086 0.02098 0.02100 Eigenvalues --- 0.02102 0.02110 0.02114 0.02116 0.02124 Eigenvalues --- 0.02125 0.02129 0.02133 0.02136 0.02139 Eigenvalues --- 0.02140 0.02142 0.02144 0.02146 0.02149 Eigenvalues --- 0.02150 0.02153 0.02156 0.02162 0.02165 Eigenvalues --- 0.02175 0.02183 0.02183 0.02197 0.02211 Eigenvalues --- 0.02238 0.02254 0.02407 0.02483 0.02659 Eigenvalues --- 0.02862 0.03160 0.03980 0.04176 0.04439 Eigenvalues --- 0.04690 0.04814 0.05500 0.05798 0.06146 Eigenvalues --- 0.07197 0.07393 0.08198 0.08396 0.08606 Eigenvalues --- 0.08885 0.09167 0.09950 0.10484 0.11036 Eigenvalues --- 0.12373 0.12791 0.13901 0.14275 0.15282 Eigenvalues --- 0.15691 0.15832 0.15961 0.15980 0.15983 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16014 0.16021 0.16027 0.16038 0.16046 Eigenvalues --- 0.16082 0.16117 0.16173 0.16383 0.16672 Eigenvalues --- 0.16794 0.17875 0.19666 0.20356 0.21459 Eigenvalues --- 0.21883 0.21981 0.21996 0.22006 0.22010 Eigenvalues --- 0.22018 0.22041 0.22056 0.22061 0.22098 Eigenvalues --- 0.22369 0.22928 0.23136 0.23318 0.23526 Eigenvalues --- 0.23616 0.23673 0.23861 0.24405 0.24459 Eigenvalues --- 0.26167 0.26987 0.27952 0.28320 0.31753 Eigenvalues --- 0.33666 0.33926 0.34010 0.34185 0.34233 Eigenvalues --- 0.34374 0.34697 0.34811 0.34936 0.35021 Eigenvalues --- 0.35042 0.35078 0.35095 0.35129 0.35186 Eigenvalues --- 0.35221 0.35248 0.35266 0.35268 0.35279 Eigenvalues --- 0.35291 0.35398 0.35428 0.35465 0.35486 Eigenvalues --- 0.35547 0.35900 0.36015 0.36228 0.36370 Eigenvalues --- 0.36546 0.39825 0.40627 0.41173 0.41457 Eigenvalues --- 0.41668 0.41761 0.41852 0.42009 0.42162 Eigenvalues --- 0.42265 0.43008 0.43939 0.44970 0.45165 Eigenvalues --- 0.45264 0.45424 0.45529 0.45707 0.45739 Eigenvalues --- 0.45812 0.45953 0.46148 0.46209 0.46280 Eigenvalues --- 0.46312 0.46351 0.46380 0.46610 0.46752 Eigenvalues --- 0.46923 0.49556 0.52199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.06013243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13336 0.18046 0.00517 -0.22936 0.00306 RFO-DIIS coefs: -0.06672 0.08135 -0.17888 -0.13165 0.20322 Iteration 1 RMS(Cart)= 0.01353789 RMS(Int)= 0.00003463 Iteration 2 RMS(Cart)= 0.00005107 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52485 -0.00004 0.00034 -0.00018 0.00014 3.52499 R2 4.32197 0.00010 -0.00076 0.00039 -0.00034 4.32162 R3 3.45413 -0.00010 0.00001 -0.00020 -0.00020 3.45393 R4 3.45203 -0.00006 0.00002 -0.00000 0.00002 3.45205 R5 2.06881 -0.00003 0.00002 -0.00004 -0.00002 2.06879 R6 2.06812 0.00001 -0.00005 0.00003 -0.00003 2.06810 R7 2.90435 -0.00002 -0.00000 -0.00001 -0.00004 2.90431 R8 2.07084 -0.00000 0.00000 0.00000 0.00000 2.07084 R9 2.07153 0.00000 0.00009 0.00003 0.00012 2.07166 R10 2.90436 -0.00000 0.00010 0.00004 0.00011 2.90446 R11 2.06762 -0.00001 -0.00000 -0.00002 -0.00002 2.06760 R12 2.06808 0.00002 -0.00008 0.00006 -0.00002 2.06806 R13 3.51352 0.00002 -0.00014 0.00000 -0.00014 3.51338 R14 4.53130 -0.00004 0.00010 -0.00015 -0.00002 4.53128 R15 3.45215 0.00004 0.00026 0.00015 0.00040 3.45255 R16 3.46213 -0.00001 -0.00007 0.00010 0.00003 3.46216 R17 3.86241 0.00010 0.00006 -0.00002 0.00004 3.86245 R18 4.73996 -0.00004 0.00026 0.00003 0.00029 4.74024 R19 2.64698 -0.00009 0.00034 -0.00022 0.00012 2.64711 R20 2.64928 0.00006 -0.00018 0.00020 0.00002 2.64931 R21 2.63581 0.00003 -0.00008 0.00006 -0.00002 2.63579 R22 2.05029 -0.00001 0.00008 -0.00004 0.00004 2.05033 R23 2.63428 -0.00001 0.00008 -0.00004 0.00005 2.63432 R24 2.05426 -0.00001 -0.00000 -0.00000 -0.00000 2.05426 R25 2.63816 -0.00003 0.00016 -0.00008 0.00008 2.63824 R26 2.05198 -0.00001 0.00001 -0.00002 -0.00001 2.05197 R27 2.63832 0.00005 -0.00017 0.00011 -0.00006 2.63826 R28 2.05156 0.00001 -0.00001 0.00001 0.00000 2.05156 R29 2.05185 0.00000 0.00000 0.00000 0.00000 2.05186 R30 2.64993 -0.00002 -0.00004 0.00000 -0.00003 2.64990 R31 2.65253 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-3.07279 -0.00000 0.00056 -0.00024 0.00032 -3.07247 D90 0.08928 -0.00001 0.00011 -0.00012 -0.00001 0.08927 D91 -0.00083 0.00000 -0.00019 0.00033 0.00014 -0.00069 D92 -3.12195 -0.00000 -0.00064 0.00045 -0.00019 -3.12214 D93 -0.00714 -0.00001 0.00024 -0.00009 0.00015 -0.00700 D94 3.13260 -0.00000 0.00011 -0.00000 0.00010 3.13270 D95 -3.13241 -0.00001 0.00077 -0.00035 0.00041 -3.13200 D96 0.00734 -0.00000 0.00064 -0.00027 0.00037 0.00771 D97 -0.00544 -0.00001 0.00043 -0.00037 0.00006 -0.00538 D98 -3.13291 -0.00000 0.00016 -0.00021 -0.00005 -3.13296 D99 3.11540 -0.00001 0.00089 -0.00049 0.00040 3.11580 D100 -0.01207 -0.00000 0.00062 -0.00033 0.00029 -0.01178 D101 0.00085 -0.00000 -0.00000 0.00005 0.00005 0.00090 D102 3.13727 0.00000 -0.00011 0.00012 0.00001 3.13728 D103 -3.13889 -0.00001 0.00013 -0.00003 0.00009 -3.13879 D104 -0.00246 -0.00000 0.00002 0.00004 0.00005 -0.00241 D105 0.00544 0.00001 -0.00033 0.00017 -0.00015 0.00529 D106 -3.13098 0.00001 -0.00022 0.00010 -0.00011 -3.13110 D107 3.13285 0.00000 -0.00006 0.00002 -0.00004 3.13281 D108 -0.00358 -0.00000 0.00005 -0.00005 -0.00000 -0.00358 D109 -3.06809 0.00001 -0.00064 0.00028 -0.00036 -3.06845 D110 0.06666 0.00001 -0.00094 0.00034 -0.00060 0.06607 D111 -0.01071 0.00001 -0.00056 0.00036 -0.00020 -0.01091 D112 3.12404 0.00001 -0.00086 0.00042 -0.00044 3.12361 D113 3.07577 -0.00002 0.00065 -0.00027 0.00038 3.07615 D114 -0.05193 0.00001 0.00033 0.00015 0.00049 -0.05144 D115 0.01797 -0.00001 0.00056 -0.00031 0.00025 0.01822 D116 -3.10973 0.00002 0.00025 0.00011 0.00036 -3.10937 D117 -0.00099 -0.00000 0.00012 -0.00013 -0.00001 -0.00100 D118 -3.14139 -0.00000 0.00018 -0.00014 0.00003 -3.14136 D119 -3.13585 0.00000 0.00042 -0.00019 0.00023 -3.13562 D120 0.00693 -0.00000 0.00047 -0.00021 0.00027 0.00720 D121 -0.01362 0.00000 -0.00014 0.00004 -0.00010 -0.01372 D122 -3.13660 0.00001 0.00013 0.00000 0.00013 -3.13648 D123 3.11416 -0.00003 0.00017 -0.00038 -0.00021 3.11395 D124 -0.00883 -0.00002 0.00044 -0.00042 0.00001 -0.00881 D125 0.00554 -0.00001 0.00031 -0.00014 0.00016 0.00570 D126 3.14118 -0.00000 0.00013 -0.00011 0.00002 3.14119 D127 -3.13725 -0.00000 0.00026 -0.00013 0.00012 -3.13713 D128 -0.00162 -0.00000 0.00008 -0.00010 -0.00002 -0.00164 D129 0.00177 0.00001 -0.00030 0.00019 -0.00011 0.00166 D130 -3.13386 0.00000 -0.00012 0.00016 0.00004 -3.13383 D131 3.12455 0.00000 -0.00056 0.00023 -0.00034 3.12421 D132 -0.01108 0.00000 -0.00038 0.00020 -0.00019 -0.01127 D133 -3.09678 0.00001 -0.00091 0.00025 -0.00066 -3.09744 D134 0.04609 0.00002 -0.00084 0.00035 -0.00050 0.04560 D135 -0.01123 -0.00001 0.00072 -0.00060 0.00012 -0.01111 D136 3.13165 -0.00001 0.00079 -0.00051 0.00028 3.13193 D137 3.10006 -0.00001 0.00079 -0.00032 0.00047 3.10053 D138 -0.02147 0.00001 0.00095 -0.00008 0.00087 -0.02060 D139 0.01285 0.00001 -0.00082 0.00052 -0.00030 0.01255 D140 -3.10869 0.00003 -0.00066 0.00076 0.00010 -3.10859 D141 0.00251 0.00001 -0.00022 0.00030 0.00009 0.00259 D142 -3.13668 0.00001 -0.00012 0.00016 0.00004 -3.13664 D143 -3.14035 0.00000 -0.00028 0.00021 -0.00007 -3.14042 D144 0.00365 -0.00000 -0.00018 0.00007 -0.00012 0.00353 D145 -0.00580 -0.00000 0.00041 -0.00013 0.00028 -0.00552 D146 -3.14023 0.00000 0.00014 -0.00004 0.00009 -3.14014 D147 3.11564 -0.00002 0.00025 -0.00038 -0.00013 3.11552 D148 -0.01878 -0.00002 -0.00002 -0.00029 -0.00031 -0.01910 D149 0.00470 0.00000 -0.00020 0.00009 -0.00011 0.00459 D150 -3.14062 -0.00000 0.00009 -0.00018 -0.00009 -3.14071 D151 -3.13931 0.00000 -0.00030 0.00023 -0.00007 -3.13937 D152 -0.00145 -0.00000 -0.00001 -0.00004 -0.00005 -0.00149 D153 -0.00306 -0.00000 0.00010 -0.00018 -0.00007 -0.00313 D154 -3.14091 0.00000 -0.00019 0.00009 -0.00009 -3.14100 D155 3.13132 -0.00001 0.00038 -0.00026 0.00012 3.13144 D156 -0.00653 -0.00000 0.00009 0.00000 0.00009 -0.00644 D157 3.08292 -0.00001 0.00064 -0.00030 0.00034 3.08326 D158 -0.07844 0.00001 0.00014 0.00008 0.00021 -0.07823 D159 -0.00148 -0.00002 -0.00077 0.00037 -0.00041 -0.00189 D160 3.12035 -0.00001 -0.00127 0.00074 -0.00053 3.11981 D161 -3.07848 -0.00000 -0.00078 0.00034 -0.00044 -3.07892 D162 0.08249 0.00001 0.00009 0.00003 0.00011 0.08260 D163 0.00734 0.00002 0.00048 -0.00026 0.00022 0.00756 D164 -3.11488 0.00004 0.00135 -0.00058 0.00078 -3.11411 D165 -0.00440 0.00001 0.00045 -0.00018 0.00027 -0.00413 D166 3.13309 0.00001 0.00017 -0.00005 0.00011 3.13321 D167 -3.12620 -0.00000 0.00096 -0.00055 0.00040 -3.12580 D168 0.01129 -0.00001 0.00067 -0.00043 0.00024 0.01153 D169 -0.00732 -0.00000 0.00013 -0.00003 0.00009 -0.00723 D170 -3.13589 -0.00000 0.00028 -0.00024 0.00005 -3.13584 D171 3.11468 -0.00002 -0.00075 0.00028 -0.00046 3.11422 D172 -0.01389 -0.00002 -0.00059 0.00008 -0.00051 -0.01440 D173 0.00446 0.00000 0.00016 -0.00012 0.00005 0.00450 D174 3.13852 -0.00001 0.00004 -0.00003 0.00001 3.13853 D175 -3.13303 0.00001 0.00045 -0.00024 0.00021 -3.13282 D176 0.00104 -0.00000 0.00032 -0.00015 0.00017 0.00121 D177 0.00140 -0.00001 -0.00045 0.00022 -0.00023 0.00117 D178 -3.13266 0.00000 -0.00032 0.00013 -0.00019 -3.13285 D179 3.12990 -0.00001 -0.00061 0.00043 -0.00018 3.12972 D180 -0.00416 0.00000 -0.00048 0.00034 -0.00014 -0.00430 D181 -3.10372 -0.00002 0.00059 -0.00053 0.00006 -3.10366 D182 0.01997 0.00002 -0.00050 0.00026 -0.00024 0.01974 D183 0.02456 -0.00000 0.00015 -0.00022 -0.00007 0.02450 D184 -3.13493 0.00004 -0.00094 0.00058 -0.00037 -3.13530 D185 3.10878 0.00001 -0.00039 0.00019 -0.00020 3.10859 D186 -0.02531 0.00002 -0.00032 0.00008 -0.00023 -0.02554 D187 -0.02030 -0.00001 0.00007 -0.00012 -0.00005 -0.02035 D188 3.12880 -0.00000 0.00014 -0.00023 -0.00009 3.12871 D189 -0.00840 0.00002 -0.00032 0.00047 0.00016 -0.00824 D190 3.13254 0.00002 -0.00043 0.00043 0.00000 3.13254 D191 -3.13235 -0.00002 0.00076 -0.00031 0.00045 -3.13190 D192 0.00859 -0.00002 0.00064 -0.00035 0.00029 0.00888 D193 -0.00025 0.00001 -0.00011 0.00020 0.00008 -0.00016 D194 -3.13712 0.00001 -0.00016 0.00024 0.00008 -3.13704 D195 3.13390 0.00000 -0.00018 0.00030 0.00012 3.13403 D196 -0.00297 0.00000 -0.00023 0.00034 0.00012 -0.00285 D197 -0.01243 -0.00002 0.00027 -0.00039 -0.00012 -0.01255 D198 3.13858 -0.00001 0.00011 -0.00024 -0.00013 3.13845 D199 3.12983 -0.00002 0.00038 -0.00035 0.00004 3.12986 D200 -0.00235 -0.00001 0.00023 -0.00020 0.00003 -0.00232 D201 0.01670 0.00001 -0.00005 0.00006 0.00000 0.01671 D202 -3.13431 -0.00000 0.00010 -0.00009 0.00001 -3.13430 D203 -3.12963 0.00001 -0.00001 0.00002 0.00001 -3.12962 D204 0.00255 -0.00001 0.00015 -0.00013 0.00001 0.00256 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.071780 0.001800 NO RMS Displacement 0.013534 0.001200 NO Predicted change in Energy=-2.730317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.469512 -0.217738 -1.142529 2 6 0 -0.784485 -0.230991 -2.877483 3 1 0 -0.679469 -1.287800 -3.143232 4 1 0 -1.563070 0.178438 -3.528530 5 6 0 0.555792 0.485143 -3.107378 6 1 0 0.670630 0.642401 -4.185779 7 1 0 0.556319 1.483202 -2.653843 8 6 0 1.765966 -0.317527 -2.603893 9 1 0 2.682349 0.009499 -3.104300 10 1 0 1.620812 -1.375433 -2.843508 11 15 0 2.011745 -0.137417 -0.769833 12 46 0 0.031875 -0.181842 0.582138 13 6 0 -2.485597 -1.736711 -1.173051 14 6 0 -3.745610 -1.785284 -1.783145 15 6 0 -1.932154 -2.907728 -0.636497 16 6 0 -4.444936 -2.990415 -1.846935 17 1 0 -4.184728 -0.881617 -2.192735 18 6 0 -2.630478 -4.112080 -0.708455 19 1 0 -0.962153 -2.860496 -0.148051 20 6 0 -3.889131 -4.153623 -1.311105 21 1 0 -5.424902 -3.020527 -2.313673 22 1 0 -2.197957 -5.012476 -0.283220 23 1 0 -4.437952 -5.089287 -1.358881 24 6 0 -2.656161 1.170992 -1.159660 25 6 0 -2.410877 2.308040 -1.942798 26 6 0 -3.772883 1.152835 -0.309528 27 6 0 -3.273244 3.402856 -1.887779 28 1 0 -1.545040 2.351847 -2.594769 29 6 0 -4.635620 2.245492 -0.265078 30 1 0 -3.961213 0.294769 0.324860 31 6 0 -4.389388 3.372172 -1.051117 32 1 0 -3.072062 4.277110 -2.499483 33 1 0 -5.492094 2.218146 0.400986 34 1 0 -5.060600 4.224559 -1.007918 35 6 0 3.432102 -1.230514 -0.415287 36 6 0 3.681685 -2.388063 -1.166028 37 6 0 4.258901 -0.936661 0.681937 38 6 0 4.744611 -3.229733 -0.836447 39 1 0 3.054073 -2.644340 -2.012699 40 6 0 5.319559 -1.779666 1.005124 41 1 0 4.056090 -0.061776 1.286786 42 6 0 5.567329 -2.926005 0.247876 43 1 0 4.928497 -4.120383 -1.429910 44 1 0 5.949991 -1.541765 1.856366 45 1 0 6.394945 -3.580808 0.503590 46 6 0 2.713862 1.553376 -0.700379 47 6 0 3.996535 1.833723 -1.193336 48 6 0 1.924357 2.598957 -0.204669 49 6 0 4.479196 3.140737 -1.191656 50 1 0 4.622172 1.025617 -1.560444 51 6 0 2.407169 3.908225 -0.210195 52 1 0 0.941936 2.377132 0.200273 53 6 0 3.683600 4.180054 -0.702363 54 1 0 5.476438 3.349041 -1.567771 55 1 0 1.789999 4.711227 0.181067 56 1 0 4.062496 5.197758 -0.699177 57 6 0 -1.601665 0.030119 1.792192 58 6 0 -2.421475 -1.035001 2.176125 59 6 0 -1.916131 1.318020 2.242361 60 6 0 -3.552072 -0.813167 2.971066 61 1 0 -2.200112 -2.044625 1.848104 62 6 0 -3.040149 1.541228 3.039249 63 1 0 -1.286437 2.158470 1.966399 64 6 0 -3.869274 0.476462 3.398874 65 1 0 -4.183323 -1.652138 3.253335 66 1 0 -3.270221 2.549000 3.375513 67 1 0 -4.748347 0.649124 4.013414 68 35 0 1.468205 -0.048669 2.634315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143241 0.0683145 0.0636379 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.1335671955 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.9121551754 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24964 LenP2D= 76141. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999983 0.005756 0.000290 0.000415 Ang= 0.66 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36174645 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24964 LenP2D= 76141. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000226065 -0.000150516 0.000183425 2 6 0.000018912 -0.000016818 -0.000023780 3 1 -0.000005408 0.000017592 -0.000019132 4 1 -0.000029614 0.000039838 0.000000786 5 6 -0.000022782 -0.000029853 0.000002935 6 1 0.000010228 0.000004104 -0.000005224 7 1 -0.000006907 0.000053686 0.000012597 8 6 0.000066114 0.000037454 -0.000036397 9 1 0.000006574 -0.000017594 0.000004057 10 1 0.000007806 0.000002402 0.000007762 11 15 -0.000074872 -0.000012852 -0.000075380 12 46 -0.000230016 0.000513436 -0.000048885 13 6 0.000035049 0.000232263 0.000025269 14 6 -0.000107002 -0.000083076 -0.000070861 15 6 -0.000044918 -0.000111147 0.000039651 16 6 0.000036634 -0.000054531 0.000029483 17 1 0.000003494 -0.000012335 0.000029149 18 6 -0.000062915 0.000045743 -0.000003899 19 1 0.000006345 0.000023774 -0.000022933 20 6 0.000086571 0.000050521 0.000006043 21 1 -0.000009106 0.000015161 -0.000004288 22 1 0.000001162 -0.000000430 0.000002920 23 1 0.000003731 0.000002247 -0.000000536 24 6 -0.000037508 -0.000106413 -0.000029400 25 6 -0.000008875 0.000014913 -0.000007990 26 6 0.000049493 0.000052617 0.000076241 27 6 0.000003218 -0.000010984 0.000003508 28 1 -0.000004529 -0.000033359 0.000018682 29 6 -0.000036385 -0.000011721 -0.000009530 30 1 -0.000026011 0.000025398 -0.000048614 31 6 -0.000016347 0.000000875 -0.000006616 32 1 -0.000006011 0.000004290 -0.000000938 33 1 0.000005127 0.000005349 0.000010757 34 1 -0.000006557 0.000008697 -0.000002378 35 6 0.000021325 -0.000022979 0.000040085 36 6 0.000020681 -0.000000145 -0.000018704 37 6 0.000001243 -0.000065808 0.000019512 38 6 -0.000013411 -0.000019799 -0.000022443 39 1 -0.000027377 -0.000035382 -0.000000557 40 6 0.000025399 0.000025284 -0.000033311 41 1 0.000041311 -0.000003395 -0.000068890 42 6 0.000013788 -0.000019931 0.000036592 43 1 0.000006993 -0.000003058 0.000001746 44 1 -0.000001375 -0.000008714 -0.000001864 45 1 0.000000307 -0.000008928 -0.000009594 46 6 -0.000066480 0.000050695 0.000121551 47 6 -0.000008660 -0.000008904 -0.000032359 48 6 0.000025311 -0.000010299 -0.000044891 49 6 0.000004000 0.000018667 -0.000015652 50 1 0.000010001 -0.000006790 0.000004982 51 6 0.000016225 -0.000024384 0.000001059 52 1 -0.000007964 -0.000071764 -0.000000870 53 6 -0.000003789 -0.000003225 0.000012553 54 1 -0.000000413 -0.000010332 -0.000006497 55 1 0.000006755 -0.000006299 0.000008104 56 1 -0.000010032 -0.000012597 -0.000006122 57 6 0.000090784 -0.000239386 -0.000021009 58 6 -0.000036330 0.000093970 0.000053968 59 6 -0.000015805 -0.000013592 0.000003303 60 6 0.000017807 -0.000002657 -0.000049389 61 1 0.000005558 -0.000014834 -0.000059100 62 6 -0.000028721 0.000014195 -0.000021831 63 1 -0.000001481 0.000012071 0.000005109 64 6 -0.000002281 0.000020909 0.000019296 65 1 0.000003687 -0.000015324 -0.000005792 66 1 0.000011208 0.000004319 0.000004029 67 1 0.000011197 0.000011810 -0.000005741 68 35 0.000059778 -0.000122124 0.000056241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513436 RMS 0.000061532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255617 RMS 0.000039956 Search for a local minimum. Step number 41 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 DE= -4.98D-06 DEPred=-2.73D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 1.6176D+00 2.2126D-01 Trust test= 1.82D+00 RLast= 7.38D-02 DXMaxT set to 9.62D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00046 0.00134 0.00314 0.00389 0.00509 Eigenvalues --- 0.00599 0.00686 0.01058 0.01300 0.01380 Eigenvalues --- 0.01478 0.01630 0.01660 0.01773 0.01873 Eigenvalues --- 0.01954 0.02019 0.02026 0.02053 0.02064 Eigenvalues --- 0.02067 0.02082 0.02085 0.02091 0.02100 Eigenvalues --- 0.02101 0.02110 0.02113 0.02118 0.02123 Eigenvalues --- 0.02126 0.02128 0.02133 0.02136 0.02139 Eigenvalues --- 0.02140 0.02142 0.02144 0.02146 0.02149 Eigenvalues --- 0.02149 0.02153 0.02155 0.02161 0.02164 Eigenvalues --- 0.02176 0.02180 0.02186 0.02193 0.02211 Eigenvalues --- 0.02241 0.02268 0.02384 0.02475 0.02648 Eigenvalues --- 0.02844 0.03131 0.03955 0.04140 0.04408 Eigenvalues --- 0.04685 0.04813 0.05295 0.05909 0.06212 Eigenvalues --- 0.07161 0.07329 0.08178 0.08381 0.08575 Eigenvalues --- 0.08922 0.09166 0.09794 0.10381 0.10891 Eigenvalues --- 0.12363 0.12554 0.13939 0.14340 0.15299 Eigenvalues --- 0.15705 0.15767 0.15957 0.15981 0.15984 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16014 0.16017 0.16027 0.16036 0.16047 Eigenvalues --- 0.16084 0.16113 0.16175 0.16314 0.16652 Eigenvalues --- 0.16808 0.17871 0.19669 0.20187 0.21455 Eigenvalues --- 0.21883 0.21982 0.21995 0.22006 0.22010 Eigenvalues --- 0.22017 0.22041 0.22057 0.22061 0.22091 Eigenvalues --- 0.22376 0.22894 0.23025 0.23157 0.23512 Eigenvalues --- 0.23604 0.23635 0.23863 0.24316 0.24429 Eigenvalues --- 0.25912 0.26797 0.27862 0.28081 0.31000 Eigenvalues --- 0.33663 0.33926 0.33959 0.34119 0.34236 Eigenvalues --- 0.34337 0.34625 0.34795 0.34867 0.35014 Eigenvalues --- 0.35042 0.35076 0.35095 0.35128 0.35186 Eigenvalues --- 0.35208 0.35245 0.35266 0.35268 0.35279 Eigenvalues --- 0.35289 0.35386 0.35427 0.35465 0.35483 Eigenvalues --- 0.35533 0.35893 0.35970 0.36215 0.36285 Eigenvalues --- 0.36523 0.39419 0.40555 0.41161 0.41459 Eigenvalues --- 0.41675 0.41777 0.41847 0.42005 0.42108 Eigenvalues --- 0.42216 0.42940 0.43858 0.44963 0.45163 Eigenvalues --- 0.45258 0.45368 0.45590 0.45695 0.45744 Eigenvalues --- 0.45819 0.45892 0.46148 0.46195 0.46279 Eigenvalues --- 0.46326 0.46352 0.46392 0.46614 0.46746 Eigenvalues --- 0.46923 0.48905 0.50168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.38073350D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95487 0.29155 -0.40678 -0.14205 0.11243 RFO-DIIS coefs: 0.13960 0.00329 0.11718 -0.05751 -0.01259 Iteration 1 RMS(Cart)= 0.00991662 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52499 -0.00002 -0.00012 -0.00004 -0.00016 3.52483 R2 4.32162 0.00009 0.00044 0.00021 0.00067 4.32229 R3 3.45393 -0.00008 -0.00019 -0.00010 -0.00028 3.45365 R4 3.45205 -0.00009 -0.00025 -0.00005 -0.00030 3.45175 R5 2.06879 -0.00003 -0.00002 -0.00001 -0.00003 2.06876 R6 2.06810 0.00001 0.00005 -0.00001 0.00005 2.06814 R7 2.90431 0.00000 0.00006 -0.00002 0.00003 2.90434 R8 2.07084 -0.00000 -0.00001 0.00003 0.00002 2.07086 R9 2.07166 0.00002 -0.00002 0.00001 -0.00001 2.07165 R10 2.90446 -0.00000 0.00003 -0.00006 -0.00005 2.90442 R11 2.06760 -0.00001 0.00003 -0.00001 0.00002 2.06762 R12 2.06806 0.00000 0.00010 -0.00005 0.00005 2.06812 R13 3.51338 0.00003 0.00003 -0.00006 -0.00005 3.51333 R14 4.53128 -0.00009 -0.00034 0.00021 -0.00013 4.53115 R15 3.45255 0.00002 -0.00023 0.00009 -0.00014 3.45242 R16 3.46216 -0.00005 0.00004 -0.00015 -0.00011 3.46205 R17 3.86245 0.00010 0.00037 -0.00020 0.00017 3.86262 R18 4.74024 -0.00002 -0.00032 -0.00003 -0.00035 4.73989 R19 2.64711 -0.00009 -0.00016 -0.00012 -0.00027 2.64683 R20 2.64931 0.00007 0.00013 0.00005 0.00018 2.64949 R21 2.63579 0.00004 0.00007 0.00002 0.00009 2.63588 R22 2.05033 -0.00002 -0.00003 0.00001 -0.00002 2.05031 R23 2.63432 -0.00002 -0.00008 -0.00003 -0.00010 2.63422 R24 2.05426 -0.00000 0.00001 -0.00002 -0.00001 2.05424 R25 2.63824 -0.00005 -0.00010 -0.00004 -0.00013 2.63811 R26 2.05197 -0.00001 -0.00001 -0.00000 -0.00002 2.05196 R27 2.63826 0.00006 0.00013 0.00004 0.00017 2.63843 R28 2.05156 0.00000 0.00001 0.00000 0.00001 2.05157 R29 2.05186 0.00000 0.00000 -0.00000 -0.00000 2.05186 R30 2.64990 -0.00003 0.00003 -0.00001 0.00002 2.64992 R31 2.65244 -0.00002 0.00006 -0.00002 0.00004 2.65248 R32 2.63569 -0.00001 0.00001 -0.00003 -0.00003 2.63567 R33 2.04986 0.00000 -0.00010 0.00005 -0.00004 2.04982 R34 2.63221 -0.00002 -0.00000 -0.00001 -0.00001 2.63220 R35 2.04771 -0.00002 -0.00002 -0.00001 -0.00003 2.04768 R36 2.63664 -0.00001 -0.00003 0.00001 -0.00002 2.63662 R37 2.05188 0.00000 0.00001 -0.00000 0.00001 2.05188 R38 2.63743 -0.00000 0.00001 0.00000 0.00001 2.63744 R39 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R40 2.05186 0.00000 0.00001 -0.00000 0.00000 2.05186 R41 2.64954 0.00001 -0.00000 -0.00001 -0.00001 2.64953 R42 2.65495 0.00002 0.00000 0.00004 0.00004 2.65499 R43 2.63672 0.00002 -0.00001 0.00002 0.00001 2.63673 R44 2.04966 -0.00003 -0.00001 -0.00002 -0.00004 2.04962 R45 2.63215 -0.00003 -0.00001 -0.00003 -0.00004 2.63211 R46 2.04614 0.00006 0.00002 0.00005 0.00008 2.04622 R47 2.63539 -0.00001 -0.00000 -0.00002 -0.00002 2.63536 R48 2.05213 0.00000 0.00001 -0.00000 0.00001 2.05214 R49 2.63812 0.00002 0.00001 0.00002 0.00003 2.63815 R50 2.05160 0.00000 -0.00000 0.00000 0.00000 2.05160 R51 2.05199 0.00000 0.00001 -0.00001 0.00000 2.05199 R52 2.65024 -0.00003 -0.00012 0.00001 -0.00011 2.65013 R53 2.64716 -0.00003 0.00019 -0.00006 0.00013 2.64729 R54 2.63293 0.00002 0.00010 -0.00001 0.00009 2.63302 R55 2.05209 0.00000 -0.00003 0.00005 0.00001 2.05211 R56 2.63704 -0.00004 -0.00012 0.00001 -0.00011 2.63694 R57 2.05132 0.00001 0.00014 -0.00007 0.00007 2.05139 R58 2.64059 0.00001 -0.00007 0.00002 -0.00005 2.64054 R59 2.05220 -0.00000 -0.00001 0.00000 -0.00001 2.05219 R60 2.63574 0.00001 0.00007 -0.00000 0.00007 2.63581 R61 2.05172 -0.00000 -0.00001 0.00001 -0.00000 2.05172 R62 2.05215 -0.00000 -0.00001 -0.00000 -0.00001 2.05215 R63 2.64155 -0.00005 -0.00017 -0.00009 -0.00026 2.64129 R64 2.64577 0.00001 0.00012 -0.00004 0.00007 2.64584 R65 2.64521 0.00006 0.00007 0.00004 0.00011 2.64532 R66 2.04923 -0.00003 -0.00006 -0.00003 -0.00009 2.04914 R67 2.63769 -0.00002 -0.00003 -0.00003 -0.00006 2.63763 R68 2.05192 0.00001 0.00001 -0.00000 0.00000 2.05193 R69 2.63668 0.00001 0.00001 -0.00002 -0.00001 2.63667 R70 2.05453 0.00001 0.00002 -0.00000 0.00002 2.05455 R71 2.63920 -0.00002 0.00000 0.00001 0.00002 2.63922 R72 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05416 R73 2.05298 0.00001 0.00002 -0.00000 0.00002 2.05299 A1 2.04930 0.00001 0.00009 0.00005 0.00016 2.04945 A2 1.75455 0.00000 -0.00026 0.00030 0.00004 1.75459 A3 1.80826 -0.00001 0.00044 -0.00018 0.00026 1.80851 A4 1.97209 -0.00002 -0.00038 -0.00024 -0.00062 1.97148 A5 2.00602 -0.00004 -0.00015 0.00004 -0.00011 2.00590 A6 1.84472 0.00007 0.00032 0.00006 0.00038 1.84510 A7 1.84197 -0.00001 -0.00046 0.00004 -0.00041 1.84156 A8 1.86438 0.00003 0.00016 -0.00002 0.00015 1.86453 A9 2.04438 0.00000 0.00061 0.00005 0.00064 2.04501 A10 1.85979 0.00001 0.00002 0.00007 0.00009 1.85988 A11 1.90694 0.00000 -0.00008 -0.00005 -0.00013 1.90680 A12 1.93597 -0.00003 -0.00029 -0.00008 -0.00037 1.93560 A13 1.88122 -0.00000 -0.00035 -0.00005 -0.00038 1.88083 A14 1.94202 0.00003 0.00026 -0.00001 0.00025 1.94226 A15 1.97610 -0.00005 0.00049 -0.00005 0.00042 1.97652 A16 1.85087 -0.00002 -0.00022 -0.00003 -0.00025 1.85062 A17 1.89104 0.00003 -0.00025 0.00002 -0.00022 1.89082 A18 1.91724 0.00002 -0.00001 0.00012 0.00012 1.91736 A19 1.93216 -0.00000 -0.00020 0.00005 -0.00014 1.93201 A20 1.90570 -0.00002 0.00019 -0.00020 0.00001 1.90571 A21 1.95697 0.00003 0.00040 0.00017 0.00055 1.95752 A22 1.87537 0.00000 0.00004 -0.00004 -0.00000 1.87536 A23 1.88757 -0.00001 0.00006 0.00002 0.00010 1.88766 A24 1.90411 -0.00000 -0.00053 -0.00001 -0.00054 1.90357 A25 2.03226 0.00001 0.00001 -0.00004 -0.00003 2.03223 A26 1.80930 0.00012 0.00012 0.00010 0.00022 1.80952 A27 1.74920 -0.00000 0.00018 -0.00000 0.00018 1.74938 A28 2.11929 -0.00013 0.00103 0.00021 0.00124 2.12053 A29 1.88825 -0.00004 -0.00217 -0.00013 -0.00230 1.88595 A30 1.82024 0.00008 0.00077 -0.00020 0.00056 1.82080 A31 1.68822 -0.00002 -0.00012 -0.00006 -0.00023 1.68799 A32 1.49413 0.00003 0.00027 0.00022 0.00046 1.49458 A33 3.02959 0.00003 -0.00005 -0.00003 -0.00014 3.02945 A34 3.01330 -0.00003 -0.00252 -0.00013 -0.00268 3.01062 A35 1.55830 -0.00001 0.00114 0.00014 0.00130 1.55960 A36 1.53858 -0.00000 -0.00108 -0.00029 -0.00128 1.53730 A37 2.13666 0.00014 0.00034 0.00009 0.00043 2.13709 A38 2.05818 -0.00011 -0.00025 -0.00007 -0.00032 2.05786 A39 2.08612 -0.00003 -0.00006 0.00000 -0.00006 2.08607 A40 2.09540 0.00005 0.00011 0.00003 0.00014 2.09554 A41 2.09392 -0.00000 0.00003 -0.00005 -0.00002 2.09390 A42 2.09375 -0.00004 -0.00014 0.00002 -0.00011 2.09363 A43 2.09916 -0.00000 -0.00003 -0.00001 -0.00004 2.09911 A44 2.08051 -0.00003 -0.00005 -0.00011 -0.00016 2.08035 A45 2.10334 0.00003 0.00007 0.00012 0.00019 2.10353 A46 2.09755 -0.00000 -0.00003 -0.00001 -0.00004 2.09751 A47 2.08990 -0.00001 -0.00007 -0.00003 -0.00010 2.08980 A48 2.09573 0.00001 0.00009 0.00004 0.00014 2.09587 A49 2.09395 0.00001 0.00007 -0.00001 0.00006 2.09400 A50 2.09062 -0.00001 -0.00004 0.00001 -0.00003 2.09059 A51 2.09853 -0.00001 -0.00003 -0.00000 -0.00003 2.09850 A52 2.09416 -0.00002 -0.00006 -0.00000 -0.00006 2.09410 A53 2.09424 0.00001 0.00005 0.00002 0.00007 2.09431 A54 2.09477 0.00001 0.00001 -0.00001 -0.00001 2.09476 A55 2.10371 -0.00014 -0.00004 -0.00026 -0.00029 2.10342 A56 2.09591 0.00014 0.00012 0.00022 0.00034 2.09625 A57 2.08050 -0.00000 -0.00011 0.00002 -0.00009 2.08041 A58 2.10170 0.00001 0.00007 0.00001 0.00008 2.10178 A59 2.10370 -0.00005 -0.00008 -0.00010 -0.00018 2.10352 A60 2.07777 0.00003 0.00001 0.00009 0.00010 2.07787 A61 2.09666 -0.00000 0.00004 -0.00002 0.00002 2.09668 A62 2.09799 0.00002 0.00011 0.00006 0.00017 2.09816 A63 2.08845 -0.00002 -0.00015 -0.00005 -0.00020 2.08825 A64 2.09555 -0.00001 0.00001 -0.00002 -0.00001 2.09555 A65 2.08890 0.00001 -0.00002 0.00000 -0.00001 2.08889 A66 2.09873 0.00000 0.00001 0.00002 0.00002 2.09875 A67 2.10135 0.00001 0.00003 0.00000 0.00003 2.10138 A68 2.08127 -0.00000 -0.00005 -0.00001 -0.00006 2.08122 A69 2.10041 -0.00000 0.00001 0.00001 0.00002 2.10043 A70 2.09048 -0.00001 -0.00004 0.00001 -0.00003 2.09045 A71 2.09568 0.00000 -0.00000 0.00001 0.00000 2.09568 A72 2.09701 0.00001 0.00005 -0.00002 0.00003 2.09704 A73 2.12755 0.00016 -0.00017 0.00023 0.00006 2.12761 A74 2.07593 -0.00015 0.00010 -0.00023 -0.00012 2.07581 A75 2.07841 -0.00001 0.00001 0.00001 0.00003 2.07844 A76 2.10266 -0.00001 -0.00001 -0.00003 -0.00004 2.10262 A77 2.10603 0.00004 -0.00001 0.00008 0.00007 2.10610 A78 2.07449 -0.00003 0.00003 -0.00006 -0.00003 2.07446 A79 2.09758 0.00002 -0.00000 -0.00000 -0.00000 2.09758 A80 2.08867 -0.00002 0.00003 0.00000 0.00003 2.08870 A81 2.09676 -0.00000 -0.00003 -0.00000 -0.00003 2.09672 A82 2.09635 0.00001 0.00000 0.00002 0.00002 2.09637 A83 2.08823 -0.00001 -0.00001 -0.00004 -0.00005 2.08818 A84 2.09860 -0.00000 0.00001 0.00002 0.00003 2.09863 A85 2.10165 -0.00000 -0.00001 -0.00000 -0.00002 2.10163 A86 2.08460 0.00001 0.00002 0.00002 0.00004 2.08464 A87 2.09692 -0.00000 -0.00001 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0.00016 -0.00005 0.00011 0.00128 D178 -3.13285 0.00001 0.00012 0.00011 0.00022 -3.13263 D179 3.12972 -0.00001 0.00023 -0.00002 0.00020 3.12992 D180 -0.00430 0.00000 0.00018 0.00014 0.00032 -0.00398 D181 -3.10366 -0.00002 0.00000 -0.00031 -0.00030 -3.10396 D182 0.01974 0.00002 0.00063 0.00019 0.00082 0.02056 D183 0.02450 -0.00001 0.00035 -0.00013 0.00022 0.02472 D184 -3.13530 0.00003 0.00098 0.00037 0.00134 -3.13396 D185 3.10859 0.00001 -0.00002 0.00018 0.00017 3.10876 D186 -0.02554 0.00002 -0.00013 0.00008 -0.00005 -0.02559 D187 -0.02035 -0.00001 -0.00036 0.00001 -0.00035 -0.02069 D188 3.12871 0.00000 -0.00047 -0.00009 -0.00056 3.12814 D189 -0.00824 0.00002 -0.00003 0.00021 0.00018 -0.00806 D190 3.13254 0.00002 0.00026 0.00013 0.00039 3.13293 D191 -3.13190 -0.00002 -0.00065 -0.00028 -0.00093 -3.13282 D192 0.00888 -0.00002 -0.00036 -0.00035 -0.00071 0.00817 D193 -0.00016 0.00001 0.00004 0.00003 0.00007 -0.00009 D194 -3.13704 0.00001 0.00016 0.00008 0.00023 -3.13681 D195 3.13403 0.00000 0.00015 0.00013 0.00028 3.13431 D196 -0.00285 0.00000 0.00027 0.00018 0.00045 -0.00241 D197 -0.01255 -0.00002 -0.00028 -0.00017 -0.00045 -0.01300 D198 3.13845 -0.00001 0.00011 -0.00024 -0.00013 3.13832 D199 3.12986 -0.00002 -0.00058 -0.00010 -0.00067 3.12919 D200 -0.00232 -0.00001 -0.00018 -0.00016 -0.00035 -0.00267 D201 0.01671 0.00000 0.00028 0.00005 0.00033 0.01704 D202 -3.13430 -0.00000 -0.00011 0.00012 0.00001 -3.13429 D203 -3.12962 0.00000 0.00016 0.00000 0.00017 -3.12945 D204 0.00256 -0.00001 -0.00023 0.00007 -0.00016 0.00241 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.052679 0.001800 NO RMS Displacement 0.009919 0.001200 NO Predicted change in Energy=-4.229826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.468669 -0.211760 -1.145019 2 6 0 -0.783901 -0.214807 -2.880035 3 1 0 -0.679402 -1.270138 -3.151729 4 1 0 -1.562373 0.198734 -3.528655 5 6 0 0.556596 0.501968 -3.106733 6 1 0 0.671340 0.663380 -4.184540 7 1 0 0.557349 1.498374 -2.649595 8 6 0 1.766888 -0.302682 -2.606784 9 1 0 2.683239 0.027232 -3.105379 10 1 0 1.622255 -1.359479 -2.851683 11 15 0 2.012405 -0.132589 -0.771757 12 46 0 0.032960 -0.191524 0.580162 13 6 0 -2.487598 -1.728415 -1.185424 14 6 0 -3.748820 -1.770419 -1.793172 15 6 0 -1.935294 -2.904254 -0.658068 16 6 0 -4.450730 -2.973718 -1.863873 17 1 0 -4.186938 -0.863178 -2.195845 18 6 0 -2.635998 -4.106713 -0.737167 19 1 0 -0.964439 -2.862001 -0.170879 20 6 0 -3.896115 -4.141661 -1.337378 21 1 0 -5.431739 -2.998503 -2.328710 22 1 0 -2.204323 -5.010888 -0.319136 23 1 0 -4.446839 -5.075920 -1.390438 24 6 0 -2.652030 1.179652 -1.152084 25 6 0 -2.404774 2.320763 -1.928682 26 6 0 -3.767496 1.159574 -0.300316 27 6 0 -3.263615 3.417879 -1.865325 28 1 0 -1.540072 2.365744 -2.582041 29 6 0 -4.626722 2.254614 -0.247511 30 1 0 -3.957320 0.298444 0.329426 31 6 0 -4.378283 3.385507 -1.026782 32 1 0 -3.060772 4.295287 -2.471950 33 1 0 -5.482221 2.225629 0.419736 34 1 0 -5.046663 4.239758 -0.976948 35 6 0 3.438502 -1.220275 -0.424052 36 6 0 3.694553 -2.371517 -1.182262 37 6 0 4.262853 -0.929563 0.675877 38 6 0 4.761436 -3.209981 -0.857302 39 1 0 3.068932 -2.625434 -2.031089 40 6 0 5.327556 -1.769235 0.994306 41 1 0 4.054948 -0.059892 1.286557 42 6 0 5.581720 -2.909287 0.229691 43 1 0 4.950262 -4.095758 -1.456485 44 1 0 5.956052 -1.533868 1.847682 45 1 0 6.412410 -3.561586 0.481822 46 6 0 2.704526 1.561789 -0.691689 47 6 0 3.986334 1.853568 -1.180076 48 6 0 1.907022 2.599196 -0.191440 49 6 0 4.460251 3.163786 -1.169468 50 1 0 4.618051 1.051923 -1.550942 51 6 0 2.380996 3.911635 -0.188135 52 1 0 0.925104 2.368214 0.209690 53 6 0 3.656720 4.194860 -0.675789 54 1 0 5.456912 3.380924 -1.542096 55 1 0 1.757496 4.708137 0.206364 56 1 0 4.028917 5.214984 -0.665583 57 6 0 -1.599831 0.013147 1.792635 58 6 0 -2.422211 -1.052184 2.169929 59 6 0 -1.909995 1.298805 2.252220 60 6 0 -3.551431 -0.832516 2.967527 61 1 0 -2.203486 -2.060257 1.835588 62 6 0 -3.032625 1.519884 3.051598 63 1 0 -1.277788 2.139184 1.981834 64 6 0 -3.864626 0.455058 3.404367 65 1 0 -4.184647 -1.671639 3.244940 66 1 0 -3.259495 2.525955 3.395048 67 1 0 -4.742681 0.626022 4.020851 68 35 0 1.467217 -0.083737 2.635049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142958 0.0683486 0.0636807 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.6432813953 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.4218436626 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24970 LenP2D= 76161. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.003736 -0.000117 -0.000472 Ang= -0.43 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36174587 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24970 LenP2D= 76161. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000095772 -0.000132596 0.000098690 2 6 0.000011368 -0.000007101 -0.000003685 3 1 -0.000005307 0.000013986 -0.000002807 4 1 -0.000016668 0.000014871 0.000002064 5 6 -0.000019123 -0.000017960 -0.000004054 6 1 0.000002321 -0.000000627 -0.000000169 7 1 0.000004082 -0.000010270 0.000015895 8 6 0.000032593 0.000005038 -0.000017604 9 1 0.000003249 -0.000009120 -0.000000362 10 1 0.000005963 -0.000003805 0.000012344 11 15 -0.000037449 -0.000017899 -0.000059353 12 46 -0.000111413 0.000378500 -0.000050696 13 6 0.000011600 0.000091436 0.000014121 14 6 -0.000039107 -0.000022360 -0.000031674 15 6 -0.000018489 -0.000048714 0.000024515 16 6 0.000016894 -0.000020004 0.000010924 17 1 -0.000001396 -0.000004334 0.000012506 18 6 -0.000021492 0.000018307 0.000000868 19 1 0.000002747 0.000016618 -0.000013068 20 6 0.000031433 0.000025626 -0.000000182 21 1 -0.000004375 0.000007906 0.000001334 22 1 0.000005313 0.000001274 0.000002231 23 1 0.000002480 0.000002764 0.000001006 24 6 0.000002746 -0.000047515 -0.000022302 25 6 -0.000005822 0.000020042 0.000001925 26 6 0.000015369 0.000027761 0.000034000 27 6 -0.000008497 -0.000001600 -0.000000256 28 1 -0.000006186 -0.000007188 0.000004389 29 6 -0.000016574 0.000001887 -0.000001675 30 1 -0.000010921 0.000004405 -0.000019277 31 6 -0.000003792 0.000001198 -0.000000059 32 1 -0.000003793 0.000003642 -0.000000657 33 1 0.000000472 0.000007346 0.000004543 34 1 -0.000003938 0.000006591 0.000001154 35 6 0.000012632 -0.000013770 0.000045704 36 6 0.000011494 0.000000299 -0.000018996 37 6 0.000014857 -0.000032791 -0.000003369 38 6 -0.000009757 -0.000010184 -0.000009023 39 1 -0.000010411 -0.000008481 0.000002679 40 6 0.000015353 0.000007441 -0.000020264 41 1 0.000029607 -0.000008799 -0.000037425 42 6 0.000006212 -0.000010224 0.000016009 43 1 0.000004272 -0.000004475 -0.000001464 44 1 0.000001196 -0.000007115 -0.000002362 45 1 0.000002322 -0.000008116 -0.000006659 46 6 -0.000029476 -0.000003573 0.000041072 47 6 -0.000001709 -0.000002921 -0.000006829 48 6 -0.000001027 -0.000002795 -0.000012949 49 6 0.000002596 -0.000001181 -0.000003517 50 1 0.000000037 -0.000003508 -0.000008205 51 6 -0.000006182 0.000000447 -0.000004633 52 1 -0.000035456 -0.000028249 -0.000010262 53 6 0.000002430 -0.000004921 0.000003473 54 1 -0.000002041 -0.000006825 -0.000005135 55 1 -0.000001744 -0.000003717 0.000001103 56 1 -0.000004186 -0.000006806 -0.000003551 57 6 0.000019507 -0.000129144 -0.000025132 58 6 -0.000007809 0.000042406 0.000013993 59 6 0.000003284 -0.000004940 -0.000002030 60 6 0.000009214 0.000000978 -0.000026209 61 1 0.000009950 -0.000008868 -0.000008101 62 6 -0.000009685 0.000017128 0.000004036 63 1 0.000019064 0.000023593 0.000002762 64 6 0.000003211 0.000004904 0.000006905 65 1 0.000004321 -0.000002337 0.000002294 66 1 0.000002590 0.000002619 0.000002081 67 1 0.000007223 0.000006786 -0.000000819 68 35 0.000028054 -0.000090964 0.000060190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378500 RMS 0.000036917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091722 RMS 0.000016854 Search for a local minimum. Step number 42 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 DE= 5.82D-07 DEPred=-4.23D-07 R=-1.38D+00 Trust test=-1.38D+00 RLast= 5.77D-02 DXMaxT set to 4.81D-01 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00042 0.00154 0.00290 0.00399 0.00502 Eigenvalues --- 0.00612 0.00690 0.01051 0.01212 0.01367 Eigenvalues --- 0.01473 0.01626 0.01678 0.01774 0.01913 Eigenvalues --- 0.01956 0.02007 0.02032 0.02051 0.02055 Eigenvalues --- 0.02067 0.02075 0.02087 0.02087 0.02100 Eigenvalues --- 0.02103 0.02110 0.02116 0.02119 0.02123 Eigenvalues --- 0.02124 0.02129 0.02132 0.02135 0.02138 Eigenvalues --- 0.02141 0.02142 0.02144 0.02145 0.02148 Eigenvalues --- 0.02150 0.02156 0.02160 0.02162 0.02170 Eigenvalues --- 0.02175 0.02183 0.02187 0.02190 0.02212 Eigenvalues --- 0.02243 0.02260 0.02405 0.02421 0.02631 Eigenvalues --- 0.02866 0.02920 0.03755 0.04208 0.04472 Eigenvalues --- 0.04673 0.04813 0.05284 0.05832 0.06177 Eigenvalues --- 0.07082 0.07453 0.08166 0.08269 0.08544 Eigenvalues --- 0.08954 0.09375 0.09830 0.10401 0.10761 Eigenvalues --- 0.12383 0.12453 0.13917 0.14505 0.15210 Eigenvalues --- 0.15688 0.15753 0.15946 0.15971 0.15982 Eigenvalues --- 0.15991 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16015 0.16017 0.16028 0.16040 0.16064 Eigenvalues --- 0.16083 0.16088 0.16184 0.16202 0.16774 Eigenvalues --- 0.16816 0.17900 0.19384 0.20410 0.21448 Eigenvalues --- 0.21865 0.21981 0.21997 0.22005 0.22009 Eigenvalues --- 0.22010 0.22055 0.22058 0.22067 0.22093 Eigenvalues --- 0.22113 0.22619 0.22977 0.23321 0.23535 Eigenvalues --- 0.23621 0.23750 0.23854 0.24203 0.24462 Eigenvalues --- 0.25308 0.26853 0.27215 0.28159 0.29003 Eigenvalues --- 0.32159 0.33686 0.33956 0.34051 0.34239 Eigenvalues --- 0.34301 0.34516 0.34716 0.34844 0.35011 Eigenvalues --- 0.35042 0.35074 0.35095 0.35126 0.35183 Eigenvalues --- 0.35188 0.35243 0.35266 0.35268 0.35278 Eigenvalues --- 0.35288 0.35352 0.35431 0.35465 0.35476 Eigenvalues --- 0.35513 0.35857 0.35928 0.36080 0.36282 Eigenvalues --- 0.36518 0.37015 0.40391 0.41071 0.41470 Eigenvalues --- 0.41663 0.41752 0.41864 0.41928 0.42029 Eigenvalues --- 0.42252 0.42356 0.42997 0.44814 0.45008 Eigenvalues --- 0.45169 0.45314 0.45537 0.45675 0.45740 Eigenvalues --- 0.45786 0.45925 0.46111 0.46183 0.46281 Eigenvalues --- 0.46327 0.46353 0.46379 0.46546 0.46621 Eigenvalues --- 0.46807 0.46929 0.50446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.35082320D-06. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25383 0.65630 0.00000 0.00000 0.00000 En-DIIS coefs: 0.08987 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00992431 RMS(Int)= 0.00002495 Iteration 2 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52483 -0.00001 -0.00001 0.00008 0.00008 3.52491 R2 4.32229 0.00002 -0.00037 0.00057 0.00020 4.32250 R3 3.45365 -0.00003 0.00026 -0.00084 -0.00058 3.45307 R4 3.45175 -0.00002 0.00029 -0.00055 -0.00026 3.45149 R5 2.06876 -0.00001 0.00001 -0.00007 -0.00006 2.06871 R6 2.06814 0.00000 -0.00003 0.00001 -0.00002 2.06812 R7 2.90434 -0.00000 0.00001 -0.00009 -0.00009 2.90425 R8 2.07086 -0.00000 -0.00001 0.00003 0.00002 2.07088 R9 2.07165 -0.00002 -0.00001 0.00009 0.00008 2.07173 R10 2.90442 -0.00001 0.00000 -0.00003 -0.00002 2.90439 R11 2.06762 -0.00001 -0.00002 0.00001 -0.00001 2.06761 R12 2.06812 0.00001 -0.00003 0.00008 0.00005 2.06817 R13 3.51333 0.00002 0.00010 -0.00051 -0.00041 3.51293 R14 4.53115 -0.00005 0.00012 -0.00022 -0.00010 4.53105 R15 3.45242 -0.00001 0.00001 0.00021 0.00022 3.45264 R16 3.46205 0.00001 0.00007 -0.00013 -0.00005 3.46199 R17 3.86262 0.00006 -0.00018 0.00060 0.00041 3.86304 R18 4.73989 -0.00002 0.00023 -0.00018 0.00005 4.73994 R19 2.64683 -0.00004 0.00013 -0.00029 -0.00015 2.64668 R20 2.64949 0.00003 -0.00015 0.00043 0.00027 2.64976 R21 2.63588 0.00002 -0.00006 0.00015 0.00009 2.63598 R22 2.05031 -0.00001 -0.00001 0.00002 0.00001 2.05032 R23 2.63422 -0.00001 0.00007 -0.00015 -0.00008 2.63414 R24 2.05424 -0.00000 -0.00000 -0.00001 -0.00001 2.05423 R25 2.63811 -0.00002 0.00007 -0.00016 -0.00009 2.63801 R26 2.05196 -0.00000 0.00001 -0.00004 -0.00003 2.05193 R27 2.63843 0.00002 -0.00009 0.00020 0.00011 2.63854 R28 2.05157 0.00000 -0.00000 0.00002 0.00001 2.05159 R29 2.05186 0.00000 -0.00000 0.00000 0.00000 2.05186 R30 2.64992 0.00001 -0.00001 0.00007 0.00005 2.64997 R31 2.65248 -0.00001 0.00002 -0.00017 -0.00015 2.65233 R32 2.63567 -0.00000 0.00003 -0.00009 -0.00006 2.63561 R33 2.04982 0.00000 0.00002 -0.00001 0.00001 2.04983 R34 2.63220 -0.00001 0.00001 -0.00004 -0.00003 2.63217 R35 2.04768 -0.00000 0.00004 -0.00009 -0.00005 2.04762 R36 2.63662 -0.00000 -0.00000 0.00002 0.00002 2.63663 R37 2.05188 0.00000 -0.00000 0.00000 -0.00000 2.05188 R38 2.63744 -0.00000 0.00000 -0.00003 -0.00003 2.63741 R39 2.05097 -0.00000 -0.00000 0.00000 0.00000 2.05097 R40 2.05186 0.00000 -0.00000 0.00001 0.00001 2.05187 R41 2.64953 -0.00001 0.00002 -0.00013 -0.00012 2.64942 R42 2.65499 0.00000 -0.00003 0.00010 0.00007 2.65505 R43 2.63673 0.00001 -0.00003 0.00014 0.00010 2.63684 R44 2.04962 -0.00000 0.00003 0.00001 0.00004 2.04965 R45 2.63211 -0.00001 0.00004 -0.00014 -0.00010 2.63201 R46 2.04622 0.00003 -0.00002 0.00010 0.00007 2.04629 R47 2.63536 -0.00000 0.00003 -0.00010 -0.00006 2.63530 R48 2.05214 0.00000 -0.00001 0.00002 0.00001 2.05215 R49 2.63815 0.00001 -0.00004 0.00015 0.00011 2.63826 R50 2.05160 0.00000 -0.00000 0.00002 0.00001 2.05161 R51 2.05199 0.00000 -0.00001 0.00002 0.00002 2.05201 R52 2.65013 -0.00000 0.00005 -0.00000 0.00004 2.65017 R53 2.64729 -0.00001 -0.00004 -0.00014 -0.00018 2.64711 R54 2.63302 0.00001 -0.00001 -0.00010 -0.00011 2.63291 R55 2.05211 -0.00001 -0.00001 0.00008 0.00007 2.05218 R56 2.63694 -0.00000 0.00003 0.00004 0.00007 2.63701 R57 2.05139 -0.00002 -0.00004 -0.00013 -0.00016 2.05123 R58 2.64054 -0.00000 -0.00002 0.00012 0.00010 2.64064 R59 2.05219 -0.00000 0.00001 -0.00002 -0.00001 2.05218 R60 2.63581 -0.00001 -0.00002 -0.00008 -0.00010 2.63571 R61 2.05172 -0.00000 0.00000 -0.00002 -0.00002 2.05171 R62 2.05215 -0.00000 0.00000 0.00001 0.00001 2.05216 R63 2.64129 -0.00001 0.00014 -0.00024 -0.00011 2.64118 R64 2.64584 0.00002 -0.00004 0.00005 0.00002 2.64586 R65 2.64532 0.00002 -0.00009 0.00026 0.00018 2.64549 R66 2.04914 0.00000 0.00003 0.00006 0.00009 2.04923 R67 2.63763 -0.00001 0.00001 -0.00004 -0.00003 2.63760 R68 2.05193 0.00000 -0.00001 0.00005 0.00003 2.05196 R69 2.63667 -0.00000 0.00001 -0.00006 -0.00005 2.63662 R70 2.05455 0.00001 -0.00001 0.00005 0.00004 2.05459 R71 2.63922 -0.00000 -0.00000 0.00004 0.00004 2.63925 R72 2.05416 -0.00000 0.00000 -0.00001 -0.00001 2.05416 R73 2.05299 0.00000 -0.00001 0.00005 0.00004 2.05303 A1 2.04945 -0.00000 -0.00032 0.00055 0.00024 2.04969 A2 1.75459 -0.00001 -0.00007 0.00093 0.00086 1.75544 A3 1.80851 0.00002 -0.00015 -0.00004 -0.00019 1.80832 A4 1.97148 0.00000 0.00048 -0.00122 -0.00075 1.97073 A5 2.00590 -0.00003 0.00046 -0.00116 -0.00069 2.00521 A6 1.84510 0.00003 -0.00053 0.00135 0.00081 1.84591 A7 1.84156 0.00000 0.00025 0.00004 0.00030 1.84186 A8 1.86453 0.00001 0.00000 0.00014 0.00015 1.86468 A9 2.04501 0.00000 -0.00060 0.00067 0.00006 2.04508 A10 1.85988 0.00000 -0.00006 0.00012 0.00006 1.85994 A11 1.90680 -0.00001 0.00015 -0.00038 -0.00023 1.90657 A12 1.93560 -0.00001 0.00029 -0.00059 -0.00030 1.93530 A13 1.88083 -0.00001 0.00033 -0.00060 -0.00027 1.88056 A14 1.94226 0.00001 -0.00019 0.00024 0.00005 1.94231 A15 1.97652 -0.00002 -0.00032 0.00024 -0.00008 1.97644 A16 1.85062 -0.00000 0.00016 -0.00022 -0.00006 1.85055 A17 1.89082 0.00002 0.00015 -0.00008 0.00008 1.89090 A18 1.91736 0.00001 -0.00007 0.00035 0.00028 1.91763 A19 1.93201 0.00001 0.00014 -0.00015 -0.00001 1.93200 A20 1.90571 -0.00002 -0.00002 -0.00015 -0.00017 1.90554 A21 1.95752 0.00002 -0.00035 0.00027 -0.00008 1.95743 A22 1.87536 0.00000 0.00001 -0.00024 -0.00023 1.87513 A23 1.88766 -0.00002 -0.00010 0.00020 0.00010 1.88777 A24 1.90357 0.00001 0.00034 0.00006 0.00039 1.90396 A25 2.03223 -0.00001 0.00000 -0.00051 -0.00050 2.03173 A26 1.80952 0.00005 -0.00023 0.00056 0.00033 1.80985 A27 1.74938 0.00001 -0.00023 0.00072 0.00049 1.74987 A28 2.12053 -0.00006 -0.00041 -0.00089 -0.00130 2.11923 A29 1.88595 0.00003 0.00091 0.00122 0.00213 1.88809 A30 1.82080 -0.00000 -0.00002 -0.00087 -0.00089 1.81991 A31 1.68799 0.00001 0.00025 -0.00009 0.00016 1.68815 A32 1.49458 -0.00002 -0.00018 0.00015 -0.00004 1.49454 A33 3.02945 0.00004 0.00032 -0.00097 -0.00065 3.02880 A34 3.01062 0.00004 0.00120 0.00146 0.00267 3.01329 A35 1.55960 -0.00004 -0.00107 0.00097 -0.00009 1.55950 A36 1.53730 0.00006 0.00086 -0.00103 -0.00017 1.53713 A37 2.13709 0.00006 -0.00046 0.00103 0.00057 2.13766 A38 2.05786 -0.00005 0.00038 -0.00079 -0.00041 2.05745 A39 2.08607 -0.00001 0.00005 -0.00016 -0.00011 2.08596 A40 2.09554 0.00001 -0.00007 0.00022 0.00016 2.09570 A41 2.09390 -0.00000 -0.00003 0.00009 0.00006 2.09396 A42 2.09363 -0.00001 0.00010 -0.00031 -0.00022 2.09342 A43 2.09911 -0.00000 0.00001 -0.00006 -0.00004 2.09907 A44 2.08035 -0.00002 0.00005 -0.00011 -0.00007 2.08029 A45 2.10353 0.00002 -0.00006 0.00016 0.00011 2.10364 A46 2.09751 -0.00000 0.00000 -0.00005 -0.00005 2.09746 A47 2.08980 -0.00000 0.00006 -0.00013 -0.00007 2.08974 A48 2.09587 0.00000 -0.00006 0.00018 0.00012 2.09599 A49 2.09400 0.00000 -0.00004 0.00012 0.00009 2.09409 A50 2.09059 0.00000 0.00003 -0.00006 -0.00003 2.09056 A51 2.09850 -0.00000 0.00001 -0.00007 -0.00006 2.09844 A52 2.09410 -0.00000 0.00004 -0.00008 -0.00004 2.09406 A53 2.09431 0.00000 -0.00002 0.00009 0.00007 2.09438 A54 2.09476 0.00000 -0.00002 -0.00001 -0.00003 2.09474 A55 2.10342 -0.00003 0.00033 -0.00108 -0.00075 2.10266 A56 2.09625 0.00004 -0.00030 0.00101 0.00072 2.09697 A57 2.08041 -0.00000 0.00002 -0.00003 -0.00001 2.08039 A58 2.10178 0.00000 -0.00003 0.00007 0.00005 2.10182 A59 2.10352 -0.00001 0.00010 -0.00030 -0.00020 2.10332 A60 2.07787 0.00001 -0.00007 0.00022 0.00015 2.07802 A61 2.09668 0.00000 -0.00000 0.00000 -0.00000 2.09668 A62 2.09816 0.00000 -0.00003 -0.00003 -0.00006 2.09810 A63 2.08825 -0.00001 0.00004 0.00000 0.00004 2.08829 A64 2.09555 -0.00000 0.00001 -0.00007 -0.00006 2.09549 A65 2.08889 0.00000 0.00000 0.00005 0.00006 2.08894 A66 2.09875 -0.00000 -0.00001 0.00001 0.00000 2.09875 A67 2.10138 0.00000 -0.00001 0.00004 0.00003 2.10141 A68 2.08122 -0.00000 0.00002 -0.00004 -0.00001 2.08121 A69 2.10043 -0.00000 -0.00001 -0.00001 -0.00002 2.10041 A70 2.09045 -0.00000 0.00001 -0.00001 -0.00000 2.09045 A71 2.09568 0.00000 0.00000 -0.00001 -0.00000 2.09567 A72 2.09704 0.00000 -0.00001 0.00002 0.00001 2.09705 A73 2.12761 0.00008 -0.00023 0.00099 0.00075 2.12836 A74 2.07581 -0.00009 0.00025 -0.00104 -0.00078 2.07502 A75 2.07844 0.00001 -0.00001 0.00007 0.00006 2.07849 A76 2.10262 -0.00001 0.00002 -0.00006 -0.00004 2.10258 A77 2.10610 0.00002 -0.00008 0.00030 0.00022 2.10632 A78 2.07446 -0.00001 0.00005 -0.00023 -0.00018 2.07428 A79 2.09758 0.00000 -0.00000 -0.00003 -0.00003 2.09755 A80 2.08870 -0.00001 -0.00001 -0.00005 -0.00006 2.08864 A81 2.09672 0.00001 0.00001 0.00006 0.00007 2.09680 A82 2.09637 0.00000 -0.00001 0.00004 0.00003 2.09640 A83 2.08818 -0.00000 0.00003 -0.00012 -0.00009 2.08809 A84 2.09863 0.00000 -0.00002 0.00008 0.00006 2.09869 A85 2.10163 -0.00000 0.00001 0.00002 0.00003 2.10166 A86 2.08464 0.00000 -0.00002 0.00001 -0.00001 2.08463 A87 2.09689 0.00000 0.00002 -0.00003 -0.00002 2.09687 A88 2.08966 -0.00000 -0.00000 -0.00003 -0.00004 2.08962 A89 2.09604 0.00000 -0.00002 0.00009 0.00006 2.09611 A90 2.09748 -0.00000 0.00003 -0.00006 -0.00003 2.09745 A91 2.12059 0.00004 -0.00036 -0.00039 -0.00075 2.11984 A92 2.07765 -0.00003 0.00038 0.00027 0.00065 2.07830 A93 2.08360 -0.00001 -0.00005 0.00025 0.00019 2.08379 A94 2.09888 -0.00000 0.00006 -0.00012 -0.00006 2.09882 A95 2.09100 0.00000 0.00003 -0.00012 -0.00009 2.09091 A96 2.09314 0.00000 -0.00009 0.00024 0.00015 2.09329 A97 2.09900 0.00002 -0.00001 -0.00013 -0.00013 2.09887 A98 2.08211 -0.00002 0.00011 -0.00026 -0.00015 2.08196 A99 2.10191 0.00001 -0.00010 0.00037 0.00027 2.10217 A100 2.09552 0.00001 -0.00002 -0.00008 -0.00010 2.09542 A101 2.09159 -0.00000 0.00000 0.00014 0.00015 2.09173 A102 2.09607 -0.00000 0.00002 -0.00007 -0.00005 2.09602 A103 2.09534 -0.00001 0.00005 -0.00006 -0.00002 2.09533 A104 2.08955 0.00000 0.00003 -0.00006 -0.00003 2.08952 A105 2.09822 0.00000 -0.00008 0.00012 0.00004 2.09827 A106 2.09398 -0.00000 -0.00003 0.00014 0.00011 2.09410 A107 2.09370 0.00000 0.00005 -0.00017 -0.00012 2.09358 A108 2.09548 0.00000 -0.00003 0.00003 0.00001 2.09548 A109 2.15773 0.00006 -0.00094 0.00093 -0.00001 2.15772 A110 2.05287 -0.00004 0.00098 -0.00098 -0.00001 2.05286 A111 2.07252 -0.00001 -0.00004 0.00005 0.00001 2.07254 A112 2.10462 0.00000 0.00006 -0.00012 -0.00006 2.10456 A113 2.10211 0.00001 -0.00009 0.00032 0.00024 2.10234 A114 2.07633 -0.00001 0.00002 -0.00019 -0.00017 2.07616 A115 2.10785 0.00001 -0.00003 0.00012 0.00009 2.10794 A116 2.09435 0.00001 -0.00001 0.00009 0.00007 2.09442 A117 2.08096 -0.00002 0.00004 -0.00021 -0.00017 2.08079 A118 2.09934 0.00000 -0.00003 0.00005 0.00003 2.09937 A119 2.08759 -0.00001 0.00002 -0.00005 -0.00002 2.08756 A120 2.09626 0.00000 0.00001 -0.00001 -0.00000 2.09626 A121 2.09792 -0.00000 0.00006 -0.00014 -0.00008 2.09784 A122 2.08911 0.00000 -0.00006 0.00014 0.00008 2.08919 A123 2.09615 -0.00000 -0.00000 -0.00000 -0.00000 2.09614 A124 2.08378 -0.00000 -0.00001 0.00004 0.00002 2.08381 A125 2.09938 0.00000 -0.00003 0.00004 0.00001 2.09939 A126 2.09998 0.00000 0.00004 -0.00007 -0.00003 2.09995 D1 1.58233 0.00001 0.00032 0.00477 0.00509 1.58741 D2 -2.72611 0.00002 0.00037 0.00499 0.00535 -2.72076 D3 -0.54367 0.00002 0.00032 0.00480 0.00512 -0.53855 D4 -0.56297 0.00001 -0.00005 0.00531 0.00526 -0.55771 D5 1.41178 0.00002 -0.00000 0.00553 0.00553 1.41730 D6 -2.68896 0.00003 -0.00005 0.00534 0.00529 -2.68367 D7 -2.46851 -0.00002 0.00058 0.00359 0.00417 -2.46433 D8 -0.49376 -0.00001 0.00063 0.00380 0.00444 -0.48933 D9 1.68868 -0.00001 0.00058 0.00362 0.00420 1.69289 D10 0.02096 -0.00003 -0.00204 -0.00290 -0.00494 0.01602 D11 3.03757 0.00001 -0.00075 -0.00133 -0.00208 3.03549 D12 2.82843 0.00002 -0.01530 -0.00422 -0.01952 2.80891 D13 2.05116 -0.00004 -0.00200 -0.00221 -0.00421 2.04695 D14 -1.21542 -0.00001 -0.00070 -0.00064 -0.00135 -1.21677 D15 -1.42456 0.00001 -0.01526 -0.00353 -0.01879 -1.44334 D16 -2.11287 -0.00003 -0.00197 -0.00227 -0.00425 -2.11712 D17 0.90374 0.00001 -0.00068 -0.00071 -0.00139 0.90235 D18 0.69461 0.00002 -0.01523 -0.00360 -0.01883 0.67578 D19 -1.36304 -0.00002 0.00139 -0.00244 -0.00105 -1.36409 D20 1.70743 -0.00002 0.00086 -0.00111 -0.00025 1.70719 D21 2.72137 -0.00001 0.00156 -0.00306 -0.00150 2.71986 D22 -0.49134 -0.00001 0.00104 -0.00173 -0.00070 -0.49204 D23 0.51363 0.00001 0.00105 -0.00177 -0.00072 0.51291 D24 -2.69908 0.00001 0.00052 -0.00044 0.00008 -2.69900 D25 -0.58480 0.00000 0.00056 -0.00214 -0.00158 -0.58637 D26 2.64214 0.00001 -0.00012 -0.00078 -0.00091 2.64123 D27 1.67431 -0.00000 0.00035 -0.00225 -0.00190 1.67240 D28 -1.38194 0.00000 -0.00033 -0.00090 -0.00123 -1.38317 D29 -2.42227 -0.00000 0.00087 -0.00358 -0.00271 -2.42498 D30 0.80466 0.00001 0.00019 -0.00223 -0.00204 0.80263 D31 -2.85946 -0.00001 0.00213 -0.00372 -0.00159 -2.86105 D32 -0.83748 -0.00001 0.00241 -0.00421 -0.00179 -0.83927 D33 1.33262 -0.00001 0.00192 -0.00337 -0.00145 1.33117 D34 1.33196 -0.00000 0.00210 -0.00394 -0.00184 1.33012 D35 -2.92924 -0.00000 0.00238 -0.00443 -0.00205 -2.93129 D36 -0.75914 -0.00000 0.00189 -0.00359 -0.00170 -0.76084 D37 -0.71301 0.00000 0.00191 -0.00351 -0.00160 -0.71461 D38 1.30897 0.00000 0.00219 -0.00399 -0.00180 1.30717 D39 -2.80411 0.00000 0.00170 -0.00315 -0.00146 -2.80557 D40 2.76356 -0.00001 -0.00039 -0.00135 -0.00174 2.76181 D41 0.70244 -0.00001 -0.00047 -0.00087 -0.00135 0.70109 D42 -1.40958 -0.00002 -0.00066 -0.00102 -0.00168 -1.41126 D43 0.67817 -0.00000 -0.00070 -0.00070 -0.00141 0.67677 D44 -1.38294 0.00000 -0.00079 -0.00022 -0.00101 -1.38395 D45 2.78822 -0.00000 -0.00097 -0.00037 -0.00134 2.78688 D46 -1.33604 -0.00001 -0.00094 -0.00058 -0.00152 -1.33757 D47 2.88603 -0.00000 -0.00102 -0.00011 -0.00113 2.88490 D48 0.77401 -0.00001 -0.00121 -0.00025 -0.00146 0.77255 D49 0.72318 0.00001 -0.00232 0.00203 -0.00029 0.72289 D50 3.09998 -0.00003 -0.00311 0.00087 -0.00224 3.09774 D51 -1.30491 -0.00002 -0.00327 0.00032 -0.00294 -1.30786 D52 2.85863 0.00002 -0.00243 0.00215 -0.00028 2.85834 D53 -1.04776 -0.00002 -0.00323 0.00099 -0.00224 -1.04999 D54 0.83054 -0.00001 -0.00338 0.00044 -0.00294 0.82760 D55 -1.39008 0.00002 -0.00229 0.00201 -0.00029 -1.39037 D56 0.98672 -0.00002 -0.00309 0.00085 -0.00224 0.98448 D57 2.86501 -0.00001 -0.00324 0.00030 -0.00295 2.86207 D58 -0.10867 0.00002 0.00293 0.00006 0.00298 -0.10568 D59 -1.99125 0.00000 -0.00083 -0.00415 -0.00497 -1.99622 D60 3.06964 0.00001 0.00422 0.00051 0.00474 3.07438 D61 -2.34108 0.00002 0.00374 0.00073 0.00447 -2.33661 D62 2.05952 -0.00000 -0.00001 -0.00347 -0.00349 2.05603 D63 0.83723 -0.00000 0.00503 0.00119 0.00622 0.84345 D64 1.84198 0.00004 0.00326 0.00148 0.00474 1.84671 D65 -0.04061 0.00002 -0.00050 -0.00272 -0.00322 -0.04383 D66 -1.26291 0.00002 0.00455 0.00194 0.00650 -1.25641 D67 -0.53472 0.00004 -0.00166 0.00611 0.00445 -0.53027 D68 2.66280 0.00005 -0.00176 0.00567 0.00391 2.66671 D69 1.79278 0.00002 -0.00227 0.00515 0.00288 1.79565 D70 -1.29288 0.00004 -0.00237 0.00470 0.00233 -1.29055 D71 -2.35906 0.00001 -0.00134 0.00543 0.00410 -2.35496 D72 0.83847 0.00003 -0.00143 0.00499 0.00356 0.84202 D73 -1.20923 0.00000 -0.00018 0.00969 0.00952 -1.19971 D74 1.87633 0.00001 -0.00081 0.01232 0.01150 1.88783 D75 2.93899 0.00000 -0.00045 0.00939 0.00894 2.94793 D76 -0.25864 0.00001 -0.00109 0.01202 0.01093 -0.24772 D77 0.66007 0.00006 -0.00050 0.01029 0.00979 0.66986 D78 -2.53756 0.00007 -0.00114 0.01291 0.01178 -2.52579 D79 1.39249 0.00001 0.00044 0.00009 0.00053 1.39302 D80 -1.73632 0.00001 0.00059 0.00019 0.00078 -1.73554 D81 -2.99603 0.00003 0.00409 0.00413 0.00822 -2.98781 D82 0.15835 0.00003 0.00424 0.00423 0.00847 0.16682 D83 -1.77235 0.00002 -0.00109 -0.00043 -0.00152 -1.77388 D84 1.38202 0.00002 -0.00094 -0.00032 -0.00127 1.38075 D85 3.07626 0.00000 -0.00050 0.00111 0.00061 3.07687 D86 -0.08168 0.00000 -0.00057 0.00126 0.00069 -0.08099 D87 0.00690 0.00000 0.00002 -0.00021 -0.00020 0.00670 D88 3.13214 0.00000 -0.00005 -0.00007 -0.00012 3.13202 D89 -3.07309 -0.00000 0.00036 -0.00080 -0.00044 -3.07353 D90 0.08897 0.00000 0.00007 -0.00029 -0.00022 0.08875 D91 -0.00047 0.00000 -0.00016 0.00054 0.00037 -0.00010 D92 -3.12159 0.00000 -0.00046 0.00105 0.00059 -3.12100 D93 -0.00712 -0.00000 0.00007 -0.00009 -0.00002 -0.00714 D94 3.13256 -0.00000 0.00010 -0.00009 0.00001 3.13257 D95 -3.13237 -0.00000 0.00014 -0.00024 -0.00010 -3.13246 D96 0.00731 -0.00000 0.00017 -0.00024 -0.00007 0.00725 D97 -0.00575 -0.00000 0.00023 -0.00056 -0.00034 -0.00609 D98 -3.13307 0.00000 0.00003 -0.00013 -0.00010 -3.13317 D99 3.11510 -0.00001 0.00052 -0.00109 -0.00056 3.11453 D100 -0.01222 -0.00000 0.00033 -0.00066 -0.00033 -0.01255 D101 0.00087 -0.00000 -0.00001 0.00006 0.00006 0.00093 D102 3.13727 0.00000 0.00002 0.00001 0.00003 3.13730 D103 -3.13880 -0.00000 -0.00004 0.00007 0.00003 -3.13877 D104 -0.00241 -0.00000 -0.00001 0.00001 -0.00000 -0.00241 D105 0.00556 0.00000 -0.00014 0.00026 0.00012 0.00568 D106 -3.13083 0.00000 -0.00017 0.00032 0.00015 -3.13069 D107 3.13281 -0.00000 0.00005 -0.00017 -0.00012 3.13270 D108 -0.00358 -0.00000 0.00003 -0.00012 -0.00009 -0.00367 D109 -3.06752 0.00001 -0.00086 0.00162 0.00076 -3.06675 D110 0.06709 0.00000 -0.00082 0.00123 0.00041 0.06750 D111 -0.01050 0.00000 -0.00020 0.00033 0.00014 -0.01037 D112 3.12411 -0.00000 -0.00016 -0.00006 -0.00022 3.12389 D113 3.07516 -0.00001 0.00094 -0.00173 -0.00079 3.07437 D114 -0.05171 0.00000 0.00037 0.00000 0.00037 -0.05134 D115 0.01778 -0.00000 0.00025 -0.00034 -0.00009 0.01770 D116 -3.10908 0.00001 -0.00032 0.00139 0.00107 -3.10801 D117 -0.00104 -0.00000 -0.00001 -0.00012 -0.00014 -0.00118 D118 -3.14152 -0.00000 0.00009 -0.00027 -0.00017 3.14149 D119 -3.13575 0.00000 -0.00005 0.00026 0.00021 -3.13554 D120 0.00695 0.00000 0.00006 0.00012 0.00018 0.00713 D121 -0.01362 0.00000 -0.00011 0.00014 0.00004 -0.01358 D122 -3.13648 0.00000 -0.00009 0.00023 0.00014 -3.13634 D123 3.11333 -0.00001 0.00046 -0.00158 -0.00111 3.11221 D124 -0.00953 -0.00001 0.00047 -0.00149 -0.00101 -0.01055 D125 0.00539 -0.00000 0.00016 -0.00008 0.00009 0.00548 D126 3.14100 -0.00000 0.00014 -0.00024 -0.00010 3.14090 D127 -3.13732 0.00000 0.00006 0.00007 0.00013 -3.13719 D128 -0.00172 -0.00000 0.00003 -0.00009 -0.00006 -0.00178 D129 0.00194 -0.00000 -0.00010 0.00006 -0.00004 0.00190 D130 -3.13366 0.00000 -0.00008 0.00023 0.00015 -3.13351 D131 3.12459 -0.00000 -0.00011 -0.00003 -0.00014 3.12445 D132 -0.01101 -0.00000 -0.00009 0.00014 0.00005 -0.01096 D133 -3.09670 0.00001 -0.00029 -0.00016 -0.00045 -3.09715 D134 0.04618 0.00001 -0.00020 0.00005 -0.00015 0.04603 D135 -0.01112 -0.00001 -0.00018 0.00025 0.00007 -0.01105 D136 3.13176 -0.00001 -0.00009 0.00046 0.00037 3.13213 D137 3.09996 -0.00000 0.00019 0.00015 0.00034 3.10030 D138 -0.02102 0.00001 0.00008 0.00128 0.00135 -0.01966 D139 0.01270 0.00001 0.00010 -0.00031 -0.00021 0.01249 D140 -3.10828 0.00002 -0.00001 0.00081 0.00080 -3.10747 D141 0.00251 0.00001 0.00011 -0.00003 0.00007 0.00259 D142 -3.13672 0.00001 0.00009 0.00002 0.00011 -3.13661 D143 -3.14035 -0.00000 0.00002 -0.00024 -0.00022 -3.14057 D144 0.00361 -0.00000 0.00000 -0.00019 -0.00019 0.00343 D145 -0.00573 -0.00000 0.00005 0.00016 0.00021 -0.00551 D146 -3.14014 -0.00000 -0.00006 0.00016 0.00010 -3.14004 D147 3.11516 -0.00001 0.00016 -0.00097 -0.00080 3.11435 D148 -0.01925 -0.00001 0.00005 -0.00097 -0.00092 -0.02017 D149 0.00463 0.00000 0.00004 -0.00011 -0.00007 0.00455 D150 -3.14072 -0.00000 0.00001 -0.00004 -0.00003 -3.14075 D151 -3.13934 0.00000 0.00006 -0.00017 -0.00011 -3.13945 D152 -0.00151 -0.00000 0.00004 -0.00010 -0.00007 -0.00157 D153 -0.00302 -0.00001 -0.00012 0.00005 -0.00007 -0.00309 D154 -3.14085 -0.00000 -0.00009 -0.00002 -0.00012 -3.14097 D155 3.13134 -0.00001 -0.00001 0.00006 0.00005 3.13139 D156 -0.00649 -0.00000 0.00002 -0.00001 0.00000 -0.00649 D157 3.08345 -0.00000 -0.00038 0.00152 0.00114 3.08459 D158 -0.07768 0.00000 -0.00055 0.00154 0.00100 -0.07668 D159 -0.00192 -0.00001 0.00025 -0.00111 -0.00087 -0.00279 D160 3.12014 -0.00001 0.00008 -0.00109 -0.00101 3.11913 D161 -3.07906 -0.00000 0.00037 -0.00161 -0.00124 -3.08030 D162 0.08203 0.00001 0.00037 -0.00068 -0.00031 0.08172 D163 0.00770 0.00001 -0.00027 0.00094 0.00067 0.00837 D164 -3.11439 0.00002 -0.00026 0.00187 0.00161 -3.11279 D165 -0.00416 0.00000 -0.00009 0.00052 0.00043 -0.00373 D166 3.13320 0.00000 -0.00003 0.00011 0.00008 3.13328 D167 -3.12619 0.00000 0.00008 0.00050 0.00058 -3.12561 D168 0.01116 -0.00000 0.00014 0.00009 0.00023 0.01139 D169 -0.00741 -0.00000 0.00013 -0.00017 -0.00004 -0.00744 D170 -3.13612 0.00000 0.00019 -0.00019 0.00000 -3.13612 D171 3.11447 -0.00002 0.00012 -0.00111 -0.00099 3.11348 D172 -0.01424 -0.00001 0.00018 -0.00113 -0.00095 -0.01520 D173 0.00450 0.00000 -0.00005 0.00026 0.00021 0.00470 D174 3.13841 -0.00000 0.00008 -0.00021 -0.00013 3.13828 D175 -3.13285 0.00001 -0.00012 0.00068 0.00056 -3.13229 D176 0.00107 -0.00000 0.00002 0.00020 0.00022 0.00129 D177 0.00128 -0.00001 0.00003 -0.00044 -0.00041 0.00087 D178 -3.13263 0.00000 -0.00011 0.00004 -0.00007 -3.13270 D179 3.12992 -0.00001 -0.00002 -0.00042 -0.00044 3.12948 D180 -0.00398 -0.00000 -0.00016 0.00006 -0.00010 -0.00409 D181 -3.10396 -0.00001 0.00000 -0.00057 -0.00057 -3.10452 D182 0.02056 0.00001 -0.00040 0.00016 -0.00024 0.02031 D183 0.02472 -0.00001 -0.00014 -0.00069 -0.00083 0.02389 D184 -3.13396 0.00000 -0.00055 0.00004 -0.00050 -3.13446 D185 3.10876 0.00000 0.00013 0.00005 0.00017 3.10893 D186 -0.02559 0.00001 0.00024 0.00051 0.00075 -0.02484 D187 -0.02069 0.00000 0.00028 0.00014 0.00042 -0.02028 D188 3.12814 0.00002 0.00039 0.00061 0.00099 3.12914 D189 -0.00806 0.00001 -0.00015 0.00088 0.00073 -0.00734 D190 3.13293 0.00001 -0.00022 0.00075 0.00053 3.13346 D191 -3.13282 -0.00000 0.00025 0.00016 0.00040 -3.13242 D192 0.00817 -0.00000 0.00018 0.00003 0.00021 0.00838 D193 -0.00009 0.00000 -0.00012 0.00022 0.00010 0.00001 D194 -3.13681 0.00000 -0.00019 0.00045 0.00026 -3.13655 D195 3.13431 -0.00001 -0.00023 -0.00025 -0.00048 3.13383 D196 -0.00241 -0.00001 -0.00030 -0.00001 -0.00032 -0.00272 D197 -0.01300 -0.00000 0.00031 -0.00051 -0.00020 -0.01321 D198 3.13832 -0.00000 0.00012 -0.00051 -0.00040 3.13792 D199 3.12919 -0.00000 0.00038 -0.00038 -0.00001 3.12918 D200 -0.00267 -0.00000 0.00018 -0.00039 -0.00020 -0.00287 D201 0.01704 -0.00000 -0.00017 -0.00003 -0.00020 0.01683 D202 -3.13429 -0.00000 0.00002 -0.00003 -0.00001 -3.13430 D203 -3.12945 -0.00000 -0.00010 -0.00026 -0.00037 -3.12982 D204 0.00241 -0.00000 0.00009 -0.00026 -0.00017 0.00224 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.056794 0.001800 NO RMS Displacement 0.009926 0.001200 NO Predicted change in Energy=-2.160838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.469481 -0.217108 -1.145732 2 6 0 -0.784147 -0.227095 -2.880541 3 1 0 -0.681131 -1.283388 -3.148927 4 1 0 -1.561545 0.185726 -3.530885 5 6 0 0.557539 0.486696 -3.109297 6 1 0 0.673332 0.642669 -4.187804 7 1 0 0.559205 1.485403 -2.657100 8 6 0 1.766128 -0.317418 -2.604425 9 1 0 2.683177 0.007604 -3.104933 10 1 0 1.619350 -1.375301 -2.843409 11 15 0 2.011659 -0.136803 -0.770623 12 46 0 0.031197 -0.183119 0.580205 13 6 0 -2.483640 -1.736806 -1.176901 14 6 0 -3.745342 -1.786702 -1.782868 15 6 0 -1.927043 -2.907696 -0.642706 16 6 0 -4.443565 -2.992652 -1.845410 17 1 0 -4.186924 -0.883456 -2.190715 18 6 0 -2.623933 -4.112818 -0.713833 19 1 0 -0.956034 -2.859185 -0.156424 20 6 0 -3.884645 -4.155532 -1.312428 21 1 0 -5.424987 -3.023291 -2.308987 22 1 0 -2.188958 -5.013026 -0.290674 23 1 0 -4.432379 -5.091889 -1.359110 24 6 0 -2.655852 1.171498 -1.160313 25 6 0 -2.408971 2.309628 -1.941443 26 6 0 -3.772454 1.153609 -0.310117 27 6 0 -3.269195 3.405942 -1.883930 28 1 0 -1.543218 2.352836 -2.593539 29 6 0 -4.633113 2.247770 -0.263160 30 1 0 -3.961460 0.295345 0.323723 31 6 0 -4.385027 3.375670 -1.046844 32 1 0 -3.066552 4.281085 -2.493885 33 1 0 -5.489459 2.220561 0.403075 34 1 0 -5.054486 4.229330 -1.001451 35 6 0 3.433064 -1.228224 -0.414885 36 6 0 3.688606 -2.382776 -1.168106 37 6 0 4.254545 -0.935627 0.686734 38 6 0 4.752259 -3.222853 -0.836559 39 1 0 3.065437 -2.638138 -2.018326 40 6 0 5.315847 -1.776972 1.011809 41 1 0 4.046339 -0.063601 1.294014 42 6 0 5.569629 -2.920463 0.252114 43 1 0 4.940780 -4.111189 -1.432051 44 1 0 5.942091 -1.540186 1.866457 45 1 0 6.397777 -3.573992 0.509411 46 6 0 2.712144 1.554532 -0.700197 47 6 0 3.991377 1.838289 -1.199992 48 6 0 1.925084 2.596818 -0.193845 49 6 0 4.472669 3.145788 -1.195512 50 1 0 4.615361 1.032390 -1.574813 51 6 0 2.406503 3.906586 -0.196452 52 1 0 0.946095 2.371466 0.217288 53 6 0 3.679236 4.181984 -0.696113 54 1 0 5.467254 3.356921 -1.577010 55 1 0 1.791165 4.707029 0.202834 56 1 0 4.057276 5.199998 -0.690604 57 6 0 -1.602836 0.027001 1.790439 58 6 0 -2.423374 -1.037172 2.174736 59 6 0 -1.915863 1.315324 2.240551 60 6 0 -3.553139 -0.814052 2.970764 61 1 0 -2.202873 -2.047247 1.847528 62 6 0 -3.039216 1.539976 3.037886 63 1 0 -1.285653 2.155182 1.963882 64 6 0 -3.869078 0.475980 3.398196 65 1 0 -4.184685 -1.652466 3.254145 66 1 0 -3.268446 2.548075 3.373724 67 1 0 -4.747722 0.649629 4.013121 68 35 0 1.463971 -0.054347 2.634950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142951 0.0683491 0.0636710 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.5363809195 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.3149697428 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24966 LenP2D= 76141. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003283 0.000320 0.000287 Ang= 0.38 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175038 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24966 LenP2D= 76141. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000047929 -0.000171126 0.000003775 2 6 0.000014017 0.000008312 0.000025080 3 1 0.000006429 -0.000001575 0.000004981 4 1 -0.000001758 -0.000003647 0.000005828 5 6 -0.000013518 0.000028231 -0.000014541 6 1 -0.000007860 -0.000002551 -0.000005736 7 1 0.000002560 -0.000011660 -0.000008672 8 6 0.000015475 0.000005355 0.000025812 9 1 0.000002889 -0.000006900 0.000000789 10 1 -0.000001473 -0.000008502 -0.000011540 11 15 -0.000050227 -0.000018896 -0.000061072 12 46 -0.000101088 0.000381502 -0.000023620 13 6 0.000008668 -0.000055870 0.000005685 14 6 0.000020264 0.000020615 0.000010712 15 6 0.000026020 0.000023394 0.000012736 16 6 -0.000011621 0.000004338 -0.000003137 17 1 -0.000000814 0.000004778 0.000002759 18 6 0.000001658 0.000000472 -0.000002717 19 1 -0.000001123 -0.000002069 -0.000009094 20 6 -0.000005083 0.000003116 0.000000765 21 1 0.000005026 0.000004657 0.000004440 22 1 0.000007156 0.000003787 0.000002431 23 1 0.000001125 0.000004432 0.000000543 24 6 -0.000012236 0.000029340 0.000012590 25 6 -0.000001901 0.000001311 -0.000004750 26 6 -0.000016354 -0.000004661 0.000001561 27 6 -0.000006524 0.000004224 0.000006506 28 1 -0.000008853 0.000014334 -0.000001012 29 6 0.000007621 0.000017542 0.000001099 30 1 0.000014962 -0.000008994 0.000008527 31 6 0.000005380 0.000000172 -0.000001279 32 1 -0.000005163 0.000001764 -0.000000204 33 1 -0.000005208 0.000006578 -0.000001056 34 1 -0.000003088 0.000003097 0.000004896 35 6 0.000036585 -0.000016876 0.000002386 36 6 -0.000003248 -0.000014076 0.000023034 37 6 0.000012609 -0.000023876 -0.000006906 38 6 0.000002225 -0.000004190 0.000003227 39 1 -0.000006454 -0.000004178 -0.000016021 40 6 -0.000005706 -0.000010368 0.000003883 41 1 0.000007028 0.000009320 -0.000001482 42 6 -0.000000960 0.000000893 -0.000008244 43 1 0.000000800 -0.000008086 -0.000006047 44 1 0.000004418 -0.000008510 -0.000000366 45 1 0.000007718 -0.000005684 -0.000002934 46 6 -0.000030698 -0.000024814 0.000009313 47 6 0.000005018 -0.000016688 0.000000978 48 6 -0.000008189 0.000007409 0.000002414 49 6 -0.000005160 -0.000002315 -0.000013579 50 1 0.000000344 0.000008637 -0.000001051 51 6 0.000023166 -0.000014081 -0.000001501 52 1 0.000012419 0.000004513 -0.000004404 53 6 -0.000028107 -0.000003397 0.000003270 54 1 -0.000005820 -0.000005981 0.000001966 55 1 -0.000004607 -0.000001696 -0.000002723 56 1 -0.000001501 -0.000003560 -0.000001757 57 6 -0.000028355 -0.000007703 -0.000003427 58 6 0.000024965 -0.000036681 -0.000024128 59 6 0.000018850 0.000016959 -0.000031862 60 6 -0.000006052 0.000007564 0.000027037 61 1 -0.000001310 0.000008936 0.000014808 62 6 0.000000595 -0.000006426 0.000021106 63 1 0.000000195 -0.000002759 0.000002784 64 6 0.000009129 0.000009315 -0.000014476 65 1 -0.000000614 0.000012690 0.000007151 66 1 -0.000002904 0.000002687 -0.000000852 67 1 -0.000004119 -0.000000149 0.000002588 68 35 0.000044452 -0.000141731 0.000022727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381502 RMS 0.000034684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055874 RMS 0.000010454 Search for a local minimum. Step number 43 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 DE= -4.51D-06 DEPred=-2.16D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 8.0882D-01 1.5365D-01 Trust test= 2.09D+00 RLast= 5.12D-02 DXMaxT set to 4.81D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00039 0.00153 0.00254 0.00377 0.00512 Eigenvalues --- 0.00597 0.00701 0.01062 0.01142 0.01367 Eigenvalues --- 0.01465 0.01646 0.01670 0.01778 0.01906 Eigenvalues --- 0.01952 0.01983 0.02034 0.02040 0.02055 Eigenvalues --- 0.02067 0.02074 0.02087 0.02090 0.02100 Eigenvalues --- 0.02103 0.02111 0.02115 0.02120 0.02123 Eigenvalues --- 0.02123 0.02130 0.02133 0.02136 0.02138 Eigenvalues --- 0.02141 0.02142 0.02144 0.02145 0.02149 Eigenvalues --- 0.02150 0.02155 0.02160 0.02163 0.02165 Eigenvalues --- 0.02180 0.02184 0.02187 0.02192 0.02212 Eigenvalues --- 0.02243 0.02272 0.02359 0.02424 0.02658 Eigenvalues --- 0.02779 0.02914 0.03695 0.04215 0.04417 Eigenvalues --- 0.04648 0.04815 0.05239 0.05827 0.06204 Eigenvalues --- 0.07083 0.07430 0.08203 0.08348 0.08556 Eigenvalues --- 0.08940 0.09305 0.09813 0.10414 0.10878 Eigenvalues --- 0.12387 0.12648 0.13945 0.14628 0.15137 Eigenvalues --- 0.15633 0.15731 0.15958 0.15967 0.15984 Eigenvalues --- 0.15991 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16014 0.16016 0.16030 0.16041 0.16055 Eigenvalues --- 0.16073 0.16115 0.16170 0.16202 0.16751 Eigenvalues --- 0.16841 0.17850 0.19348 0.20227 0.21443 Eigenvalues --- 0.21865 0.21983 0.21998 0.22005 0.22010 Eigenvalues --- 0.22017 0.22050 0.22055 0.22063 0.22080 Eigenvalues --- 0.22184 0.22713 0.23000 0.23346 0.23524 Eigenvalues --- 0.23603 0.23748 0.23842 0.24175 0.24456 Eigenvalues --- 0.25229 0.26977 0.27605 0.28146 0.29230 Eigenvalues --- 0.32001 0.33673 0.33960 0.34048 0.34241 Eigenvalues --- 0.34253 0.34517 0.34708 0.34842 0.35012 Eigenvalues --- 0.35042 0.35075 0.35095 0.35127 0.35185 Eigenvalues --- 0.35189 0.35243 0.35266 0.35268 0.35278 Eigenvalues --- 0.35289 0.35350 0.35432 0.35465 0.35476 Eigenvalues --- 0.35514 0.35888 0.35937 0.36085 0.36304 Eigenvalues --- 0.36426 0.37029 0.40377 0.41094 0.41481 Eigenvalues --- 0.41643 0.41768 0.41864 0.41964 0.42051 Eigenvalues --- 0.42231 0.42352 0.42920 0.44820 0.45021 Eigenvalues --- 0.45165 0.45316 0.45537 0.45630 0.45739 Eigenvalues --- 0.45781 0.45942 0.46112 0.46213 0.46282 Eigenvalues --- 0.46328 0.46374 0.46396 0.46546 0.46616 Eigenvalues --- 0.46841 0.46938 0.51179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.30546860D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62548 0.53854 0.09853 -0.46643 0.04234 RFO-DIIS coefs: 0.11087 -0.09288 0.03558 0.06416 0.04381 Iteration 1 RMS(Cart)= 0.01006204 RMS(Int)= 0.00001995 Iteration 2 RMS(Cart)= 0.00004117 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52491 0.00001 -0.00009 0.00003 -0.00005 3.52486 R2 4.32250 0.00001 0.00029 0.00000 0.00028 4.32278 R3 3.45307 0.00005 0.00006 0.00018 0.00025 3.45332 R4 3.45149 0.00001 -0.00009 0.00009 -0.00001 3.45148 R5 2.06871 0.00001 -0.00001 0.00003 0.00002 2.06873 R6 2.06812 -0.00000 0.00004 -0.00001 0.00003 2.06815 R7 2.90425 0.00002 0.00002 0.00000 0.00004 2.90429 R8 2.07088 -0.00000 -0.00001 -0.00001 -0.00001 2.07087 R9 2.07173 -0.00000 -0.00007 -0.00001 -0.00008 2.07165 R10 2.90439 0.00002 -0.00003 -0.00001 -0.00003 2.90437 R11 2.06761 -0.00001 0.00002 0.00001 0.00003 2.06764 R12 2.06817 -0.00000 0.00004 -0.00002 0.00002 2.06819 R13 3.51293 0.00002 0.00015 -0.00000 0.00015 3.51308 R14 4.53105 -0.00002 -0.00015 0.00021 0.00004 4.53110 R15 3.45264 0.00000 -0.00025 0.00005 -0.00020 3.45244 R16 3.46199 0.00000 -0.00002 0.00005 0.00003 3.46202 R17 3.86304 -0.00000 0.00004 -0.00018 -0.00014 3.86290 R18 4.73994 0.00002 -0.00035 0.00013 -0.00022 4.73972 R19 2.64668 0.00002 -0.00010 0.00008 -0.00002 2.64666 R20 2.64976 -0.00002 0.00003 -0.00006 -0.00003 2.64973 R21 2.63598 -0.00000 0.00002 -0.00002 0.00000 2.63598 R22 2.05032 0.00000 -0.00002 0.00000 -0.00002 2.05030 R23 2.63414 -0.00001 -0.00003 0.00001 -0.00002 2.63412 R24 2.05423 0.00001 0.00001 0.00001 0.00001 2.05424 R25 2.63801 0.00000 -0.00005 0.00002 -0.00003 2.63799 R26 2.05193 0.00000 0.00000 0.00001 0.00001 2.05193 R27 2.63854 -0.00001 0.00005 -0.00004 0.00001 2.63856 R28 2.05159 -0.00000 0.00000 -0.00001 -0.00001 2.05158 R29 2.05186 -0.00000 -0.00000 0.00000 -0.00000 2.05186 R30 2.64997 0.00001 0.00001 0.00002 0.00003 2.65000 R31 2.65233 0.00001 0.00008 0.00001 0.00008 2.65241 R32 2.63561 0.00000 0.00001 0.00000 0.00002 2.63563 R33 2.04983 0.00001 -0.00004 0.00001 -0.00003 2.04980 R34 2.63217 0.00001 0.00001 0.00001 0.00002 2.63219 R35 2.04762 0.00002 -0.00001 0.00003 0.00002 2.04765 R36 2.63663 0.00001 -0.00002 0.00002 -0.00000 2.63663 R37 2.05188 -0.00000 0.00001 -0.00000 0.00000 2.05189 R38 2.63741 -0.00001 0.00000 -0.00001 -0.00000 2.63741 R39 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R40 2.05187 -0.00000 0.00000 -0.00000 -0.00000 2.05187 R41 2.64942 0.00002 0.00003 0.00001 0.00004 2.64946 R42 2.65505 -0.00000 -0.00002 0.00001 -0.00001 2.65504 R43 2.63684 0.00000 -0.00004 0.00001 -0.00003 2.63680 R44 2.04965 -0.00002 -0.00003 -0.00002 -0.00005 2.04960 R45 2.63201 0.00001 0.00001 0.00001 0.00003 2.63204 R46 2.04629 0.00001 -0.00000 -0.00003 -0.00003 2.04626 R47 2.63530 0.00000 0.00002 -0.00001 0.00001 2.63531 R48 2.05215 -0.00000 -0.00000 -0.00000 -0.00000 2.05215 R49 2.63826 -0.00001 -0.00003 -0.00001 -0.00003 2.63822 R50 2.05161 -0.00000 -0.00001 -0.00000 -0.00001 2.05160 R51 2.05201 -0.00000 -0.00000 -0.00000 -0.00001 2.05201 R52 2.65017 0.00000 -0.00008 0.00002 -0.00006 2.65011 R53 2.64711 0.00001 0.00019 0.00000 0.00019 2.64730 R54 2.63291 0.00001 0.00012 -0.00002 0.00010 2.63300 R55 2.05218 -0.00001 -0.00004 -0.00001 -0.00006 2.05212 R56 2.63701 -0.00001 -0.00011 0.00003 -0.00008 2.63693 R57 2.05123 0.00001 0.00015 -0.00000 0.00014 2.05138 R58 2.64064 -0.00001 -0.00009 0.00002 -0.00007 2.64057 R59 2.05218 0.00000 -0.00000 0.00001 0.00000 2.05218 R60 2.63571 0.00002 0.00008 -0.00001 0.00008 2.63579 R61 2.05171 0.00000 0.00001 0.00000 0.00001 2.05171 R62 2.05216 0.00000 -0.00001 0.00000 -0.00001 2.05215 R63 2.64118 0.00001 -0.00011 0.00006 -0.00005 2.64113 R64 2.64586 0.00002 0.00004 -0.00000 0.00003 2.64589 R65 2.64549 -0.00003 -0.00000 -0.00004 -0.00004 2.64545 R66 2.04923 0.00001 -0.00007 0.00003 -0.00004 2.04919 R67 2.63760 -0.00001 -0.00003 0.00002 -0.00000 2.63759 R68 2.05196 -0.00000 -0.00000 -0.00000 -0.00000 2.05196 R69 2.63662 0.00001 0.00001 0.00001 0.00002 2.63665 R70 2.05459 -0.00001 -0.00000 -0.00001 -0.00001 2.05457 R71 2.63925 0.00000 0.00001 -0.00000 0.00001 2.63926 R72 2.05416 0.00000 -0.00000 0.00000 0.00000 2.05416 R73 2.05303 -0.00001 -0.00000 -0.00001 -0.00001 2.05302 A1 2.04969 -0.00001 0.00006 0.00015 0.00020 2.04989 A2 1.75544 0.00000 -0.00041 -0.00007 -0.00048 1.75496 A3 1.80832 -0.00001 0.00028 -0.00001 0.00029 1.80861 A4 1.97073 0.00000 -0.00024 0.00018 -0.00006 1.97067 A5 2.00521 0.00002 0.00021 -0.00015 0.00006 2.00527 A6 1.84591 -0.00001 0.00005 -0.00013 -0.00008 1.84583 A7 1.84186 0.00000 -0.00038 0.00006 -0.00033 1.84153 A8 1.86468 -0.00000 0.00006 -0.00007 -0.00002 1.86466 A9 2.04508 -0.00000 0.00034 -0.00013 0.00024 2.04532 A10 1.85994 -0.00000 0.00002 -0.00002 0.00001 1.85994 A11 1.90657 -0.00000 0.00002 0.00005 0.00006 1.90663 A12 1.93530 0.00001 -0.00010 0.00010 0.00000 1.93530 A13 1.88056 0.00000 -0.00011 0.00008 -0.00004 1.88053 A14 1.94231 0.00001 0.00010 -0.00010 0.00000 1.94231 A15 1.97644 -0.00002 0.00034 -0.00006 0.00029 1.97673 A16 1.85055 -0.00000 -0.00012 0.00011 -0.00001 1.85054 A17 1.89090 0.00000 -0.00014 0.00006 -0.00008 1.89082 A18 1.91763 0.00001 -0.00012 -0.00007 -0.00019 1.91744 A19 1.93200 0.00001 -0.00009 0.00006 -0.00004 1.93196 A20 1.90554 -0.00000 0.00017 0.00003 0.00019 1.90573 A21 1.95743 0.00001 0.00034 -0.00011 0.00024 1.95768 A22 1.87513 0.00000 0.00011 0.00003 0.00014 1.87527 A23 1.88777 -0.00001 0.00004 -0.00003 0.00000 1.88777 A24 1.90396 -0.00000 -0.00059 0.00004 -0.00055 1.90342 A25 2.03173 -0.00001 0.00011 0.00002 0.00012 2.03185 A26 1.80985 0.00003 -0.00011 -0.00005 -0.00015 1.80970 A27 1.74987 -0.00001 0.00010 -0.00015 -0.00005 1.74983 A28 2.11923 -0.00003 0.00139 -0.00003 0.00136 2.12060 A29 1.88809 0.00003 -0.00253 0.00045 -0.00208 1.88601 A30 1.81991 -0.00000 0.00091 -0.00030 0.00061 1.82052 A31 1.68815 0.00001 -0.00026 -0.00013 -0.00031 1.68784 A32 1.49454 -0.00003 0.00001 0.00013 0.00017 1.49471 A33 3.02880 -0.00001 0.00009 0.00025 0.00047 3.02927 A34 3.01329 0.00005 -0.00270 0.00034 -0.00234 3.01095 A35 1.55950 -0.00000 0.00085 -0.00008 0.00076 1.56026 A36 1.53713 0.00002 -0.00031 0.00011 -0.00035 1.53678 A37 2.13766 -0.00000 0.00012 -0.00011 0.00001 2.13767 A38 2.05745 0.00000 -0.00010 0.00008 -0.00003 2.05742 A39 2.08596 -0.00000 0.00000 0.00001 0.00001 2.08597 A40 2.09570 -0.00001 0.00001 -0.00005 -0.00004 2.09565 A41 2.09396 0.00001 -0.00002 0.00002 0.00000 2.09396 A42 2.09342 0.00000 0.00001 0.00003 0.00004 2.09346 A43 2.09907 0.00001 0.00000 0.00003 0.00003 2.09910 A44 2.08029 -0.00001 -0.00006 0.00002 -0.00004 2.08024 A45 2.10364 -0.00000 0.00005 -0.00005 0.00001 2.10365 A46 2.09746 0.00000 0.00001 0.00002 0.00003 2.09749 A47 2.08974 0.00000 -0.00003 0.00002 -0.00001 2.08973 A48 2.09599 -0.00000 0.00002 -0.00004 -0.00002 2.09596 A49 2.09409 -0.00000 -0.00000 -0.00003 -0.00003 2.09406 A50 2.09056 0.00001 -0.00000 0.00003 0.00002 2.09059 A51 2.09844 -0.00000 0.00000 0.00000 0.00001 2.09845 A52 2.09406 0.00000 -0.00002 0.00002 -0.00000 2.09406 A53 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09437 A54 2.09474 -0.00000 0.00002 -0.00001 0.00001 2.09474 A55 2.10266 0.00003 0.00012 0.00017 0.00029 2.10295 A56 2.09697 -0.00003 -0.00006 -0.00020 -0.00026 2.09670 A57 2.08039 -0.00000 -0.00007 0.00004 -0.00003 2.08036 A58 2.10182 -0.00000 0.00003 -0.00004 -0.00001 2.10181 A59 2.10332 0.00001 0.00001 0.00008 0.00009 2.10342 A60 2.07802 -0.00001 -0.00003 -0.00005 -0.00008 2.07794 A61 2.09668 -0.00000 0.00003 -0.00001 0.00002 2.09670 A62 2.09810 0.00000 0.00011 -0.00003 0.00008 2.09818 A63 2.08829 -0.00000 -0.00014 0.00005 -0.00009 2.08821 A64 2.09549 0.00000 0.00003 0.00001 0.00004 2.09553 A65 2.08894 -0.00000 -0.00003 -0.00000 -0.00003 2.08892 A66 2.09875 -0.00000 -0.00000 -0.00001 -0.00001 2.09874 A67 2.10141 0.00000 0.00001 -0.00001 -0.00000 2.10141 A68 2.08121 0.00000 -0.00002 0.00002 -0.00000 2.08120 A69 2.10041 -0.00000 0.00001 -0.00001 0.00001 2.10042 A70 2.09045 0.00000 -0.00003 0.00002 -0.00001 2.09044 A71 2.09567 0.00000 0.00000 0.00000 0.00000 2.09568 A72 2.09705 -0.00000 0.00002 -0.00002 0.00001 2.09705 A73 2.12836 0.00003 -0.00042 0.00007 -0.00035 2.12801 A74 2.07502 -0.00003 0.00037 -0.00004 0.00033 2.07536 A75 2.07849 -0.00000 0.00002 -0.00002 -0.00000 2.07849 A76 2.10258 -0.00000 -0.00001 0.00001 -0.00000 2.10258 A77 2.10632 -0.00000 -0.00009 -0.00004 -0.00013 2.10620 A78 2.07428 0.00001 0.00011 0.00003 0.00013 2.07441 A79 2.09755 0.00000 -0.00000 0.00001 0.00001 2.09755 A80 2.08864 -0.00001 0.00005 -0.00002 0.00004 2.08868 A81 2.09680 0.00001 -0.00004 0.00001 -0.00003 2.09676 A82 2.09640 -0.00000 -0.00001 -0.00000 -0.00001 2.09639 A83 2.08809 0.00000 0.00001 0.00003 0.00004 2.08813 A84 2.09869 -0.00000 -0.00000 -0.00002 -0.00002 2.09867 A85 2.10166 -0.00000 -0.00002 -0.00001 -0.00003 2.10163 A86 2.08463 0.00000 0.00003 0.00001 0.00004 2.08467 A87 2.09687 -0.00000 -0.00000 -0.00001 -0.00001 2.09686 A88 2.08962 0.00000 0.00003 0.00001 0.00004 2.08966 A89 2.09611 -0.00000 -0.00001 -0.00002 -0.00003 2.09608 A90 2.09745 -0.00000 -0.00002 0.00001 -0.00001 2.09744 A91 2.11984 0.00000 0.00113 -0.00030 0.00083 2.12067 A92 2.07830 -0.00000 -0.00103 0.00031 -0.00073 2.07757 A93 2.08379 -0.00000 -0.00014 -0.00001 -0.00015 2.08364 A94 2.09882 0.00000 -0.00001 0.00003 0.00002 2.09885 A95 2.09091 0.00000 0.00008 0.00000 0.00009 2.09099 A96 2.09329 -0.00001 -0.00007 -0.00003 -0.00010 2.09318 A97 2.09887 0.00000 0.00015 -0.00001 0.00013 2.09900 A98 2.08196 0.00001 -0.00013 0.00012 -0.00000 2.08195 A99 2.10217 -0.00001 -0.00001 -0.00011 -0.00012 2.10206 A100 2.09542 -0.00000 0.00011 -0.00001 0.00010 2.09552 A101 2.09173 -0.00000 -0.00011 -0.00000 -0.00011 2.09162 A102 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A103 2.09533 0.00000 -0.00005 0.00002 -0.00003 2.09530 A104 2.08952 0.00000 0.00002 -0.00001 0.00001 2.08953 A105 2.09827 -0.00000 0.00003 -0.00002 0.00001 2.09828 A106 2.09410 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-3.13270 -0.00000 0.00019 -0.00010 0.00009 -3.13261 D179 3.12948 0.00000 0.00035 0.00002 0.00037 3.12985 D180 -0.00409 -0.00000 0.00025 -0.00010 0.00014 -0.00394 D181 -3.10452 0.00000 -0.00014 0.00018 0.00004 -3.10449 D182 0.02031 -0.00001 0.00035 -0.00035 -0.00000 0.02031 D183 0.02389 0.00000 0.00027 0.00015 0.00043 0.02432 D184 -3.13446 -0.00000 0.00076 -0.00037 0.00039 -3.13407 D185 3.10893 0.00000 0.00019 -0.00001 0.00018 3.10911 D186 -0.02484 0.00000 -0.00000 -0.00005 -0.00005 -0.02489 D187 -0.02028 0.00000 -0.00021 0.00001 -0.00020 -0.02048 D188 3.12914 -0.00000 -0.00041 -0.00003 -0.00043 3.12871 D189 -0.00734 -0.00001 -0.00011 -0.00028 -0.00039 -0.00772 D190 3.13346 -0.00000 0.00004 -0.00026 -0.00022 3.13325 D191 -3.13242 0.00000 -0.00059 0.00024 -0.00035 -3.13277 D192 0.00838 0.00000 -0.00044 0.00026 -0.00018 0.00820 D193 0.00001 -0.00000 -0.00001 -0.00006 -0.00008 -0.00007 D194 -3.13655 -0.00000 0.00004 -0.00015 -0.00011 -3.13667 D195 3.13383 0.00000 0.00018 -0.00002 0.00016 3.13399 D196 -0.00272 -0.00000 0.00023 -0.00011 0.00012 -0.00260 D197 -0.01321 0.00001 -0.00011 0.00022 0.00011 -0.01310 D198 3.13792 0.00001 0.00007 0.00021 0.00028 3.13820 D199 3.12918 0.00000 -0.00027 0.00020 -0.00006 3.12912 D200 -0.00287 0.00000 -0.00009 0.00020 0.00011 -0.00277 D201 0.01683 -0.00000 0.00017 -0.00006 0.00012 0.01695 D202 -3.13430 -0.00000 -0.00000 -0.00005 -0.00005 -3.13435 D203 -3.12982 0.00000 0.00013 0.00003 0.00016 -3.12966 D204 0.00224 0.00000 -0.00005 0.00004 -0.00001 0.00222 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.055802 0.001800 NO RMS Displacement 0.010089 0.001200 NO Predicted change in Energy=-6.545981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.468411 -0.209313 -1.147189 2 6 0 -0.783443 -0.208437 -2.882142 3 1 0 -0.680656 -1.263136 -3.156861 4 1 0 -1.561033 0.208363 -3.529741 5 6 0 0.558246 0.506615 -3.107045 6 1 0 0.673852 0.668679 -4.184667 7 1 0 0.559993 1.502715 -2.649239 8 6 0 1.767147 -0.300006 -2.606981 9 1 0 2.684120 0.028690 -3.105257 10 1 0 1.621049 -1.356538 -2.852334 11 15 0 2.012403 -0.131269 -0.771930 12 46 0 0.032439 -0.193009 0.579051 13 6 0 -2.486757 -1.726075 -1.190212 14 6 0 -3.748885 -1.767644 -1.795896 15 6 0 -1.933025 -2.902747 -0.665882 16 6 0 -4.450440 -2.971146 -1.867659 17 1 0 -4.188118 -0.859981 -2.196382 18 6 0 -2.633211 -4.105359 -0.746276 19 1 0 -0.961686 -2.860726 -0.179640 20 6 0 -3.894417 -4.139790 -1.344380 21 1 0 -5.432222 -2.995383 -2.330863 22 1 0 -2.200449 -5.010125 -0.330643 23 1 0 -4.444776 -5.074221 -1.398215 24 6 0 -2.651123 1.182479 -1.150837 25 6 0 -2.402116 2.325788 -1.923713 26 6 0 -3.767052 1.161067 -0.299766 27 6 0 -3.259572 3.423775 -1.857240 28 1 0 -1.537013 2.371703 -2.576458 29 6 0 -4.624923 2.257012 -0.243869 30 1 0 -3.957950 0.298451 0.327585 31 6 0 -4.374693 3.390102 -1.019338 32 1 0 -3.055308 4.302906 -2.460887 33 1 0 -5.480793 2.226938 0.422853 34 1 0 -5.041979 4.245064 -0.967005 35 6 0 3.439258 -1.218133 -0.424706 36 6 0 3.698996 -2.366596 -1.185800 37 6 0 4.260587 -0.929290 0.678009 38 6 0 4.766597 -3.204225 -0.860884 39 1 0 3.075909 -2.618985 -2.036933 40 6 0 5.325974 -1.768070 0.996345 41 1 0 4.049538 -0.061983 1.291009 42 6 0 5.583842 -2.905418 0.228879 43 1 0 4.958309 -4.087846 -1.462338 44 1 0 5.952122 -1.534232 1.851869 45 1 0 6.415072 -3.557045 0.480999 46 6 0 2.703520 1.563397 -0.689620 47 6 0 3.983659 1.857455 -1.180985 48 6 0 1.907047 2.598674 -0.183327 49 6 0 4.456826 3.167909 -1.167628 50 1 0 4.614644 1.057357 -1.556427 51 6 0 2.380273 3.911367 -0.177199 52 1 0 0.926743 2.365580 0.220492 53 6 0 3.654250 4.196895 -0.668039 54 1 0 5.452197 3.386879 -1.542611 55 1 0 1.757577 4.706181 0.221937 56 1 0 4.025951 5.217177 -0.655657 57 6 0 -1.601006 0.008468 1.791422 58 6 0 -2.423789 -1.057232 2.166473 59 6 0 -1.910732 1.293393 2.253427 60 6 0 -3.552844 -0.838669 2.964731 61 1 0 -2.205521 -2.064781 1.830174 62 6 0 -3.033236 1.513413 3.053242 63 1 0 -1.278440 2.134146 1.984339 64 6 0 -3.865560 0.448163 3.404053 65 1 0 -4.186281 -1.678133 3.240656 66 1 0 -3.259858 2.518923 3.398482 67 1 0 -4.743518 0.618270 4.020936 68 35 0 1.464574 -0.092303 2.635665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142861 0.0683642 0.0636966 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.8303085324 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.6088689808 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24969 LenP2D= 76166. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 -0.004288 -0.000154 -0.000364 Ang= -0.49 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36174725 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24969 LenP2D= 76166. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011292 -0.000147007 0.000006547 2 6 0.000003230 -0.000001092 0.000019506 3 1 -0.000000364 0.000005003 0.000003644 4 1 -0.000003412 -0.000000263 0.000000344 5 6 -0.000005632 0.000008490 -0.000015079 6 1 -0.000007613 -0.000001954 -0.000001621 7 1 0.000008988 -0.000027125 0.000005639 8 6 0.000002088 -0.000011068 0.000012483 9 1 0.000005744 -0.000002326 -0.000000649 10 1 0.000001840 -0.000002407 0.000000079 11 15 -0.000031393 -0.000026386 -0.000070476 12 46 -0.000051673 0.000309515 -0.000006753 13 6 0.000008562 -0.000036667 0.000016165 14 6 0.000002322 0.000019958 0.000004941 15 6 0.000012025 0.000020020 0.000000375 16 6 -0.000004143 0.000012394 -0.000000170 17 1 -0.000008013 0.000004492 -0.000002546 18 6 0.000013179 -0.000003892 0.000004095 19 1 -0.000001672 0.000011509 0.000003111 20 6 -0.000007346 0.000000533 -0.000001093 21 1 0.000002189 0.000004413 0.000004568 22 1 0.000005485 0.000003245 0.000002068 23 1 0.000000974 0.000004748 0.000001437 24 6 0.000020998 0.000023042 0.000006874 25 6 0.000009281 0.000000814 0.000002103 26 6 -0.000009636 0.000004393 0.000004989 27 6 -0.000007730 0.000000021 0.000001843 28 1 -0.000016283 0.000006672 0.000003587 29 6 0.000005826 0.000010251 0.000001428 30 1 0.000006290 -0.000008626 -0.000006794 31 6 -0.000001286 0.000004679 0.000000938 32 1 -0.000004637 0.000002949 0.000001237 33 1 -0.000002747 0.000006713 0.000000697 34 1 -0.000003857 0.000003950 0.000004186 35 6 0.000016290 -0.000011982 0.000030494 36 6 -0.000003595 -0.000006936 0.000002628 37 6 0.000009035 -0.000008189 -0.000004731 38 6 0.000004081 -0.000000082 0.000003907 39 1 -0.000000379 0.000001107 -0.000001178 40 6 0.000002659 -0.000010274 -0.000000995 41 1 0.000015788 -0.000005478 -0.000015509 42 6 -0.000001579 -0.000003619 -0.000009259 43 1 0.000002106 -0.000005699 -0.000004735 44 1 0.000004343 -0.000005976 -0.000002551 45 1 0.000005684 -0.000005870 -0.000003861 46 6 -0.000001813 -0.000022789 -0.000007278 47 6 0.000009554 -0.000007762 -0.000001463 48 6 -0.000017913 -0.000013920 0.000004413 49 6 -0.000001255 -0.000006189 -0.000002680 50 1 -0.000009261 -0.000004370 -0.000007541 51 6 -0.000004665 0.000002993 -0.000003732 52 1 -0.000028600 0.000003418 -0.000001690 53 6 -0.000008578 -0.000000678 0.000004777 54 1 -0.000004639 -0.000005965 -0.000001195 55 1 -0.000005024 -0.000001719 -0.000003191 56 1 -0.000001549 -0.000004476 -0.000002612 57 6 -0.000035292 -0.000021248 -0.000012824 58 6 0.000031258 -0.000011637 -0.000005721 59 6 0.000024767 0.000005457 -0.000009835 60 6 -0.000008328 0.000005055 0.000010012 61 1 -0.000002669 0.000005559 -0.000015621 62 6 0.000002746 0.000004989 0.000019750 63 1 0.000016979 0.000005917 -0.000003557 64 6 0.000002682 0.000004314 -0.000003892 65 1 0.000002395 0.000009033 0.000004172 66 1 -0.000001712 0.000003415 -0.000000223 67 1 0.000000679 0.000003269 0.000004762 68 35 0.000032931 -0.000088657 0.000033257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309515 RMS 0.000027550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069574 RMS 0.000012437 Search for a local minimum. Step number 44 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 DE= 3.13D-06 DEPred=-6.55D-07 R=-4.78D+00 Trust test=-4.78D+00 RLast= 5.91D-02 DXMaxT set to 2.40D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00045 0.00154 0.00243 0.00382 0.00517 Eigenvalues --- 0.00596 0.00665 0.00959 0.01053 0.01364 Eigenvalues --- 0.01467 0.01659 0.01674 0.01776 0.01865 Eigenvalues --- 0.01949 0.01974 0.02032 0.02042 0.02058 Eigenvalues --- 0.02066 0.02076 0.02087 0.02088 0.02100 Eigenvalues --- 0.02102 0.02114 0.02115 0.02120 0.02122 Eigenvalues --- 0.02124 0.02130 0.02133 0.02135 0.02139 Eigenvalues --- 0.02141 0.02142 0.02144 0.02145 0.02149 Eigenvalues --- 0.02151 0.02154 0.02159 0.02163 0.02169 Eigenvalues --- 0.02175 0.02182 0.02185 0.02188 0.02212 Eigenvalues --- 0.02240 0.02253 0.02417 0.02487 0.02640 Eigenvalues --- 0.02662 0.03002 0.03636 0.04192 0.04453 Eigenvalues --- 0.04644 0.04819 0.05416 0.05815 0.06230 Eigenvalues --- 0.07112 0.07456 0.08225 0.08390 0.08569 Eigenvalues --- 0.08970 0.09225 0.09898 0.10685 0.10962 Eigenvalues --- 0.12383 0.12749 0.13934 0.14583 0.15159 Eigenvalues --- 0.15636 0.15726 0.15958 0.15966 0.15986 Eigenvalues --- 0.15993 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16014 0.16016 0.16027 0.16041 0.16049 Eigenvalues --- 0.16084 0.16128 0.16167 0.16205 0.16786 Eigenvalues --- 0.16862 0.17830 0.19377 0.20531 0.21480 Eigenvalues --- 0.21877 0.21976 0.21995 0.22005 0.22011 Eigenvalues --- 0.22018 0.22050 0.22058 0.22072 0.22083 Eigenvalues --- 0.22271 0.22950 0.23025 0.23387 0.23516 Eigenvalues --- 0.23601 0.23758 0.24162 0.24278 0.24677 Eigenvalues --- 0.25338 0.26890 0.27815 0.28207 0.30185 Eigenvalues --- 0.31784 0.33670 0.33961 0.34045 0.34233 Eigenvalues --- 0.34283 0.34540 0.34692 0.34839 0.35013 Eigenvalues --- 0.35042 0.35077 0.35095 0.35127 0.35186 Eigenvalues --- 0.35190 0.35244 0.35266 0.35268 0.35278 Eigenvalues --- 0.35289 0.35353 0.35432 0.35465 0.35476 Eigenvalues --- 0.35513 0.35893 0.35945 0.36015 0.36319 Eigenvalues --- 0.36413 0.36894 0.40229 0.41121 0.41474 Eigenvalues --- 0.41666 0.41783 0.41866 0.42006 0.42124 Eigenvalues --- 0.42172 0.42539 0.42922 0.44845 0.45048 Eigenvalues --- 0.45171 0.45316 0.45548 0.45638 0.45737 Eigenvalues --- 0.45786 0.45917 0.46115 0.46221 0.46280 Eigenvalues --- 0.46328 0.46372 0.46487 0.46611 0.46623 Eigenvalues --- 0.46916 0.46943 0.52253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.08125563D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00861988 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52486 0.00000 0.00000 0.00007 0.00007 3.52492 R2 4.32278 -0.00001 0.00000 0.00016 0.00016 4.32293 R3 3.45332 0.00001 0.00000 -0.00013 -0.00013 3.45319 R4 3.45148 0.00002 0.00000 -0.00005 -0.00005 3.45144 R5 2.06873 -0.00000 0.00000 -0.00002 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0.00000 -0.00008 -0.00008 -0.01367 D122 -3.13644 0.00000 0.00000 0.00005 0.00005 -3.13639 D123 3.11262 -0.00000 0.00000 -0.00045 -0.00045 3.11217 D124 -0.01023 -0.00000 0.00000 -0.00032 -0.00032 -0.01055 D125 0.00539 0.00000 0.00000 0.00008 0.00008 0.00547 D126 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D127 -3.13727 0.00000 0.00000 0.00010 0.00010 -3.13717 D128 -0.00175 0.00000 0.00000 0.00003 0.00003 -0.00172 D129 0.00197 -0.00000 0.00000 -0.00004 -0.00004 0.00193 D130 -3.13355 0.00000 0.00000 0.00004 0.00004 -3.13351 D131 3.12461 -0.00000 0.00000 -0.00017 -0.00017 3.12445 D132 -0.01090 -0.00000 0.00000 -0.00009 -0.00009 -0.01100 D133 -3.09681 -0.00001 0.00000 -0.00056 -0.00056 -3.09737 D134 0.04623 0.00000 0.00000 -0.00045 -0.00045 0.04578 D135 -0.01109 -0.00001 0.00000 0.00002 0.00002 -0.01107 D136 3.13195 0.00000 0.00000 0.00012 0.00012 3.13208 D137 3.10011 0.00001 0.00000 0.00051 0.00051 3.10062 D138 -0.02050 0.00001 0.00000 0.00096 0.00096 -0.01954 D139 0.01269 0.00000 0.00000 -0.00007 -0.00007 0.01262 D140 -3.10792 0.00001 0.00000 0.00038 0.00038 -3.10754 D141 0.00250 0.00000 0.00000 0.00001 0.00001 0.00251 D142 -3.13670 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D143 -3.14052 -0.00000 0.00000 -0.00009 -0.00009 -3.14061 D144 0.00347 -0.00000 0.00000 -0.00011 -0.00011 0.00336 D145 -0.00574 0.00000 0.00000 0.00009 0.00009 -0.00565 D146 -3.14012 -0.00000 0.00000 0.00001 0.00001 -3.14011 D147 3.11477 -0.00000 0.00000 -0.00036 -0.00036 3.11441 D148 -0.01961 -0.00000 0.00000 -0.00044 -0.00044 -0.02005 D149 0.00461 0.00000 0.00000 0.00001 0.00001 0.00461 D150 -3.14074 -0.00000 0.00000 -0.00003 -0.00003 -3.14076 D151 -3.13940 0.00000 0.00000 0.00003 0.00003 -3.13937 D152 -0.00155 -0.00000 0.00000 -0.00001 -0.00001 -0.00156 D153 -0.00298 -0.00000 0.00000 -0.00006 -0.00006 -0.00304 D154 -3.14082 -0.00000 0.00000 -0.00002 -0.00002 -3.14085 D155 3.13135 -0.00000 0.00000 0.00002 0.00002 3.13137 D156 -0.00649 -0.00000 0.00000 0.00006 0.00006 -0.00644 D157 3.08414 -0.00000 0.00000 0.00044 0.00044 3.08459 D158 -0.07687 -0.00000 0.00000 0.00051 0.00051 -0.07637 D159 -0.00219 -0.00001 0.00000 -0.00030 -0.00030 -0.00249 D160 3.11998 -0.00001 0.00000 -0.00024 -0.00024 3.11974 D161 -3.07979 0.00000 0.00000 -0.00052 -0.00052 -3.08032 D162 0.08165 0.00001 0.00000 -0.00019 -0.00019 0.08146 D163 0.00791 0.00001 0.00000 0.00018 0.00018 0.00809 D164 -3.11384 0.00001 0.00000 0.00052 0.00052 -3.11332 D165 -0.00401 0.00000 0.00000 0.00020 0.00020 -0.00381 D166 3.13323 0.00000 0.00000 0.00012 0.00012 3.13334 D167 -3.12616 0.00000 0.00000 0.00014 0.00014 -3.12602 D168 0.01108 0.00000 0.00000 0.00005 0.00005 0.01113 D169 -0.00743 0.00000 0.00000 0.00004 0.00004 -0.00739 D170 -3.13616 0.00000 0.00000 0.00003 0.00003 -3.13614 D171 3.11408 -0.00000 0.00000 -0.00030 -0.00030 3.11378 D172 -0.01465 -0.00000 0.00000 -0.00031 -0.00031 -0.01496 D173 0.00453 0.00000 0.00000 0.00002 0.00002 0.00456 D174 3.13833 -0.00000 0.00000 -0.00002 -0.00002 3.13831 D175 -3.13270 0.00000 0.00000 0.00011 0.00011 -3.13258 D176 0.00110 -0.00000 0.00000 0.00007 0.00007 0.00118 D177 0.00118 -0.00000 0.00000 -0.00015 -0.00015 0.00103 D178 -3.13261 -0.00000 0.00000 -0.00011 -0.00011 -3.13272 D179 3.12985 -0.00000 0.00000 -0.00013 -0.00013 3.12972 D180 -0.00394 -0.00000 0.00000 -0.00009 -0.00009 -0.00403 D181 -3.10449 0.00000 0.00000 -0.00045 -0.00045 -3.10494 D182 0.02031 0.00001 0.00000 -0.00026 -0.00026 0.02005 D183 0.02432 -0.00000 0.00000 0.00002 0.00002 0.02434 D184 -3.13407 0.00000 0.00000 0.00021 0.00021 -3.13386 D185 3.10911 -0.00000 0.00000 0.00047 0.00047 3.10958 D186 -0.02489 0.00000 0.00000 0.00047 0.00047 -0.02442 D187 -0.02048 0.00000 0.00000 0.00003 0.00003 -0.02044 D188 3.12871 0.00001 0.00000 0.00003 0.00003 3.12874 D189 -0.00772 0.00000 0.00000 -0.00001 -0.00001 -0.00773 D190 3.13325 0.00000 0.00000 0.00007 0.00007 3.13332 D191 -3.13277 -0.00000 0.00000 -0.00020 -0.00020 -3.13297 D192 0.00820 -0.00000 0.00000 -0.00012 -0.00012 0.00808 D193 -0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00016 D194 -3.13667 -0.00000 0.00000 -0.00002 -0.00002 -3.13669 D195 3.13399 -0.00000 0.00000 -0.00009 -0.00009 3.13390 D196 -0.00260 -0.00001 0.00000 -0.00002 -0.00002 -0.00263 D197 -0.01310 0.00000 0.00000 -0.00005 -0.00005 -0.01314 D198 3.13820 0.00000 0.00000 0.00005 0.00005 3.13826 D199 3.12912 0.00000 0.00000 -0.00013 -0.00013 3.12899 D200 -0.00277 0.00000 0.00000 -0.00003 -0.00003 -0.00280 D201 0.01695 -0.00000 0.00000 0.00010 0.00010 0.01705 D202 -3.13435 -0.00000 0.00000 -0.00000 -0.00000 -3.13436 D203 -3.12966 -0.00000 0.00000 0.00003 0.00003 -3.12963 D204 0.00222 0.00000 0.00000 -0.00007 -0.00007 0.00215 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.045890 0.001800 NO RMS Displacement 0.008619 0.001200 NO Predicted change in Energy=-1.040813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.468935 -0.215255 -1.146777 2 6 0 -0.783616 -0.221754 -2.881618 3 1 0 -0.681146 -1.277519 -3.152281 4 1 0 -1.560731 0.192946 -3.531111 5 6 0 0.558471 0.491875 -3.108664 6 1 0 0.674804 0.649394 -4.186883 7 1 0 0.560297 1.489949 -2.655067 8 6 0 1.766439 -0.313576 -2.604410 9 1 0 2.683808 0.011173 -3.104528 10 1 0 1.618913 -1.371170 -2.844274 11 15 0 2.012034 -0.135249 -0.770396 12 46 0 0.031221 -0.184530 0.579979 13 6 0 -2.482905 -1.735096 -1.180656 14 6 0 -3.744351 -1.784393 -1.787153 15 6 0 -1.926357 -2.906620 -0.647787 16 6 0 -4.442454 -2.990343 -1.851412 17 1 0 -4.185857 -0.880737 -2.194151 18 6 0 -2.623050 -4.111722 -0.720691 19 1 0 -0.955594 -2.858455 -0.160977 20 6 0 -3.883612 -4.153811 -1.319702 21 1 0 -5.423730 -3.020460 -2.315337 22 1 0 -2.188130 -5.012425 -0.298532 23 1 0 -4.431233 -5.090170 -1.367651 24 6 0 -2.655330 1.173319 -1.158787 25 6 0 -2.407704 2.313451 -1.936803 26 6 0 -3.772655 1.153353 -0.309567 27 6 0 -3.267944 3.409631 -1.877283 28 1 0 -1.541389 2.358258 -2.588052 29 6 0 -4.633333 2.247434 -0.260645 30 1 0 -3.962321 0.293537 0.322018 31 6 0 -4.384518 3.377287 -1.041249 32 1 0 -3.064725 4.286315 -2.484828 33 1 0 -5.490260 2.218576 0.404767 34 1 0 -5.054002 4.230843 -0.994309 35 6 0 3.434789 -1.225600 -0.416606 36 6 0 3.692006 -2.378259 -1.172161 37 6 0 4.255818 -0.934127 0.685681 38 6 0 4.756834 -3.217520 -0.842270 39 1 0 3.069210 -2.632738 -2.022885 40 6 0 5.318361 -1.774573 1.009007 41 1 0 4.046399 -0.063602 1.294696 42 6 0 5.573769 -2.916159 0.246994 43 1 0 4.946589 -4.104425 -1.439501 44 1 0 5.944282 -1.538662 1.864133 45 1 0 6.402814 -3.569054 0.503003 46 6 0 2.710319 1.556887 -0.697656 47 6 0 3.989260 1.843349 -1.196652 48 6 0 1.921357 2.597343 -0.190439 49 6 0 4.468525 3.151605 -1.190215 50 1 0 4.614584 1.039071 -1.572690 51 6 0 2.400723 3.907843 -0.191099 52 1 0 0.942363 2.369934 0.219626 53 6 0 3.673312 4.185889 -0.689734 54 1 0 5.462882 3.364788 -1.571172 55 1 0 1.783893 4.706816 0.208831 56 1 0 4.049745 5.204489 -0.682723 57 6 0 -1.603061 0.023306 1.790169 58 6 0 -2.423166 -1.041509 2.173475 59 6 0 -1.916035 1.310987 2.242182 60 6 0 -3.552809 -0.819576 2.970000 61 1 0 -2.202314 -2.051155 1.845214 62 6 0 -3.039073 1.534408 3.040286 63 1 0 -1.285897 2.151249 1.966576 64 6 0 -3.868767 0.469836 3.399302 65 1 0 -4.184110 -1.658468 3.252495 66 1 0 -3.268212 2.541993 3.377720 67 1 0 -4.747150 0.642508 4.014869 68 35 0 1.462517 -0.063309 2.636244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142753 0.0683500 0.0636783 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.4427963382 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.2213967961 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24967 LenP2D= 76145. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003338 0.000206 0.000151 Ang= 0.38 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175027 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24967 LenP2D= 76145. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000049283 -0.000177703 -0.000040043 2 6 -0.000004091 0.000010292 0.000023060 3 1 -0.000002043 0.000005599 0.000009079 4 1 0.000000158 -0.000009854 -0.000000144 5 6 0.000006672 0.000009460 -0.000005512 6 1 -0.000010573 -0.000006070 0.000000204 7 1 0.000003302 -0.000032457 -0.000005803 8 6 -0.000005782 -0.000004539 0.000029587 9 1 0.000006509 -0.000002151 -0.000001899 10 1 -0.000002649 0.000002775 -0.000003282 11 15 -0.000036293 -0.000012951 -0.000059603 12 46 -0.000086072 0.000319372 0.000026218 13 6 -0.000009737 -0.000056660 -0.000004731 14 6 0.000030848 0.000025685 0.000024128 15 6 0.000011794 0.000038240 -0.000014153 16 6 -0.000011336 0.000028223 -0.000008519 17 1 0.000000277 0.000011823 -0.000004661 18 6 0.000025243 -0.000008295 0.000004808 19 1 -0.000001950 -0.000010315 0.000001657 20 6 -0.000028512 -0.000015860 -0.000001552 21 1 0.000003941 0.000002630 0.000005737 22 1 0.000005313 0.000004666 0.000001258 23 1 0.000002798 0.000007554 0.000002878 24 6 0.000014257 0.000033468 0.000005261 25 6 0.000006705 -0.000016682 0.000002355 26 6 -0.000016902 -0.000002825 0.000000750 27 6 -0.000005378 0.000002672 -0.000003017 28 1 -0.000010373 0.000013400 -0.000002131 29 6 0.000001071 0.000000988 -0.000002966 30 1 -0.000002605 0.000000681 0.000007611 31 6 0.000002351 0.000010105 0.000005250 32 1 -0.000004711 0.000002797 0.000000295 33 1 -0.000002207 0.000007914 -0.000003229 34 1 -0.000003560 0.000003721 0.000004620 35 6 0.000022158 -0.000014645 -0.000012017 36 6 -0.000007103 -0.000014492 0.000011261 37 6 0.000026132 -0.000002713 0.000001553 38 6 0.000015079 0.000003722 0.000007110 39 1 0.000000285 -0.000000133 -0.000001081 40 6 -0.000001620 -0.000015071 0.000000060 41 1 0.000011942 0.000007286 -0.000010005 42 6 -0.000002606 -0.000002691 -0.000015236 43 1 0.000001127 -0.000004864 -0.000004769 44 1 0.000006244 -0.000006056 -0.000002826 45 1 0.000005171 -0.000004416 -0.000002634 46 6 -0.000034452 -0.000021763 0.000005980 47 6 0.000006225 -0.000011068 0.000001399 48 6 -0.000007308 -0.000001352 0.000004967 49 6 0.000000359 -0.000010863 -0.000002862 50 1 -0.000002031 -0.000011305 -0.000007094 51 6 0.000004526 0.000003799 -0.000007365 52 1 -0.000007338 0.000007798 -0.000013676 53 6 -0.000006137 -0.000002022 -0.000001810 54 1 -0.000005805 -0.000007363 -0.000000872 55 1 -0.000005883 -0.000001953 -0.000003465 56 1 -0.000001447 -0.000004863 -0.000002736 57 6 -0.000055730 0.000011549 -0.000040689 58 6 0.000043375 -0.000024772 0.000000848 59 6 0.000024226 0.000008877 -0.000018196 60 6 -0.000012738 0.000006899 0.000016814 61 1 0.000005289 0.000011717 0.000028867 62 6 0.000016976 0.000000792 0.000026147 63 1 0.000007415 0.000006013 0.000003561 64 6 -0.000000792 0.000001728 -0.000012504 65 1 0.000001594 0.000010482 0.000005493 66 1 -0.000002004 0.000003859 -0.000001694 67 1 0.000000480 0.000004655 0.000005478 68 35 0.000028643 -0.000112469 0.000048480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319372 RMS 0.000031348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094418 RMS 0.000016402 Search for a local minimum. Step number 45 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 DE= -3.02D-06 DEPred=-1.04D-06 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 4.0441D-01 1.1744D-01 Trust test= 2.90D+00 RLast= 3.91D-02 DXMaxT set to 2.40D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00040 0.00139 0.00160 0.00356 0.00514 Eigenvalues --- 0.00563 0.00620 0.00847 0.01073 0.01372 Eigenvalues --- 0.01479 0.01627 0.01674 0.01778 0.01901 Eigenvalues --- 0.01965 0.01995 0.02033 0.02044 0.02056 Eigenvalues --- 0.02067 0.02084 0.02087 0.02090 0.02100 Eigenvalues --- 0.02106 0.02112 0.02114 0.02119 0.02123 Eigenvalues --- 0.02130 0.02131 0.02134 0.02135 0.02139 Eigenvalues --- 0.02140 0.02142 0.02144 0.02145 0.02149 Eigenvalues --- 0.02152 0.02155 0.02163 0.02166 0.02167 Eigenvalues --- 0.02173 0.02184 0.02187 0.02204 0.02220 Eigenvalues --- 0.02234 0.02257 0.02397 0.02489 0.02554 Eigenvalues --- 0.02732 0.03014 0.03584 0.04171 0.04422 Eigenvalues --- 0.04634 0.04821 0.05359 0.05835 0.06311 Eigenvalues --- 0.07100 0.07522 0.08239 0.08382 0.08573 Eigenvalues --- 0.08655 0.09124 0.09804 0.10376 0.11077 Eigenvalues --- 0.12380 0.12804 0.14039 0.14774 0.15173 Eigenvalues --- 0.15663 0.15766 0.15959 0.15965 0.15986 Eigenvalues --- 0.15990 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16013 0.16018 0.16028 0.16037 0.16059 Eigenvalues --- 0.16087 0.16113 0.16167 0.16272 0.16771 Eigenvalues --- 0.16843 0.17787 0.19506 0.20420 0.21486 Eigenvalues --- 0.21875 0.21972 0.21994 0.22005 0.22012 Eigenvalues --- 0.22018 0.22052 0.22055 0.22069 0.22111 Eigenvalues --- 0.22232 0.22952 0.23051 0.23318 0.23544 Eigenvalues --- 0.23587 0.23757 0.24085 0.24218 0.24481 Eigenvalues --- 0.25253 0.26851 0.27909 0.28440 0.30614 Eigenvalues --- 0.31883 0.33725 0.33975 0.34043 0.34231 Eigenvalues --- 0.34279 0.34537 0.34780 0.35010 0.35042 Eigenvalues --- 0.35068 0.35095 0.35120 0.35151 0.35187 Eigenvalues --- 0.35241 0.35262 0.35266 0.35277 0.35283 Eigenvalues --- 0.35323 0.35366 0.35439 0.35464 0.35476 Eigenvalues --- 0.35516 0.35936 0.36015 0.36184 0.36381 Eigenvalues --- 0.36496 0.36953 0.40923 0.41331 0.41556 Eigenvalues --- 0.41671 0.41774 0.41904 0.41993 0.42120 Eigenvalues --- 0.42221 0.42635 0.43668 0.44878 0.45091 Eigenvalues --- 0.45177 0.45320 0.45557 0.45687 0.45736 Eigenvalues --- 0.45775 0.45936 0.46118 0.46214 0.46271 Eigenvalues --- 0.46347 0.46375 0.46505 0.46614 0.46767 Eigenvalues --- 0.46885 0.47703 0.54467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.11310935D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72636 0.38677 -0.65423 -0.23652 -0.02344 RFO-DIIS coefs: -0.37091 0.17198 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00266259 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52492 0.00003 -0.00004 0.00008 0.00004 3.52496 R2 4.32293 -0.00007 0.00055 -0.00039 0.00016 4.32310 R3 3.45319 0.00001 -0.00014 0.00010 -0.00004 3.45315 R4 3.45144 0.00002 -0.00014 0.00004 -0.00011 3.45133 R5 2.06871 0.00000 -0.00003 0.00002 -0.00001 2.06869 R6 2.06813 -0.00001 -0.00000 -0.00001 -0.00001 2.06812 R7 2.90429 0.00002 0.00002 0.00001 0.00003 2.90432 R8 2.07087 -0.00000 0.00000 -0.00002 -0.00001 2.07086 R9 2.07173 -0.00001 0.00003 -0.00001 0.00002 2.07176 R10 2.90441 0.00002 -0.00002 0.00007 0.00005 2.90446 R11 2.06763 -0.00001 0.00000 0.00000 0.00001 2.06763 R12 2.06820 -0.00001 0.00004 -0.00001 0.00003 2.06822 R13 3.51292 0.00003 -0.00012 0.00007 -0.00005 3.51287 R14 4.53123 -0.00005 0.00009 -0.00007 0.00003 4.53126 R15 3.45270 -0.00004 0.00012 -0.00004 0.00008 3.45278 R16 3.46198 0.00001 -0.00010 0.00008 -0.00002 3.46195 R17 3.86292 -0.00000 0.00002 -0.00004 -0.00002 3.86291 R18 4.73998 -0.00000 0.00005 0.00008 0.00013 4.74012 R19 2.64664 0.00003 -0.00016 0.00013 -0.00003 2.64661 R20 2.64977 -0.00002 0.00014 -0.00007 0.00007 2.64984 R21 2.63601 -0.00001 0.00008 -0.00004 0.00003 2.63604 R22 2.05030 0.00001 -0.00002 0.00003 0.00001 2.05031 R23 2.63409 0.00001 -0.00008 0.00004 -0.00004 2.63405 R24 2.05423 0.00001 -0.00001 0.00002 0.00001 2.05424 R25 2.63796 0.00002 -0.00010 0.00007 -0.00004 2.63793 R26 2.05193 0.00000 -0.00001 0.00001 -0.00000 2.05193 R27 2.63859 -0.00002 0.00011 -0.00007 0.00004 2.63863 R28 2.05159 -0.00000 0.00001 -0.00001 -0.00000 2.05158 R29 2.05186 -0.00000 -0.00000 0.00000 0.00000 2.05186 R30 2.65002 -0.00001 0.00006 -0.00004 0.00002 2.65004 R31 2.65235 -0.00001 -0.00001 -0.00002 -0.00003 2.65232 R32 2.63559 0.00001 -0.00004 0.00002 -0.00002 2.63556 R33 2.04984 0.00001 0.00001 0.00001 0.00003 2.04987 R34 2.63220 0.00000 0.00001 0.00000 0.00001 2.63222 R35 2.04768 0.00000 0.00002 -0.00001 0.00001 2.04768 R36 2.63665 0.00000 0.00001 0.00001 0.00003 2.63668 R37 2.05188 -0.00000 0.00000 -0.00000 -0.00000 2.05188 R38 2.63738 0.00000 -0.00003 0.00000 -0.00003 2.63735 R39 2.05097 0.00000 -0.00000 0.00000 -0.00000 2.05097 R40 2.05187 -0.00000 0.00000 -0.00000 0.00000 2.05187 R41 2.64943 0.00001 -0.00003 0.00001 -0.00002 2.64940 R42 2.65510 -0.00002 0.00007 -0.00004 0.00004 2.65514 R43 2.63686 -0.00001 0.00005 -0.00001 0.00004 2.63690 R44 2.04960 0.00000 -0.00004 0.00002 -0.00002 2.04958 R45 2.63201 0.00000 -0.00004 0.00001 -0.00004 2.63197 R46 2.04629 0.00001 0.00005 -0.00004 0.00001 2.04631 R47 2.63527 0.00001 -0.00005 0.00002 -0.00003 2.63524 R48 2.05215 -0.00000 0.00001 -0.00000 0.00000 2.05215 R49 2.63826 -0.00000 0.00004 -0.00001 0.00003 2.63829 R50 2.05161 -0.00000 0.00000 -0.00000 0.00000 2.05161 R51 2.05201 -0.00000 0.00000 0.00000 0.00000 2.05201 R52 2.65017 -0.00001 -0.00001 0.00001 -0.00000 2.65016 R53 2.64715 0.00002 -0.00001 -0.00000 -0.00001 2.64714 R54 2.63295 -0.00000 0.00002 -0.00003 -0.00001 2.63293 R55 2.05216 -0.00000 0.00001 -0.00001 0.00000 2.05216 R56 2.63697 0.00001 -0.00004 0.00004 -0.00000 2.63696 R57 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R58 2.64061 0.00000 -0.00002 0.00003 0.00001 2.64062 R59 2.05218 0.00000 -0.00000 0.00000 0.00000 2.05218 R60 2.63576 -0.00000 0.00003 -0.00002 0.00001 2.63578 R61 2.05171 0.00000 -0.00000 -0.00000 -0.00000 2.05171 R62 2.05216 -0.00000 0.00000 0.00000 0.00000 2.05216 R63 2.64111 0.00002 -0.00015 0.00010 -0.00005 2.64106 R64 2.64588 0.00001 0.00002 -0.00002 -0.00000 2.64588 R65 2.64548 -0.00003 0.00007 -0.00005 0.00002 2.64550 R66 2.04921 0.00001 0.00000 0.00002 0.00003 2.04924 R67 2.63757 -0.00000 -0.00005 0.00004 -0.00001 2.63756 R68 2.05196 -0.00000 0.00001 0.00001 0.00002 2.05198 R69 2.63663 0.00000 -0.00001 0.00001 -0.00000 2.63663 R70 2.05458 -0.00001 0.00001 -0.00001 0.00000 2.05458 R71 2.63926 -0.00000 0.00003 -0.00002 0.00001 2.63927 R72 2.05415 0.00000 -0.00001 0.00001 0.00000 2.05415 R73 2.05303 -0.00000 0.00001 -0.00001 0.00000 2.05303 A1 2.05009 -0.00003 0.00024 -0.00004 0.00020 2.05029 A2 1.75557 0.00001 0.00055 -0.00016 0.00039 1.75596 A3 1.80821 0.00003 -0.00020 0.00010 -0.00011 1.80810 A4 1.97039 0.00002 -0.00067 0.00027 -0.00040 1.97000 A5 2.00504 0.00000 -0.00012 -0.00013 -0.00025 2.00479 A6 1.84603 -0.00002 0.00032 -0.00005 0.00027 1.84630 A7 1.84181 0.00001 0.00007 0.00007 0.00014 1.84195 A8 1.86476 -0.00001 0.00022 -0.00010 0.00013 1.86489 A9 2.04498 0.00000 -0.00019 -0.00010 -0.00029 2.04469 A10 1.85999 -0.00000 0.00008 -0.00004 0.00004 1.86003 A11 1.90662 -0.00002 -0.00001 0.00006 0.00005 1.90667 A12 1.93527 0.00002 -0.00014 0.00011 -0.00003 1.93524 A13 1.88052 -0.00000 -0.00011 0.00010 -0.00001 1.88052 A14 1.94234 0.00000 0.00004 -0.00012 -0.00008 1.94226 A15 1.97635 0.00001 -0.00014 0.00005 -0.00009 1.97626 A16 1.85048 0.00001 -0.00011 0.00012 0.00001 1.85049 A17 1.89094 -0.00001 0.00007 0.00000 0.00007 1.89101 A18 1.91776 -0.00001 0.00024 -0.00014 0.00010 1.91786 A19 1.93207 0.00002 0.00010 -0.00003 0.00007 1.93213 A20 1.90558 -0.00002 -0.00008 0.00011 0.00003 1.90561 A21 1.95762 -0.00001 0.00015 -0.00019 -0.00003 1.95759 A22 1.87513 -0.00000 -0.00010 0.00003 -0.00007 1.87506 A23 1.88779 -0.00001 0.00008 0.00002 0.00010 1.88789 A24 1.90364 0.00002 -0.00016 0.00006 -0.00010 1.90354 A25 2.03141 -0.00003 -0.00051 -0.00002 -0.00053 2.03088 A26 1.80973 0.00004 0.00007 -0.00002 0.00004 1.80977 A27 1.74989 0.00001 0.00020 0.00003 0.00023 1.75012 A28 2.11994 -0.00003 0.00036 -0.00015 0.00021 2.12015 A29 1.88756 0.00005 -0.00012 0.00058 0.00046 1.88803 A30 1.82008 -0.00003 0.00002 -0.00043 -0.00040 1.81968 A31 1.68797 0.00006 0.00003 0.00012 0.00015 1.68812 A32 1.49468 -0.00007 0.00016 -0.00012 0.00003 1.49471 A33 3.02889 -0.00000 -0.00016 0.00005 -0.00012 3.02878 A34 3.01313 0.00005 0.00051 0.00033 0.00084 3.01398 A35 1.56009 -0.00006 0.00040 -0.00015 0.00025 1.56034 A36 1.53675 0.00007 -0.00048 0.00017 -0.00031 1.53644 A37 2.13777 -0.00003 0.00030 -0.00012 0.00019 2.13796 A38 2.05738 0.00001 -0.00019 0.00004 -0.00015 2.05723 A39 2.08593 0.00001 -0.00007 0.00005 -0.00002 2.08591 A40 2.09571 -0.00002 0.00010 -0.00009 0.00001 2.09572 A41 2.09398 0.00001 0.00001 0.00004 0.00005 2.09403 A42 2.09338 0.00001 -0.00011 0.00005 -0.00006 2.09332 A43 2.09910 -0.00000 -0.00000 0.00001 0.00001 2.09911 A44 2.08015 0.00001 -0.00019 0.00013 -0.00006 2.08009 A45 2.10374 -0.00001 0.00019 -0.00014 0.00005 2.10379 A46 2.09746 0.00000 -0.00003 0.00004 0.00001 2.09747 A47 2.08970 0.00000 -0.00007 0.00004 -0.00003 2.08967 A48 2.09602 -0.00001 0.00010 -0.00007 0.00002 2.09604 A49 2.09409 -0.00000 0.00003 -0.00003 0.00000 2.09409 A50 2.09059 0.00000 0.00001 0.00001 0.00002 2.09061 A51 2.09842 0.00000 -0.00005 0.00003 -0.00002 2.09839 A52 2.09405 0.00001 -0.00004 0.00003 -0.00001 2.09404 A53 2.09442 -0.00001 0.00008 -0.00005 0.00003 2.09445 A54 2.09470 -0.00000 -0.00004 0.00002 -0.00002 2.09468 A55 2.10257 0.00004 -0.00035 0.00020 -0.00015 2.10242 A56 2.09706 -0.00005 0.00038 -0.00027 0.00011 2.09718 A57 2.08038 0.00000 -0.00004 0.00006 0.00001 2.08040 A58 2.10182 -0.00001 0.00004 -0.00005 -0.00001 2.10181 A59 2.10331 0.00001 -0.00011 0.00010 -0.00001 2.10330 A60 2.07803 -0.00001 0.00007 -0.00005 0.00002 2.07805 A61 2.09667 0.00001 -0.00000 -0.00000 -0.00000 2.09666 A62 2.09820 -0.00001 0.00012 -0.00010 0.00002 2.09821 A63 2.08821 0.00000 -0.00013 0.00011 -0.00002 2.08820 A64 2.09549 0.00000 -0.00001 0.00002 0.00000 2.09550 A65 2.08894 -0.00000 0.00002 -0.00001 0.00001 2.08895 A66 2.09875 -0.00000 -0.00000 -0.00001 -0.00001 2.09873 A67 2.10143 -0.00001 0.00003 -0.00003 0.00000 2.10143 A68 2.08119 0.00001 -0.00003 0.00003 -0.00000 2.08119 A69 2.10041 -0.00000 0.00000 -0.00001 -0.00000 2.10041 A70 2.09045 -0.00000 -0.00001 0.00001 -0.00000 2.09045 A71 2.09567 0.00000 0.00000 -0.00000 -0.00000 2.09567 A72 2.09705 0.00000 0.00001 -0.00001 0.00000 2.09705 A73 2.12838 0.00004 0.00024 0.00002 0.00026 2.12864 A74 2.07504 -0.00006 -0.00022 -0.00003 -0.00025 2.07479 A75 2.07846 0.00002 -0.00001 0.00003 0.00002 2.07848 A76 2.10259 -0.00001 -0.00001 -0.00001 -0.00002 2.10258 A77 2.10627 0.00000 0.00005 -0.00004 0.00001 2.10628 A78 2.07432 0.00001 -0.00004 0.00005 0.00001 2.07433 A79 2.09756 -0.00000 -0.00000 -0.00001 -0.00001 2.09755 A80 2.08863 -0.00001 -0.00003 -0.00001 -0.00004 2.08859 A81 2.09680 0.00001 0.00003 0.00002 0.00005 2.09685 A82 2.09640 -0.00000 0.00002 -0.00002 -0.00000 2.09640 A83 2.08810 0.00000 -0.00003 0.00003 -0.00001 2.08810 A84 2.09868 -0.00000 0.00002 -0.00001 0.00001 2.09869 A85 2.10165 -0.00001 0.00001 -0.00001 -0.00000 2.10165 A86 2.08467 0.00000 0.00003 -0.00001 0.00002 2.08469 A87 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0.00100 D178 -3.13272 0.00000 0.00003 -0.00005 -0.00002 -3.13274 D179 3.12972 -0.00000 0.00008 -0.00009 -0.00001 3.12971 D180 -0.00403 -0.00000 0.00007 -0.00006 0.00001 -0.00402 D181 -3.10494 0.00001 -0.00087 0.00047 -0.00040 -3.10534 D182 0.02005 -0.00000 -0.00031 -0.00011 -0.00042 0.01963 D183 0.02434 -0.00001 -0.00001 -0.00015 -0.00016 0.02418 D184 -3.13386 -0.00002 0.00055 -0.00073 -0.00018 -3.13403 D185 3.10958 -0.00001 0.00088 -0.00050 0.00038 3.10996 D186 -0.02442 -0.00001 0.00089 -0.00037 0.00052 -0.02390 D187 -0.02044 0.00001 0.00006 0.00009 0.00015 -0.02029 D188 3.12874 0.00001 0.00008 0.00021 0.00029 3.12903 D189 -0.00773 0.00000 0.00001 0.00004 0.00006 -0.00768 D190 3.13332 -0.00000 0.00018 -0.00015 0.00003 3.13335 D191 -3.13297 0.00001 -0.00054 0.00061 0.00007 -3.13290 D192 0.00808 0.00001 -0.00037 0.00042 0.00005 0.00814 D193 -0.00016 0.00000 -0.00013 0.00008 -0.00005 -0.00021 D194 -3.13669 -0.00000 0.00001 -0.00005 -0.00004 -3.13673 D195 3.13390 -0.00000 -0.00014 -0.00004 -0.00018 3.13372 D196 -0.00263 -0.00001 -0.00000 -0.00018 -0.00018 -0.00281 D197 -0.01314 0.00001 -0.00008 0.00013 0.00005 -0.01309 D198 3.13826 -0.00000 0.00008 0.00001 0.00008 3.13834 D199 3.12899 0.00001 -0.00025 0.00032 0.00007 3.12906 D200 -0.00280 0.00000 -0.00009 0.00020 0.00011 -0.00269 D201 0.01705 -0.00001 0.00013 -0.00019 -0.00006 0.01699 D202 -3.13436 -0.00000 -0.00002 -0.00007 -0.00009 -3.13445 D203 -3.12963 -0.00001 -0.00001 -0.00005 -0.00006 -3.12969 D204 0.00215 0.00000 -0.00016 0.00007 -0.00009 0.00206 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014343 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-5.111745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.469076 -0.215927 -1.147526 2 6 0 -0.783532 -0.222967 -2.882297 3 1 0 -0.681684 -1.278765 -3.153035 4 1 0 -1.560135 0.192365 -3.531991 5 6 0 0.559103 0.489850 -3.108765 6 1 0 0.676148 0.646989 -4.186955 7 1 0 0.561130 1.488065 -2.655448 8 6 0 1.766256 -0.316223 -2.603482 9 1 0 2.683967 0.006743 -3.104131 10 1 0 1.617573 -1.374015 -2.841824 11 15 0 2.012046 -0.135703 -0.769734 12 46 0 0.030543 -0.182118 0.579754 13 6 0 -2.481310 -1.736940 -1.179620 14 6 0 -3.742664 -1.788657 -1.786068 15 6 0 -1.923361 -2.907055 -0.645027 16 6 0 -4.439326 -2.995553 -1.848568 17 1 0 -4.185289 -0.886169 -2.194448 18 6 0 -2.618538 -4.113101 -0.716292 19 1 0 -0.952747 -2.856924 -0.158106 20 6 0 -3.879080 -4.157572 -1.315223 21 1 0 -5.420572 -3.027490 -2.312431 22 1 0 -2.182538 -5.012689 -0.292871 23 1 0 -4.425559 -5.094668 -1.361793 24 6 0 -2.656638 1.171562 -1.160793 25 6 0 -2.409106 2.311751 -1.938778 26 6 0 -3.774564 1.151028 -0.312406 27 6 0 -3.270078 3.407384 -1.880077 28 1 0 -1.542251 2.357030 -2.589299 29 6 0 -4.635944 2.244601 -0.264268 30 1 0 -3.964036 0.291300 0.319363 31 6 0 -4.387270 3.374467 -1.044868 32 1 0 -3.066924 4.284134 -2.487545 33 1 0 -5.493283 2.215356 0.400595 34 1 0 -5.057312 4.227619 -0.998546 35 6 0 3.434004 -1.226693 -0.414489 36 6 0 3.692120 -2.379204 -1.169942 37 6 0 4.253911 -0.935225 0.688657 38 6 0 4.756725 -3.218392 -0.839058 39 1 0 3.070284 -2.633590 -2.021380 40 6 0 5.316214 -1.775572 1.012947 41 1 0 4.043688 -0.064825 1.297584 42 6 0 5.572511 -2.917060 0.251054 43 1 0 4.947178 -4.105212 -1.436195 44 1 0 5.941265 -1.539704 1.868722 45 1 0 6.401372 -3.569888 0.507833 46 6 0 2.712233 1.555712 -0.698850 47 6 0 3.990648 1.840477 -1.200158 48 6 0 1.925549 2.597186 -0.190200 49 6 0 4.471601 3.148110 -1.194729 50 1 0 4.614259 1.035383 -1.577297 51 6 0 2.406603 3.907066 -0.191833 52 1 0 0.947080 2.371012 0.221802 53 6 0 3.678622 4.183444 -0.692861 54 1 0 5.465528 3.359993 -1.577527 55 1 0 1.791536 4.706855 0.209178 56 1 0 4.056370 5.201564 -0.686628 57 6 0 -1.604219 0.026335 1.789175 58 6 0 -2.423636 -1.038493 2.173822 59 6 0 -1.918040 1.314433 2.239404 60 6 0 -3.553400 -0.816230 2.970106 61 1 0 -2.202190 -2.048427 1.846806 62 6 0 -3.041189 1.538181 3.037251 63 1 0 -1.288565 2.154774 1.962494 64 6 0 -3.870162 0.473537 3.397738 65 1 0 -4.184157 -1.655165 3.253691 66 1 0 -3.270994 2.546065 3.373336 67 1 0 -4.748588 0.646445 4.013178 68 35 0 1.460447 -0.059239 2.636974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142751 0.0683436 0.0636735 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.3066226864 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.0852352778 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24965 LenP2D= 76136. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000561 0.000138 -0.000023 Ang= 0.07 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175121 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24965 LenP2D= 76136. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000047623 -0.000182637 -0.000074150 2 6 -0.000018662 0.000010845 0.000021802 3 1 -0.000006322 0.000005847 0.000012100 4 1 0.000003245 -0.000014661 -0.000003025 5 6 0.000022651 0.000001970 0.000000155 6 1 -0.000013003 -0.000005541 0.000003140 7 1 0.000000018 -0.000031428 -0.000006694 8 6 -0.000023361 -0.000009037 0.000029836 9 1 0.000008748 0.000001399 -0.000006146 10 1 -0.000002893 0.000010477 -0.000003994 11 15 -0.000029885 0.000003645 -0.000045722 12 46 -0.000096064 0.000256361 0.000047095 13 6 -0.000027375 -0.000076318 -0.000008065 14 6 0.000041955 0.000031333 0.000035246 15 6 0.000007414 0.000060215 -0.000024612 16 6 -0.000012206 0.000045468 -0.000010818 17 1 -0.000001324 0.000014106 -0.000010155 18 6 0.000045061 -0.000014021 0.000007135 19 1 -0.000000360 -0.000015188 0.000009299 20 6 -0.000044425 -0.000030171 -0.000002574 21 1 0.000004330 0.000001456 0.000006563 22 1 0.000004153 0.000004739 -0.000000831 23 1 0.000003034 0.000009830 0.000004503 24 6 0.000025756 0.000040961 0.000008186 25 6 0.000009014 -0.000023144 0.000005305 26 6 -0.000018619 0.000001600 -0.000011517 27 6 -0.000002386 0.000004640 -0.000010413 28 1 -0.000007887 0.000012043 -0.000004398 29 6 0.000003490 -0.000007241 -0.000002295 30 1 -0.000003584 0.000002732 0.000011442 31 6 -0.000001496 0.000017276 0.000010478 32 1 -0.000004195 0.000003854 0.000001924 33 1 -0.000001276 0.000007986 -0.000002192 34 1 -0.000004760 0.000003715 0.000004603 35 6 0.000023380 -0.000017957 -0.000020452 36 6 -0.000010554 -0.000018075 0.000006878 37 6 0.000032952 0.000004739 0.000006813 38 6 0.000024263 0.000008202 0.000009773 39 1 0.000004043 0.000000365 0.000004522 40 6 -0.000003273 -0.000024950 0.000005569 41 1 0.000008559 0.000009067 -0.000009258 42 6 -0.000007034 -0.000003588 -0.000022331 43 1 0.000000134 -0.000003902 -0.000004628 44 1 0.000006729 -0.000004617 -0.000003505 45 1 0.000005230 -0.000003636 -0.000002031 46 6 -0.000027412 -0.000015948 -0.000007970 47 6 0.000002757 -0.000005231 0.000004256 48 6 -0.000002653 -0.000005086 0.000013102 49 6 0.000001568 -0.000012509 -0.000001376 50 1 -0.000001069 -0.000017781 -0.000006508 51 6 -0.000001918 0.000008500 -0.000007436 52 1 -0.000007006 0.000010196 -0.000010990 53 6 0.000000256 -0.000002918 -0.000005930 54 1 -0.000005818 -0.000006929 -0.000001439 55 1 -0.000007793 -0.000002001 -0.000005512 56 1 -0.000001272 -0.000004618 -0.000002492 57 6 -0.000065918 0.000051866 -0.000040952 58 6 0.000054733 -0.000037940 0.000004214 59 6 0.000034367 0.000010397 -0.000015952 60 6 -0.000014575 0.000008677 0.000025752 61 1 0.000003209 0.000013971 0.000024201 62 6 0.000021705 0.000001343 0.000025380 63 1 0.000004453 -0.000001685 -0.000000296 64 6 -0.000006127 -0.000001480 -0.000013771 65 1 0.000001645 0.000011190 0.000003052 66 1 -0.000001661 0.000004492 -0.000001531 67 1 0.000001575 0.000006116 0.000007511 68 35 0.000026114 -0.000101381 0.000052126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256361 RMS 0.000030820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115112 RMS 0.000018396 Search for a local minimum. Step number 46 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -9.41D-07 DEPred=-5.11D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.76D-02 DXMaxT set to 2.40D-01 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 ITU= -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00106 0.00174 0.00371 0.00468 Eigenvalues --- 0.00541 0.00624 0.00813 0.01085 0.01371 Eigenvalues --- 0.01485 0.01607 0.01675 0.01780 0.01898 Eigenvalues --- 0.01962 0.01994 0.02034 0.02046 0.02058 Eigenvalues --- 0.02067 0.02084 0.02088 0.02091 0.02100 Eigenvalues --- 0.02107 0.02111 0.02117 0.02120 0.02124 Eigenvalues --- 0.02129 0.02133 0.02134 0.02136 0.02140 Eigenvalues --- 0.02140 0.02143 0.02144 0.02145 0.02151 Eigenvalues --- 0.02152 0.02154 0.02163 0.02165 0.02170 Eigenvalues --- 0.02174 0.02184 0.02187 0.02204 0.02220 Eigenvalues --- 0.02243 0.02269 0.02381 0.02476 0.02544 Eigenvalues --- 0.02738 0.03045 0.03554 0.04167 0.04426 Eigenvalues --- 0.04629 0.04827 0.05379 0.05872 0.06404 Eigenvalues --- 0.07101 0.07502 0.08219 0.08306 0.08509 Eigenvalues --- 0.08586 0.09105 0.09873 0.10289 0.11137 Eigenvalues --- 0.12378 0.12877 0.14053 0.14836 0.15209 Eigenvalues --- 0.15660 0.15796 0.15957 0.15972 0.15985 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16006 Eigenvalues --- 0.16014 0.16023 0.16029 0.16036 0.16059 Eigenvalues --- 0.16099 0.16118 0.16185 0.16288 0.16780 Eigenvalues --- 0.16927 0.17793 0.19652 0.20401 0.21491 Eigenvalues --- 0.21876 0.21970 0.21997 0.22005 0.22012 Eigenvalues --- 0.22018 0.22050 0.22054 0.22065 0.22114 Eigenvalues --- 0.22233 0.22977 0.23043 0.23339 0.23552 Eigenvalues --- 0.23580 0.23763 0.24197 0.24263 0.24459 Eigenvalues --- 0.25460 0.26871 0.27945 0.28453 0.30448 Eigenvalues --- 0.32199 0.33724 0.33979 0.34043 0.34232 Eigenvalues --- 0.34290 0.34538 0.34783 0.35012 0.35042 Eigenvalues --- 0.35070 0.35095 0.35121 0.35156 0.35187 Eigenvalues --- 0.35243 0.35263 0.35266 0.35278 0.35285 Eigenvalues --- 0.35347 0.35374 0.35452 0.35467 0.35476 Eigenvalues --- 0.35518 0.35938 0.36026 0.36265 0.36367 Eigenvalues --- 0.36528 0.37127 0.40950 0.41339 0.41580 Eigenvalues --- 0.41678 0.41765 0.41913 0.42004 0.42102 Eigenvalues --- 0.42227 0.42594 0.43794 0.44921 0.45108 Eigenvalues --- 0.45176 0.45323 0.45567 0.45692 0.45743 Eigenvalues --- 0.45772 0.45936 0.46124 0.46207 0.46270 Eigenvalues --- 0.46348 0.46377 0.46524 0.46615 0.46792 Eigenvalues --- 0.46863 0.48302 0.55355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.79530831D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.68124 -1.08040 -0.04346 1.29535 RFO-DIIS coefs: -0.49024 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00441777 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52496 0.00004 -0.00000 0.00007 0.00006 3.52502 R2 4.32310 -0.00009 0.00033 -0.00036 -0.00003 4.32307 R3 3.45315 0.00001 0.00002 -0.00004 -0.00001 3.45314 R4 3.45133 0.00003 -0.00017 0.00020 0.00003 3.45136 R5 2.06869 0.00000 -0.00002 0.00001 -0.00001 2.06868 R6 2.06812 -0.00001 -0.00001 -0.00003 -0.00004 2.06808 R7 2.90432 0.00002 0.00012 -0.00005 0.00006 2.90439 R8 2.07086 0.00000 -0.00003 0.00001 -0.00002 2.07084 R9 2.07176 -0.00001 0.00007 -0.00003 0.00003 2.07179 R10 2.90446 0.00002 0.00012 -0.00002 0.00009 2.90455 R11 2.06763 -0.00001 0.00001 -0.00002 -0.00001 2.06762 R12 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-0.00000 -3.13045 D107 3.13273 -0.00000 0.00009 -0.00006 0.00003 3.13276 D108 -0.00361 0.00000 0.00012 -0.00007 0.00004 -0.00356 D109 -3.06651 0.00000 0.00020 -0.00014 0.00006 -3.06645 D110 0.06774 -0.00000 0.00013 -0.00018 -0.00005 0.06770 D111 -0.01052 -0.00000 -0.00007 -0.00008 -0.00015 -0.01067 D112 3.12373 -0.00001 -0.00014 -0.00012 -0.00026 3.12348 D113 3.07408 0.00000 -0.00033 0.00026 -0.00006 3.07402 D114 -0.05137 -0.00000 0.00013 -0.00008 0.00005 -0.05132 D115 0.01783 0.00000 -0.00004 0.00020 0.00015 0.01798 D116 -3.10763 -0.00000 0.00041 -0.00014 0.00027 -3.10736 D117 -0.00109 0.00000 0.00014 -0.00012 0.00002 -0.00107 D118 3.14146 0.00000 -0.00006 0.00008 0.00002 3.14148 D119 -3.13545 0.00000 0.00021 -0.00008 0.00013 -3.13532 D120 0.00710 0.00000 0.00001 0.00012 0.00013 0.00723 D121 -0.01362 0.00000 0.00008 -0.00011 -0.00003 -0.01365 D122 -3.13627 -0.00000 0.00021 -0.00015 0.00006 -3.13621 D123 3.11192 0.00000 -0.00037 0.00022 -0.00014 3.11178 D124 -0.01073 0.00000 -0.00024 0.00018 -0.00005 -0.01078 D125 0.00548 0.00000 -0.00010 0.00021 0.00011 0.00559 D126 3.14089 0.00000 -0.00009 0.00015 0.00005 3.14094 D127 -3.13707 0.00000 0.00010 0.00001 0.00010 -3.13697 D128 -0.00167 -0.00000 0.00010 -0.00005 0.00005 -0.00162 D129 0.00187 -0.00000 -0.00001 -0.00009 -0.00010 0.00177 D130 -3.13352 -0.00000 -0.00002 -0.00003 -0.00005 -3.13357 D131 3.12431 -0.00000 -0.00014 -0.00005 -0.00020 3.12412 D132 -0.01108 -0.00000 -0.00015 0.00001 -0.00014 -0.01122 D133 -3.09789 0.00000 -0.00076 -0.00021 -0.00097 -3.09886 D134 0.04534 0.00000 -0.00077 -0.00007 -0.00084 0.04451 D135 -0.01101 -0.00000 0.00009 0.00004 0.00013 -0.01088 D136 3.13222 -0.00000 0.00008 0.00018 0.00026 3.13248 D137 3.10116 -0.00000 0.00083 0.00012 0.00095 3.10211 D138 -0.01890 -0.00000 0.00093 -0.00002 0.00091 -0.01799 D139 0.01258 0.00000 -0.00002 -0.00012 -0.00013 0.01244 D140 -3.10748 -0.00000 0.00009 -0.00027 -0.00018 -3.10766 D141 0.00248 0.00000 -0.00010 0.00004 -0.00006 0.00242 D142 -3.13674 0.00000 -0.00014 0.00009 -0.00004 -3.13678 D143 -3.14073 -0.00000 -0.00009 -0.00010 -0.00019 -3.14091 D144 0.00324 0.00000 -0.00012 -0.00005 -0.00017 0.00307 D145 -0.00565 0.00000 -0.00006 0.00013 0.00007 -0.00558 D146 -3.14010 0.00000 0.00002 -0.00005 -0.00003 -3.14013 D147 3.11431 0.00000 -0.00016 0.00027 0.00011 3.11442 D148 -0.02014 0.00000 -0.00009 0.00010 0.00001 -0.02013 D149 0.00461 0.00000 0.00003 -0.00004 -0.00001 0.00460 D150 -3.14076 0.00000 0.00000 0.00005 0.00005 -3.14071 D151 -3.13937 -0.00000 0.00006 -0.00009 -0.00003 -3.13940 D152 -0.00156 -0.00000 0.00003 -0.00001 0.00003 -0.00153 D153 -0.00302 -0.00000 0.00005 -0.00005 0.00000 -0.00302 D154 -3.14083 -0.00000 0.00008 -0.00013 -0.00005 -3.14089 D155 3.13138 -0.00000 -0.00003 0.00013 0.00010 3.13148 D156 -0.00643 -0.00000 0.00000 0.00005 0.00005 -0.00638 D157 3.08495 0.00000 0.00038 0.00005 0.00043 3.08537 D158 -0.07592 -0.00000 0.00067 -0.00017 0.00050 -0.07542 D159 -0.00262 -0.00000 -0.00014 0.00013 -0.00001 -0.00263 D160 3.11970 -0.00001 0.00015 -0.00009 0.00006 3.11976 D161 -3.08069 0.00000 -0.00036 -0.00014 -0.00051 -3.08119 D162 0.08119 0.00000 -0.00057 0.00018 -0.00039 0.08080 D163 0.00819 0.00000 0.00014 -0.00023 -0.00009 0.00810 D164 -3.11311 0.00000 -0.00006 0.00009 0.00002 -3.11309 D165 -0.00373 -0.00000 0.00008 0.00001 0.00009 -0.00364 D166 3.13340 -0.00000 0.00012 -0.00005 0.00006 3.13346 D167 -3.12603 0.00001 -0.00022 0.00023 0.00002 -3.12601 D168 0.01110 0.00000 -0.00018 0.00017 -0.00001 0.01109 D169 -0.00740 0.00000 -0.00008 0.00019 0.00011 -0.00730 D170 -3.13618 0.00000 -0.00018 0.00026 0.00008 -3.13610 D171 3.11366 -0.00000 0.00012 -0.00013 -0.00001 3.11365 D172 -0.01512 0.00000 0.00002 -0.00006 -0.00004 -0.01515 D173 0.00456 0.00000 -0.00002 -0.00005 -0.00007 0.00449 D174 3.13830 -0.00000 -0.00002 -0.00000 -0.00002 3.13829 D175 -3.13255 0.00000 -0.00006 0.00001 -0.00005 -3.13260 D176 0.00119 0.00000 -0.00006 0.00006 0.00001 0.00119 D177 0.00100 -0.00000 0.00002 -0.00005 -0.00003 0.00097 D178 -3.13274 0.00000 0.00002 -0.00010 -0.00008 -3.13282 D179 3.12971 -0.00000 0.00012 -0.00012 0.00000 3.12971 D180 -0.00402 -0.00000 0.00012 -0.00017 -0.00005 -0.00408 D181 -3.10534 0.00001 -0.00066 0.00012 -0.00054 -3.10588 D182 0.01963 0.00000 -0.00032 -0.00020 -0.00052 0.01912 D183 0.02418 -0.00001 0.00014 -0.00026 -0.00012 0.02406 D184 -3.13403 -0.00002 0.00048 -0.00058 -0.00010 -3.13413 D185 3.10996 -0.00002 0.00072 -0.00015 0.00057 3.11053 D186 -0.02390 -0.00001 0.00060 0.00003 0.00063 -0.02328 D187 -0.02029 0.00001 -0.00004 0.00022 0.00018 -0.02011 D188 3.12903 0.00001 -0.00016 0.00039 0.00024 3.12926 D189 -0.00768 0.00000 -0.00009 0.00007 -0.00003 -0.00770 D190 3.13335 -0.00000 0.00002 -0.00007 -0.00005 3.13330 D191 -3.13290 0.00001 -0.00043 0.00038 -0.00005 -3.13295 D192 0.00814 0.00001 -0.00032 0.00024 -0.00007 0.00806 D193 -0.00021 0.00000 -0.00011 0.00002 -0.00009 -0.00030 D194 -3.13673 -0.00000 -0.00010 0.00000 -0.00010 -3.13683 D195 3.13372 -0.00000 0.00001 -0.00016 -0.00015 3.13357 D196 -0.00281 -0.00000 0.00002 -0.00017 -0.00016 -0.00296 D197 -0.01309 0.00001 -0.00006 0.00017 0.00012 -0.01298 D198 3.13834 -0.00000 0.00023 -0.00012 0.00011 3.13845 D199 3.12906 0.00001 -0.00017 0.00031 0.00014 3.12921 D200 -0.00269 0.00000 0.00011 0.00002 0.00013 -0.00256 D201 0.01699 -0.00001 0.00015 -0.00021 -0.00006 0.01693 D202 -3.13445 0.00000 -0.00013 0.00008 -0.00005 -3.13449 D203 -3.12969 -0.00000 0.00015 -0.00020 -0.00005 -3.12974 D204 0.00206 0.00000 -0.00014 0.00010 -0.00004 0.00202 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.022155 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-8.354632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.469460 -0.217410 -1.148065 2 6 0 -0.783553 -0.225937 -2.882722 3 1 0 -0.681704 -1.281854 -3.152967 4 1 0 -1.559729 0.189293 -3.532959 5 6 0 0.559341 0.486702 -3.108443 6 1 0 0.677233 0.643724 -4.186549 7 1 0 0.561011 1.484952 -2.655158 8 6 0 1.765900 -0.319642 -2.602027 9 1 0 2.683849 0.001324 -3.103515 10 1 0 1.616054 -1.377742 -2.838281 11 15 0 2.012162 -0.136072 -0.768643 12 46 0 0.029604 -0.177609 0.579552 13 6 0 -2.478559 -1.740562 -1.176863 14 6 0 -3.739204 -1.796504 -1.784435 15 6 0 -1.918765 -2.908044 -0.638460 16 6 0 -4.433381 -3.004977 -1.844168 17 1 0 -4.183277 -0.896071 -2.195794 18 6 0 -2.611466 -4.115665 -0.706939 19 1 0 -0.948725 -2.854552 -0.150743 20 6 0 -3.871330 -4.164347 -1.306964 21 1 0 -5.414117 -3.040202 -2.308880 22 1 0 -2.174099 -5.013191 -0.280566 23 1 0 -4.415879 -5.102670 -1.351369 24 6 0 -2.659625 1.167838 -1.164138 25 6 0 -2.413231 2.307653 -1.943038 26 6 0 -3.778381 1.146272 -0.316893 27 6 0 -3.276218 3.401800 -1.886480 28 1 0 -1.545634 2.353838 -2.592546 29 6 0 -4.641782 2.238360 -0.270899 30 1 0 -3.966927 0.286979 0.315757 31 6 0 -4.394310 3.367776 -1.052503 32 1 0 -3.073953 4.278271 -2.494646 33 1 0 -5.499721 2.208363 0.393154 34 1 0 -5.065945 4.219763 -1.007895 35 6 0 3.432966 -1.228095 -0.411692 36 6 0 3.692247 -2.380251 -1.167270 37 6 0 4.251587 -0.936729 0.692463 38 6 0 4.756682 -3.219303 -0.835408 39 1 0 3.071561 -2.634398 -2.019602 40 6 0 5.313690 -1.776926 1.017709 41 1 0 4.040449 -0.066483 1.301315 42 6 0 5.571122 -2.918123 0.255734 43 1 0 4.948056 -4.105879 -1.432611 44 1 0 5.937768 -1.541154 1.874219 45 1 0 6.399865 -3.570814 0.513238 46 6 0 2.715197 1.554287 -0.700519 47 6 0 3.993192 1.836311 -1.204441 48 6 0 1.931478 2.597523 -0.190940 49 6 0 4.476674 3.143016 -1.200683 50 1 0 4.614537 1.029840 -1.582392 51 6 0 2.415092 3.906461 -0.194134 52 1 0 0.953376 2.373443 0.223087 53 6 0 3.686679 4.180130 -0.697780 54 1 0 5.470251 3.352771 -1.585566 55 1 0 1.802376 4.707654 0.207673 56 1 0 4.066368 5.197535 -0.692819 57 6 0 -1.605542 0.032437 1.788102 58 6 0 -2.423368 -1.032517 2.175746 59 6 0 -1.921089 1.321293 2.234874 60 6 0 -3.553230 -0.809728 2.971721 61 1 0 -2.200560 -2.042991 1.851335 62 6 0 -3.044309 1.545564 3.032466 63 1 0 -1.292964 2.161809 1.955401 64 6 0 -3.871656 0.480718 3.396059 65 1 0 -4.182774 -1.648781 3.257630 66 1 0 -3.275439 2.554019 3.365933 67 1 0 -4.750111 0.654008 4.011343 68 35 0 1.457982 -0.053409 2.637823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142770 0.0683244 0.0636594 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.9719309968 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.7505710369 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24964 LenP2D= 76135. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000980 0.000155 -0.000117 Ang= 0.11 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175213 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24964 LenP2D= 76135. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000068072 -0.000152023 -0.000107741 2 6 -0.000045745 0.000011362 0.000005855 3 1 -0.000006456 0.000005451 0.000008703 4 1 0.000005804 -0.000012210 -0.000001544 5 6 0.000039129 -0.000010201 0.000014489 6 1 -0.000010624 -0.000005356 0.000005533 7 1 -0.000010503 -0.000020965 -0.000004494 8 6 -0.000033290 -0.000009243 0.000013424 9 1 0.000008890 0.000009236 -0.000008870 10 1 -0.000004142 0.000018773 0.000001418 11 15 -0.000005908 0.000051924 -0.000006399 12 46 -0.000132781 0.000124454 0.000067348 13 6 -0.000044991 -0.000053861 -0.000012438 14 6 0.000049993 0.000019762 0.000036347 15 6 -0.000002420 0.000060204 -0.000043083 16 6 -0.000007787 0.000054295 -0.000009726 17 1 -0.000000915 0.000013551 -0.000011736 18 6 0.000054289 -0.000012589 0.000016235 19 1 0.000001144 -0.000020245 0.000012460 20 6 -0.000048899 -0.000036909 -0.000003908 21 1 0.000002290 0.000000992 0.000007107 22 1 0.000001328 0.000004759 -0.000002775 23 1 0.000005699 0.000011804 0.000005683 24 6 0.000031772 0.000024203 0.000008325 25 6 -0.000000569 -0.000027534 0.000011170 26 6 -0.000011115 0.000010966 -0.000014547 27 6 0.000003467 0.000004978 -0.000012645 28 1 -0.000002517 0.000007778 -0.000005602 29 6 -0.000004485 -0.000020982 -0.000004503 30 1 -0.000012317 0.000004050 0.000011489 31 6 -0.000006177 0.000023689 0.000013804 32 1 -0.000004977 0.000003708 0.000002376 33 1 0.000001271 0.000008287 -0.000001071 34 1 -0.000005028 0.000004040 0.000002457 35 6 0.000020630 -0.000017983 -0.000034853 36 6 -0.000006202 -0.000022263 -0.000001677 37 6 0.000037762 0.000012472 0.000013861 38 6 0.000031295 0.000009917 0.000007947 39 1 0.000003937 -0.000003685 0.000008617 40 6 -0.000005507 -0.000028442 0.000007678 41 1 0.000006111 0.000002856 -0.000008746 42 6 -0.000008851 -0.000005764 -0.000025978 43 1 -0.000000248 -0.000002603 -0.000002191 44 1 0.000007252 -0.000005092 -0.000004892 45 1 0.000004757 -0.000004740 -0.000001643 46 6 -0.000021982 -0.000002828 -0.000002464 47 6 -0.000009838 0.000002355 0.000001072 48 6 0.000004881 -0.000010931 0.000011486 49 6 0.000002883 -0.000017958 0.000005033 50 1 0.000002882 -0.000025699 -0.000008892 51 6 -0.000014403 0.000016748 -0.000006017 52 1 -0.000008346 0.000004535 -0.000011450 53 6 0.000018582 -0.000005250 -0.000011639 54 1 -0.000004697 -0.000006220 -0.000003624 55 1 -0.000007098 -0.000002720 -0.000004418 56 1 -0.000003895 -0.000006147 -0.000002011 57 6 -0.000053841 0.000077813 -0.000030414 58 6 0.000056898 -0.000038513 0.000011490 59 6 0.000033079 0.000014869 -0.000007596 60 6 -0.000011113 0.000013424 0.000028004 61 1 0.000005314 0.000010238 0.000030315 62 6 0.000029364 0.000007693 0.000015801 63 1 0.000001089 -0.000001512 -0.000003721 64 6 -0.000009627 -0.000002620 -0.000010379 65 1 0.000001623 0.000006482 -0.000000061 66 1 -0.000000536 0.000003604 0.000000054 67 1 0.000004355 0.000008665 0.000006172 68 35 0.000021990 -0.000076852 0.000042000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152023 RMS 0.000027750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124325 RMS 0.000019983 Search for a local minimum. Step number 47 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -9.22D-07 DEPred=-8.35D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.88D-02 DXMaxT set to 2.40D-01 ITU= 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 ITU= 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00094 0.00172 0.00343 0.00447 Eigenvalues --- 0.00546 0.00637 0.00803 0.01089 0.01368 Eigenvalues --- 0.01492 0.01605 0.01675 0.01784 0.01897 Eigenvalues --- 0.01967 0.01981 0.02035 0.02049 0.02056 Eigenvalues --- 0.02067 0.02084 0.02087 0.02094 0.02100 Eigenvalues --- 0.02106 0.02112 0.02116 0.02121 0.02124 Eigenvalues --- 0.02130 0.02134 0.02135 0.02136 0.02139 Eigenvalues --- 0.02141 0.02143 0.02144 0.02145 0.02151 Eigenvalues --- 0.02152 0.02155 0.02163 0.02165 0.02173 Eigenvalues --- 0.02177 0.02183 0.02188 0.02201 0.02218 Eigenvalues --- 0.02242 0.02277 0.02376 0.02452 0.02561 Eigenvalues --- 0.02724 0.03064 0.03557 0.04180 0.04491 Eigenvalues --- 0.04630 0.04837 0.05349 0.05875 0.06569 Eigenvalues --- 0.07099 0.07505 0.08170 0.08307 0.08475 Eigenvalues --- 0.08593 0.09100 0.09875 0.10303 0.11285 Eigenvalues --- 0.12378 0.12957 0.14091 0.14871 0.15242 Eigenvalues --- 0.15647 0.15822 0.15955 0.15977 0.15984 Eigenvalues --- 0.15993 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16014 0.16023 0.16029 0.16035 0.16059 Eigenvalues --- 0.16098 0.16127 0.16188 0.16287 0.16768 Eigenvalues --- 0.17009 0.17811 0.19995 0.20431 0.21516 Eigenvalues --- 0.21875 0.21968 0.22000 0.22005 0.22013 Eigenvalues --- 0.22018 0.22050 0.22054 0.22067 0.22114 Eigenvalues --- 0.22242 0.22894 0.23034 0.23410 0.23560 Eigenvalues --- 0.23577 0.23775 0.24102 0.24308 0.24488 Eigenvalues --- 0.25466 0.26883 0.28029 0.28454 0.30291 Eigenvalues --- 0.31973 0.33724 0.33982 0.34050 0.34233 Eigenvalues --- 0.34314 0.34542 0.34785 0.35013 0.35042 Eigenvalues --- 0.35071 0.35095 0.35123 0.35160 0.35188 Eigenvalues --- 0.35243 0.35262 0.35266 0.35278 0.35287 Eigenvalues --- 0.35350 0.35374 0.35455 0.35466 0.35477 Eigenvalues --- 0.35520 0.35942 0.36010 0.36263 0.36352 Eigenvalues --- 0.36540 0.37284 0.40979 0.41375 0.41599 Eigenvalues --- 0.41685 0.41760 0.41916 0.42024 0.42087 Eigenvalues --- 0.42231 0.42534 0.43860 0.44925 0.45080 Eigenvalues --- 0.45178 0.45327 0.45558 0.45708 0.45760 Eigenvalues --- 0.45771 0.45933 0.46132 0.46206 0.46270 Eigenvalues --- 0.46349 0.46385 0.46557 0.46613 0.46805 Eigenvalues --- 0.46834 0.48754 0.54650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.26671494D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97757 -2.00000 0.74458 0.06476 0.21309 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00461236 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52502 0.00005 0.00002 0.00008 0.00009 3.52512 R2 4.32307 -0.00012 -0.00030 -0.00013 -0.00043 4.32264 R3 3.45314 -0.00001 0.00001 -0.00002 -0.00001 3.45313 R4 3.45136 0.00001 0.00015 -0.00012 0.00003 3.45139 R5 2.06868 0.00000 0.00000 -0.00001 -0.00001 2.06867 R6 2.06808 -0.00000 -0.00003 0.00000 -0.00003 2.06806 R7 2.90439 0.00003 0.00002 0.00007 0.00009 2.90448 R8 2.07084 0.00000 -0.00000 -0.00002 -0.00002 2.07082 R9 2.07179 -0.00001 -0.00000 0.00005 0.00005 2.07184 R10 2.90455 0.00003 0.00004 0.00009 0.00013 2.90468 R11 2.06762 -0.00001 -0.00002 0.00001 -0.00001 2.06761 R12 2.06823 -0.00001 -0.00003 -0.00001 -0.00003 2.06820 R13 3.51288 0.00001 0.00006 0.00003 0.00009 3.51297 R14 4.53136 -0.00007 0.00003 -0.00007 -0.00004 4.53132 R15 3.45288 -0.00004 -0.00002 0.00007 0.00005 3.45294 R16 3.46197 0.00001 0.00005 -0.00003 0.00002 3.46199 R17 3.86282 -0.00000 -0.00005 0.00004 -0.00000 3.86282 R18 4.74023 -0.00001 -0.00005 0.00044 0.00039 4.74061 R19 2.64663 0.00004 0.00006 0.00006 0.00013 2.64675 R20 2.64984 -0.00002 -0.00008 -0.00000 -0.00008 2.64976 R21 2.63605 -0.00002 -0.00004 -0.00001 -0.00004 2.63601 R22 2.05033 0.00001 0.00002 0.00001 0.00003 2.05036 R23 2.63403 0.00003 0.00004 0.00001 0.00005 2.63408 R24 2.05425 0.00000 -0.00000 0.00002 0.00001 2.05426 R25 2.63793 0.00003 0.00006 0.00001 0.00007 2.63800 R26 2.05193 0.00000 0.00001 0.00000 0.00001 2.05194 R27 2.63863 -0.00003 -0.00005 -0.00002 -0.00007 2.63855 R28 2.05158 -0.00000 -0.00000 -0.00000 -0.00001 2.05158 R29 2.05186 -0.00000 -0.00000 0.00000 0.00000 2.05186 R30 2.65005 -0.00002 -0.00003 -0.00001 -0.00004 2.65001 R31 2.65229 -0.00001 0.00001 -0.00004 -0.00003 2.65226 R32 2.63554 0.00001 0.00002 -0.00000 0.00001 2.63556 R33 2.04991 -0.00000 0.00001 0.00002 0.00003 2.04994 R34 2.63224 -0.00001 0.00000 -0.00001 -0.00001 2.63223 R35 2.04770 -0.00000 -0.00001 0.00001 0.00000 2.04770 R36 2.63669 -0.00001 -0.00001 0.00002 0.00000 2.63670 R37 2.05188 0.00000 0.00000 -0.00000 -0.00000 2.05188 R38 2.63732 0.00002 0.00001 -0.00000 0.00001 2.63733 R39 2.05096 0.00000 -0.00000 0.00000 0.00000 2.05097 R40 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R41 2.64939 0.00001 0.00000 0.00000 0.00001 2.64939 R42 2.65518 -0.00003 -0.00001 0.00001 0.00000 2.65518 R43 2.63694 -0.00002 -0.00001 0.00001 0.00000 2.63694 R44 2.04956 0.00001 0.00001 -0.00003 -0.00002 2.04954 R45 2.63193 0.00001 0.00001 -0.00000 0.00000 2.63194 R46 2.04633 0.00001 0.00001 -0.00001 -0.00001 2.04632 R47 2.63521 0.00002 0.00001 -0.00001 0.00001 2.63522 R48 2.05215 -0.00000 -0.00001 0.00000 -0.00000 2.05215 R49 2.63832 -0.00001 -0.00001 -0.00000 -0.00001 2.63831 R50 2.05161 -0.00000 -0.00000 0.00000 -0.00000 2.05161 R51 2.05201 -0.00000 -0.00000 0.00000 -0.00000 2.05201 R52 2.65017 -0.00001 -0.00000 -0.00000 -0.00001 2.65016 R53 2.64712 0.00001 -0.00001 -0.00001 -0.00003 2.64709 R54 2.63293 -0.00001 0.00001 -0.00003 -0.00002 2.63291 R55 2.05217 0.00000 0.00001 -0.00001 0.00000 2.05217 R56 2.63697 0.00002 0.00001 0.00001 0.00002 2.63699 R57 2.05130 -0.00001 0.00000 0.00001 0.00001 2.05131 R58 2.64062 0.00001 -0.00000 0.00002 0.00002 2.64065 R59 2.05218 0.00000 0.00000 0.00000 0.00001 2.05219 R60 2.63580 -0.00002 0.00001 -0.00000 0.00000 2.63581 R61 2.05171 0.00000 0.00000 -0.00000 0.00000 2.05171 R62 2.05216 -0.00000 -0.00000 0.00000 0.00000 2.05216 R63 2.64105 0.00004 0.00005 0.00005 0.00010 2.64115 R64 2.64583 0.00002 -0.00004 0.00001 -0.00003 2.64580 R65 2.64548 -0.00003 -0.00005 -0.00003 -0.00007 2.64541 R66 2.04924 0.00002 -0.00002 0.00003 0.00001 2.04924 R67 2.63756 0.00001 0.00001 0.00003 0.00004 2.63759 R68 2.05200 -0.00000 -0.00000 0.00002 0.00002 2.05202 R69 2.63663 0.00000 0.00000 0.00002 0.00003 2.63666 R70 2.05458 -0.00000 -0.00001 -0.00000 -0.00001 2.05457 R71 2.63927 -0.00000 -0.00002 -0.00001 -0.00003 2.63923 R72 2.05416 0.00000 0.00001 -0.00001 0.00000 2.05416 R73 2.05302 -0.00000 -0.00001 0.00000 -0.00001 2.05301 A1 2.05037 -0.00006 -0.00023 -0.00026 -0.00048 2.04988 A2 1.75645 0.00002 0.00002 0.00036 0.00037 1.75682 A3 1.80791 0.00004 -0.00003 -0.00007 -0.00010 1.80782 A4 1.96955 0.00002 0.00006 -0.00024 -0.00018 1.96936 A5 2.00475 0.00002 0.00028 0.00022 0.00049 2.00525 A6 1.84649 -0.00003 -0.00013 0.00004 -0.00009 1.84640 A7 1.84231 0.00001 0.00021 0.00010 0.00031 1.84262 A8 1.86502 -0.00002 -0.00002 0.00014 0.00012 1.86514 A9 2.04400 0.00002 -0.00034 -0.00030 -0.00064 2.04336 A10 1.86010 0.00000 0.00001 -0.00004 -0.00002 1.86008 A11 1.90678 -0.00002 0.00004 0.00009 0.00014 1.90692 A12 1.93532 0.00001 0.00012 0.00003 0.00015 1.93547 A13 1.88066 0.00000 0.00015 0.00004 0.00020 1.88086 A14 1.94207 -0.00000 -0.00012 -0.00001 -0.00013 1.94194 A15 1.97605 0.00002 -0.00008 -0.00008 -0.00015 1.97589 A16 1.85056 0.00001 0.00007 0.00001 0.00008 1.85064 A17 1.89111 -0.00001 0.00001 0.00000 0.00001 1.89112 A18 1.91798 -0.00001 -0.00002 0.00003 0.00001 1.91800 A19 1.93230 0.00002 0.00007 -0.00000 0.00007 1.93237 A20 1.90560 -0.00002 -0.00004 -0.00003 -0.00006 1.90554 A21 1.95750 -0.00002 -0.00009 -0.00004 -0.00013 1.95737 A22 1.87500 -0.00000 0.00003 -0.00003 -0.00001 1.87499 A23 1.88802 0.00001 0.00002 0.00010 0.00011 1.88813 A24 1.90340 0.00002 0.00001 0.00001 0.00002 1.90342 A25 2.03004 -0.00003 -0.00018 -0.00042 -0.00060 2.02944 A26 1.80973 0.00006 -0.00007 0.00024 0.00018 1.80990 A27 1.75039 -0.00000 0.00002 0.00016 0.00018 1.75057 A28 2.12083 -0.00006 0.00034 -0.00009 0.00025 2.12108 A29 1.88847 0.00004 -0.00003 0.00047 0.00044 1.88891 A30 1.81912 -0.00000 -0.00014 -0.00031 -0.00045 1.81867 A31 1.68855 0.00009 0.00029 0.00045 0.00075 1.68930 A32 1.49483 -0.00010 0.00005 -0.00016 -0.00010 1.49473 A33 3.02896 -0.00003 0.00030 -0.00057 -0.00028 3.02868 A34 3.01509 0.00003 0.00012 0.00059 0.00071 3.01581 A35 1.56048 -0.00006 -0.00024 0.00048 0.00023 1.56071 A36 1.53607 0.00007 0.00004 -0.00062 -0.00059 1.53549 A37 2.13791 -0.00005 -0.00026 0.00005 -0.00021 2.13770 A38 2.05724 0.00004 0.00019 -0.00004 0.00015 2.05740 A39 2.08593 0.00001 0.00006 -0.00001 0.00005 2.08598 A40 2.09568 -0.00001 -0.00005 -0.00001 -0.00007 2.09562 A41 2.09409 -0.00000 -0.00001 0.00002 0.00001 2.09410 A42 2.09330 0.00001 0.00006 -0.00001 0.00005 2.09335 A43 2.09911 -0.00001 -0.00002 0.00000 -0.00001 2.09910 A44 2.08006 0.00003 0.00006 0.00002 0.00009 2.08015 A45 2.10382 -0.00002 -0.00005 -0.00002 -0.00007 2.10375 A46 2.09748 -0.00000 -0.00000 0.00001 0.00001 2.09749 A47 2.08967 0.00001 0.00003 0.00002 0.00005 2.08972 A48 2.09604 -0.00001 -0.00003 -0.00003 -0.00006 2.09598 A49 2.09407 0.00000 -0.00001 0.00000 -0.00001 2.09406 A50 2.09065 -0.00001 0.00000 -0.00001 -0.00001 2.09064 A51 2.09837 0.00000 0.00001 0.00001 0.00002 2.09839 A52 2.09406 0.00001 0.00003 0.00001 0.00003 2.09409 A53 2.09447 -0.00001 -0.00003 -0.00002 -0.00005 2.09442 A54 2.09465 0.00000 0.00000 0.00002 0.00002 2.09466 A55 2.10234 0.00003 0.00012 0.00002 0.00013 2.10248 A56 2.09724 -0.00003 -0.00009 -0.00007 -0.00016 2.09709 A57 2.08039 0.00000 -0.00002 0.00005 0.00003 2.08042 A58 2.10181 -0.00000 0.00001 -0.00004 -0.00003 2.10178 A59 2.10330 0.00001 0.00002 0.00004 0.00006 2.10336 A60 2.07805 -0.00001 -0.00003 0.00000 -0.00003 2.07802 A61 2.09667 0.00001 0.00001 -0.00000 0.00001 2.09668 A62 2.09823 -0.00002 -0.00002 -0.00006 -0.00007 2.09816 A63 2.08817 0.00001 0.00001 0.00006 0.00006 2.08824 A64 2.09550 0.00000 0.00000 0.00001 0.00001 2.09551 A65 2.08896 -0.00000 0.00000 -0.00001 -0.00001 2.08896 A66 2.09872 -0.00000 -0.00000 -0.00000 -0.00001 2.09871 A67 2.10143 -0.00001 -0.00001 -0.00001 -0.00002 2.10140 A68 2.08119 0.00001 0.00001 0.00001 0.00002 2.08121 A69 2.10041 0.00000 0.00000 0.00000 0.00000 2.10041 A70 2.09045 -0.00000 -0.00000 0.00001 0.00000 2.09045 A71 2.09566 0.00000 -0.00001 0.00000 -0.00000 2.09566 A72 2.09706 0.00000 0.00001 -0.00001 0.00000 2.09706 A73 2.12901 0.00003 0.00007 0.00022 0.00028 2.12929 A74 2.07445 -0.00004 -0.00006 -0.00019 -0.00025 2.07420 A75 2.07851 0.00001 0.00002 -0.00002 -0.00000 2.07851 A76 2.10255 -0.00001 -0.00001 -0.00000 -0.00001 2.10254 A77 2.10628 0.00001 -0.00000 0.00001 0.00001 2.10629 A78 2.07435 -0.00000 0.00001 -0.00001 0.00000 2.07435 A79 2.09754 0.00000 -0.00001 0.00002 0.00002 2.09756 A80 2.08851 -0.00001 -0.00003 -0.00003 -0.00006 2.08846 A81 2.09693 0.00000 0.00004 0.00000 0.00004 2.09697 A82 2.09640 0.00000 -0.00000 0.00001 0.00001 2.09641 A83 2.08810 0.00000 0.00001 -0.00000 0.00001 2.08811 A84 2.09868 -0.00000 -0.00001 -0.00001 -0.00002 2.09866 A85 2.10164 -0.00001 -0.00000 -0.00001 -0.00001 2.10163 A86 2.08471 -0.00000 -0.00001 0.00001 0.00000 2.08471 A87 2.09681 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-0.00005 0.00005 -0.00000 -3.13282 D179 3.12971 -0.00000 -0.00003 -0.00007 -0.00010 3.12961 D180 -0.00408 -0.00000 -0.00006 -0.00001 -0.00007 -0.00415 D181 -3.10588 0.00002 -0.00000 0.00025 0.00025 -3.10563 D182 0.01912 0.00001 -0.00000 0.00005 0.00004 0.01916 D183 0.02406 -0.00001 -0.00005 0.00002 -0.00003 0.02403 D184 -3.13413 -0.00002 -0.00006 -0.00018 -0.00024 -3.13437 D185 3.11053 -0.00002 -0.00000 -0.00020 -0.00021 3.11032 D186 -0.02328 -0.00002 -0.00004 -0.00013 -0.00017 -0.02344 D187 -0.02011 0.00001 0.00005 0.00002 0.00007 -0.02005 D188 3.12926 0.00001 0.00002 0.00009 0.00011 3.12937 D189 -0.00770 0.00000 0.00000 -0.00006 -0.00005 -0.00776 D190 3.13330 -0.00000 -0.00006 0.00000 -0.00006 3.13325 D191 -3.13295 0.00002 0.00001 0.00015 0.00015 -3.13279 D192 0.00806 0.00001 -0.00006 0.00021 0.00015 0.00821 D193 -0.00030 0.00000 0.00000 -0.00002 -0.00002 -0.00031 D194 -3.13683 0.00000 -0.00002 -0.00005 -0.00007 -3.13690 D195 3.13357 -0.00000 0.00004 -0.00009 -0.00006 3.13351 D196 -0.00296 -0.00000 0.00001 -0.00012 -0.00011 -0.00307 D197 -0.01298 0.00001 0.00005 0.00005 0.00010 -0.01287 D198 3.13845 -0.00000 -0.00006 0.00009 0.00004 3.13848 D199 3.12921 0.00001 0.00011 -0.00001 0.00011 3.12931 D200 -0.00256 -0.00000 0.00001 0.00003 0.00004 -0.00252 D201 0.01693 -0.00001 -0.00005 -0.00002 -0.00007 0.01686 D202 -3.13449 0.00000 0.00005 -0.00006 -0.00000 -3.13450 D203 -3.12974 -0.00001 -0.00003 0.00001 -0.00002 -3.12976 D204 0.00202 0.00000 0.00008 -0.00003 0.00005 0.00207 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021209 0.001800 NO RMS Displacement 0.004614 0.001200 NO Predicted change in Energy=-5.071315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.470215 -0.219170 -1.147673 2 6 0 -0.784069 -0.230212 -2.882274 3 1 0 -0.681109 -1.286429 -3.150898 4 1 0 -1.560392 0.183273 -3.533424 5 6 0 0.558278 0.483503 -3.108179 6 1 0 0.676202 0.640510 -4.186274 7 1 0 0.559069 1.481785 -2.654905 8 6 0 1.765414 -0.321934 -2.601479 9 1 0 2.683021 -0.001334 -3.103813 10 1 0 1.615691 -1.380318 -2.836449 11 15 0 2.012362 -0.136159 -0.768360 12 46 0 0.029257 -0.173008 0.579131 13 6 0 -2.476477 -1.744264 -1.172545 14 6 0 -3.736470 -1.804193 -1.781241 15 6 0 -1.915156 -2.909107 -0.630138 16 6 0 -4.428331 -3.014100 -1.838212 17 1 0 -4.181818 -0.905699 -2.195490 18 6 0 -2.605622 -4.118195 -0.695809 19 1 0 -0.945649 -2.852548 -0.141697 20 6 0 -3.864702 -4.170902 -1.297046 21 1 0 -5.408505 -3.052546 -2.303864 22 1 0 -2.167086 -5.013671 -0.266346 23 1 0 -4.407511 -5.110331 -1.339342 24 6 0 -2.663097 1.163719 -1.167146 25 6 0 -2.419178 2.302081 -1.948910 26 6 0 -3.781696 1.141883 -0.319725 27 6 0 -3.284538 3.394498 -1.895038 28 1 0 -1.551678 2.348575 -2.598550 29 6 0 -4.647390 2.232254 -0.276298 30 1 0 -3.968276 0.283732 0.315057 31 6 0 -4.402460 3.360190 -1.060843 32 1 0 -3.084220 4.269864 -2.505434 33 1 0 -5.505125 2.202147 0.388016 34 1 0 -5.075925 4.210837 -1.018334 35 6 0 3.431617 -1.229739 -0.409870 36 6 0 3.690800 -2.382239 -1.164966 37 6 0 4.249550 -0.938597 0.694855 38 6 0 4.754430 -3.221879 -0.832001 39 1 0 3.070673 -2.636202 -2.017748 40 6 0 5.310837 -1.779395 1.021214 41 1 0 4.038495 -0.067990 1.303213 42 6 0 5.568158 -2.920948 0.259745 43 1 0 4.945756 -4.108723 -1.428818 44 1 0 5.934348 -1.543801 1.878186 45 1 0 6.396265 -3.574112 0.518090 46 6 0 2.718588 1.552967 -0.702492 47 6 0 3.997221 1.831631 -1.206658 48 6 0 1.937107 2.598416 -0.194054 49 6 0 4.483490 3.137293 -1.204425 50 1 0 4.616863 1.023334 -1.583505 51 6 0 2.423519 3.906321 -0.198767 52 1 0 0.958564 2.376906 0.220330 53 6 0 3.695685 4.176678 -0.702744 54 1 0 5.477523 3.344475 -1.589536 55 1 0 1.812572 4.709300 0.202172 56 1 0 4.077536 5.193279 -0.698958 57 6 0 -1.605769 0.039277 1.787451 58 6 0 -2.422452 -1.025603 2.177890 59 6 0 -1.922774 1.328957 2.230746 60 6 0 -3.552566 -0.801957 2.973202 61 1 0 -2.198592 -2.036652 1.855991 62 6 0 -3.046279 1.554052 3.027738 63 1 0 -1.295640 2.169470 1.949004 64 6 0 -3.872414 0.489257 3.394163 65 1 0 -4.181222 -1.640932 3.261266 66 1 0 -3.278522 2.563127 3.358546 67 1 0 -4.751066 0.663195 4.008975 68 35 0 1.456634 -0.046928 2.638232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142885 0.0683044 0.0636400 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.6411546757 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.4198127021 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24960 LenP2D= 76125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001090 0.000058 -0.000064 Ang= 0.13 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175281 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24960 LenP2D= 76125. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000069756 -0.000089030 -0.000068504 2 6 -0.000048468 0.000007846 -0.000017473 3 1 -0.000007607 0.000002039 0.000004852 4 1 0.000002601 -0.000005821 -0.000000162 5 6 0.000035240 -0.000025794 0.000018609 6 1 -0.000005364 -0.000003143 0.000007027 7 1 -0.000012558 -0.000008623 0.000002016 8 6 -0.000029468 -0.000000204 -0.000005677 9 1 0.000005861 0.000008813 -0.000011758 10 1 -0.000003880 0.000015261 0.000007701 11 15 0.000017202 0.000090961 0.000030292 12 46 -0.000173163 -0.000009225 -0.000015226 13 6 -0.000034478 -0.000005775 -0.000013290 14 6 0.000023840 0.000000132 0.000019625 15 6 -0.000012556 0.000030392 -0.000020427 16 6 -0.000000280 0.000040125 -0.000003106 17 1 -0.000001681 0.000008419 -0.000003828 18 6 0.000038115 -0.000004706 0.000003969 19 1 0.000003365 -0.000015088 0.000009517 20 6 -0.000027076 -0.000023585 0.000000374 21 1 -0.000000103 0.000004012 0.000002755 22 1 0.000000146 0.000003404 -0.000001917 23 1 0.000004431 0.000010785 0.000005872 24 6 0.000017692 -0.000000356 0.000011540 25 6 -0.000007771 -0.000014594 0.000007681 26 6 -0.000001461 0.000015730 -0.000016505 27 6 0.000002605 0.000003481 -0.000015061 28 1 0.000002513 0.000001188 -0.000005308 29 6 -0.000004655 -0.000017641 -0.000001391 30 1 -0.000008908 0.000011193 0.000008538 31 6 -0.000007604 0.000020750 0.000013045 32 1 -0.000004247 0.000004870 0.000002820 33 1 0.000001225 0.000007584 0.000002156 34 1 -0.000005606 0.000004844 0.000000637 35 6 0.000027914 -0.000023505 -0.000024858 36 6 0.000003162 -0.000023137 -0.000015008 37 6 0.000029495 0.000007447 0.000014651 38 6 0.000026382 0.000004781 0.000004536 39 1 0.000002449 -0.000002675 0.000012843 40 6 0.000002342 -0.000023732 0.000001094 41 1 0.000006261 -0.000001134 -0.000016697 42 6 -0.000005478 -0.000008342 -0.000015538 43 1 0.000000814 -0.000001966 -0.000000628 44 1 0.000006025 -0.000003726 -0.000004464 45 1 0.000003592 -0.000005013 -0.000001642 46 6 -0.000015835 -0.000002925 -0.000000656 47 6 -0.000015732 0.000009271 0.000000206 48 6 0.000012949 -0.000004843 0.000010602 49 6 0.000004880 -0.000011081 0.000004330 50 1 0.000005390 -0.000023963 -0.000007437 51 6 -0.000019128 0.000011420 -0.000006162 52 1 -0.000004212 -0.000005212 -0.000009514 53 6 0.000020217 -0.000006839 -0.000010767 54 1 -0.000003346 -0.000006359 -0.000006837 55 1 -0.000005748 -0.000003635 -0.000002443 56 1 -0.000005201 -0.000006773 -0.000001468 57 6 0.000000874 0.000068793 0.000001355 58 6 0.000028351 -0.000010716 0.000014557 59 6 0.000026948 0.000010674 0.000000649 60 6 -0.000001989 0.000008317 0.000010621 61 1 0.000006402 0.000008432 0.000020438 62 6 0.000013731 0.000008757 0.000009311 63 1 0.000000755 -0.000003074 -0.000000287 64 6 -0.000007112 -0.000004141 -0.000004880 65 1 0.000003527 0.000002613 -0.000001334 66 1 0.000001914 0.000003800 0.000001046 67 1 0.000007018 0.000008902 0.000004938 68 35 0.000014733 -0.000038657 0.000060052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173163 RMS 0.000022002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086702 RMS 0.000015753 Search for a local minimum. Step number 48 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -6.77D-07 DEPred=-5.07D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.84D-02 DXMaxT set to 2.40D-01 ITU= 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00095 0.00175 0.00314 0.00443 Eigenvalues --- 0.00557 0.00698 0.00784 0.01099 0.01347 Eigenvalues --- 0.01489 0.01616 0.01676 0.01790 0.01899 Eigenvalues --- 0.01973 0.01976 0.02036 0.02049 0.02057 Eigenvalues --- 0.02068 0.02082 0.02088 0.02093 0.02100 Eigenvalues --- 0.02106 0.02112 0.02118 0.02122 0.02123 Eigenvalues --- 0.02129 0.02134 0.02135 0.02136 0.02139 Eigenvalues --- 0.02141 0.02143 0.02144 0.02146 0.02151 Eigenvalues --- 0.02153 0.02155 0.02163 0.02165 0.02173 Eigenvalues --- 0.02176 0.02184 0.02188 0.02201 0.02217 Eigenvalues --- 0.02242 0.02282 0.02368 0.02424 0.02567 Eigenvalues --- 0.02713 0.03064 0.03521 0.04166 0.04514 Eigenvalues --- 0.04642 0.04825 0.05327 0.05882 0.06517 Eigenvalues --- 0.07125 0.07488 0.08164 0.08391 0.08504 Eigenvalues --- 0.08606 0.09098 0.09831 0.10510 0.11332 Eigenvalues --- 0.12371 0.12949 0.14096 0.14928 0.15184 Eigenvalues --- 0.15647 0.15800 0.15952 0.15977 0.15986 Eigenvalues --- 0.15993 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16014 0.16021 0.16030 0.16033 0.16062 Eigenvalues --- 0.16089 0.16136 0.16194 0.16262 0.16765 Eigenvalues --- 0.16980 0.17816 0.20285 0.20888 0.21545 Eigenvalues --- 0.21879 0.21950 0.22000 0.22005 0.22010 Eigenvalues --- 0.22016 0.22048 0.22053 0.22076 0.22118 Eigenvalues --- 0.22495 0.22665 0.23127 0.23446 0.23573 Eigenvalues --- 0.23608 0.23816 0.24149 0.24437 0.24570 Eigenvalues --- 0.25475 0.26804 0.27913 0.28129 0.29050 Eigenvalues --- 0.32225 0.33704 0.33986 0.34057 0.34230 Eigenvalues --- 0.34309 0.34542 0.34789 0.35016 0.35043 Eigenvalues --- 0.35069 0.35095 0.35115 0.35139 0.35188 Eigenvalues --- 0.35228 0.35244 0.35266 0.35278 0.35279 Eigenvalues --- 0.35292 0.35354 0.35443 0.35465 0.35477 Eigenvalues --- 0.35522 0.35931 0.36009 0.36209 0.36301 Eigenvalues --- 0.36424 0.37624 0.40925 0.41085 0.41508 Eigenvalues --- 0.41687 0.41774 0.41912 0.42014 0.42100 Eigenvalues --- 0.42208 0.42397 0.43131 0.44790 0.44982 Eigenvalues --- 0.45181 0.45330 0.45537 0.45648 0.45743 Eigenvalues --- 0.45771 0.45934 0.46130 0.46200 0.46264 Eigenvalues --- 0.46353 0.46388 0.46571 0.46621 0.46699 Eigenvalues --- 0.46828 0.47520 0.50563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.18913113D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03226 0.89861 -2.00000 1.00064 0.06850 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00383499 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52512 0.00003 0.00002 0.00007 0.00009 3.52520 R2 4.32264 -0.00008 -0.00022 -0.00022 -0.00044 4.32220 R3 3.45313 -0.00002 0.00004 -0.00009 -0.00006 3.45307 R4 3.45139 0.00001 0.00015 -0.00010 0.00005 3.45144 R5 2.06867 0.00000 0.00000 -0.00001 -0.00000 2.06867 R6 2.06806 -0.00000 -0.00002 -0.00000 -0.00002 2.06803 R7 2.90448 0.00001 0.00003 0.00000 0.00003 2.90451 R8 2.07082 0.00000 -0.00000 -0.00000 -0.00000 2.07082 R9 2.07184 -0.00001 -0.00000 0.00002 0.00002 2.07186 R10 2.90468 0.00001 0.00004 0.00003 0.00007 2.90475 R11 2.06761 -0.00001 -0.00002 0.00000 -0.00001 2.06760 R12 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-3.13066 D107 3.13271 -0.00000 0.00002 -0.00004 -0.00002 3.13270 D108 -0.00359 -0.00000 0.00001 -0.00004 -0.00003 -0.00361 D109 -3.06661 0.00000 -0.00021 0.00009 -0.00011 -3.06672 D110 0.06747 0.00000 -0.00021 0.00008 -0.00013 0.06734 D111 -0.01075 -0.00000 -0.00007 -0.00003 -0.00010 -0.01085 D112 3.12333 -0.00000 -0.00008 -0.00004 -0.00012 3.12321 D113 3.07407 -0.00000 0.00026 -0.00018 0.00008 3.07415 D114 -0.05122 -0.00000 0.00003 -0.00001 0.00001 -0.05121 D115 0.01794 0.00000 0.00012 -0.00005 0.00006 0.01801 D116 -3.10735 0.00000 -0.00012 0.00011 -0.00000 -3.10736 D117 -0.00098 -0.00000 -0.00003 0.00005 0.00002 -0.00095 D118 3.14153 0.00000 0.00007 0.00000 0.00007 -3.14159 D119 -3.13517 -0.00000 -0.00002 0.00007 0.00005 -3.13512 D120 0.00734 0.00000 0.00007 0.00002 0.00009 0.00743 D121 -0.01351 -0.00000 -0.00006 0.00011 0.00005 -0.01346 D122 -3.13608 -0.00000 -0.00007 0.00008 0.00002 -3.13606 D123 3.11188 0.00000 0.00017 -0.00006 0.00011 3.11200 D124 -0.01069 -0.00000 0.00017 -0.00008 0.00008 -0.01061 D125 0.00561 0.00000 0.00008 0.00001 0.00009 0.00570 D126 3.14093 0.00000 0.00008 -0.00005 0.00003 3.14097 D127 -3.13690 0.00000 -0.00001 0.00006 0.00004 -3.13686 D128 -0.00158 -0.00000 -0.00001 0.00000 -0.00001 -0.00159 D129 0.00163 -0.00000 -0.00004 -0.00009 -0.00012 0.00151 D130 -3.13368 -0.00000 -0.00004 -0.00003 -0.00007 -3.13375 D131 3.12400 -0.00000 -0.00003 -0.00006 -0.00009 3.12390 D132 -0.01132 0.00000 -0.00004 -0.00001 -0.00004 -0.01136 D133 -3.09935 0.00001 -0.00032 0.00017 -0.00014 -3.09950 D134 0.04400 0.00001 -0.00030 0.00017 -0.00012 0.04387 D135 -0.01082 -0.00000 0.00006 0.00006 0.00011 -0.01070 D136 3.13253 -0.00000 0.00008 0.00005 0.00013 3.13267 D137 3.10258 -0.00001 0.00029 -0.00018 0.00012 3.10270 D138 -0.01758 -0.00001 0.00011 -0.00006 0.00004 -0.01753 D139 0.01235 0.00000 -0.00008 -0.00007 -0.00015 0.01221 D140 -3.10780 0.00001 -0.00026 0.00004 -0.00022 -3.10802 D141 0.00240 0.00000 -0.00002 -0.00000 -0.00002 0.00238 D142 -3.13679 0.00000 0.00000 0.00002 0.00002 -3.13677 D143 -3.14092 0.00000 -0.00004 0.00000 -0.00004 -3.14096 D144 0.00308 0.00000 -0.00002 0.00002 0.00000 0.00308 D145 -0.00552 0.00000 0.00005 0.00004 0.00009 -0.00543 D146 -3.14008 0.00000 -0.00005 0.00009 0.00004 -3.14003 D147 3.11453 -0.00000 0.00024 -0.00008 0.00016 3.11469 D148 -0.02003 -0.00000 0.00014 -0.00002 0.00012 -0.01991 D149 0.00459 0.00000 -0.00000 -0.00004 -0.00004 0.00455 D150 -3.14072 -0.00000 0.00005 -0.00003 0.00002 -3.14070 D151 -3.13942 0.00000 -0.00002 -0.00006 -0.00008 -3.13950 D152 -0.00154 -0.00000 0.00002 -0.00005 -0.00002 -0.00157 D153 -0.00303 -0.00000 -0.00001 0.00002 0.00001 -0.00302 D154 -3.14090 -0.00000 -0.00006 0.00001 -0.00005 -3.14095 D155 3.13148 -0.00000 0.00009 -0.00003 0.00005 3.13153 D156 -0.00639 -0.00000 0.00004 -0.00005 -0.00001 -0.00640 D157 3.08567 -0.00000 -0.00001 0.00025 0.00024 3.08591 D158 -0.07522 -0.00001 -0.00004 0.00015 0.00012 -0.07510 D159 -0.00278 -0.00000 0.00015 -0.00023 -0.00008 -0.00286 D160 3.11952 -0.00001 0.00012 -0.00032 -0.00021 3.11932 D161 -3.08147 0.00000 -0.00005 -0.00023 -0.00027 -3.08175 D162 0.08057 0.00000 -0.00007 -0.00006 -0.00014 0.08043 D163 0.00824 0.00000 -0.00020 0.00024 0.00004 0.00828 D164 -3.11290 0.00001 -0.00023 0.00040 0.00018 -3.11272 D165 -0.00358 0.00000 -0.00001 0.00007 0.00006 -0.00352 D166 3.13352 -0.00000 -0.00001 0.00001 0.00000 3.13352 D167 -3.12586 0.00001 0.00002 0.00017 0.00019 -3.12567 D168 0.01124 0.00000 0.00003 0.00011 0.00014 0.01138 D169 -0.00735 0.00000 0.00011 -0.00009 0.00002 -0.00733 D170 -3.13608 0.00000 0.00012 -0.00003 0.00009 -3.13599 D171 3.11355 -0.00000 0.00014 -0.00026 -0.00012 3.11344 D172 -0.01518 -0.00000 0.00015 -0.00020 -0.00005 -0.01523 D173 0.00452 0.00000 -0.00008 0.00008 0.00000 0.00452 D174 3.13828 -0.00000 -0.00001 -0.00004 -0.00005 3.13823 D175 -3.13257 0.00000 -0.00008 0.00014 0.00006 -3.13251 D176 0.00119 0.00000 -0.00001 0.00002 0.00001 0.00120 D177 0.00094 -0.00000 0.00003 -0.00007 -0.00004 0.00090 D178 -3.13282 0.00000 -0.00004 0.00005 0.00001 -3.13281 D179 3.12961 -0.00000 0.00002 -0.00013 -0.00011 3.12950 D180 -0.00415 -0.00000 -0.00005 -0.00001 -0.00006 -0.00421 D181 -3.10563 0.00001 -0.00004 0.00007 0.00003 -3.10560 D182 0.01916 0.00001 -0.00001 -0.00011 -0.00012 0.01904 D183 0.02403 -0.00001 0.00005 -0.00021 -0.00016 0.02387 D184 -3.13437 -0.00002 0.00008 -0.00039 -0.00031 -3.13468 D185 3.11032 -0.00002 0.00008 -0.00013 -0.00005 3.11028 D186 -0.02344 -0.00001 -0.00001 0.00000 -0.00001 -0.02345 D187 -0.02005 0.00000 0.00000 0.00014 0.00014 -0.01991 D188 3.12937 0.00001 -0.00009 0.00027 0.00018 3.12955 D189 -0.00776 0.00000 -0.00009 0.00013 0.00004 -0.00771 D190 3.13325 0.00000 -0.00009 0.00008 -0.00001 3.13323 D191 -3.13279 0.00001 -0.00011 0.00030 0.00019 -3.13260 D192 0.00821 0.00001 -0.00011 0.00025 0.00014 0.00835 D193 -0.00031 0.00000 -0.00003 0.00002 -0.00000 -0.00032 D194 -3.13690 0.00000 -0.00005 0.00001 -0.00003 -3.13693 D195 3.13351 -0.00000 0.00006 -0.00010 -0.00004 3.13347 D196 -0.00307 -0.00000 0.00004 -0.00011 -0.00007 -0.00314 D197 -0.01287 0.00000 0.00006 0.00003 0.00009 -0.01278 D198 3.13848 -0.00001 0.00001 -0.00008 -0.00007 3.13841 D199 3.12931 0.00001 0.00007 0.00008 0.00015 3.12946 D200 -0.00252 -0.00000 0.00001 -0.00003 -0.00001 -0.00253 D201 0.01686 -0.00001 -0.00000 -0.00011 -0.00011 0.01675 D202 -3.13450 0.00000 0.00005 0.00000 0.00005 -3.13445 D203 -3.12976 -0.00000 0.00002 -0.00010 -0.00008 -3.12984 D204 0.00207 0.00000 0.00007 0.00001 0.00008 0.00215 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.015813 0.001800 NO RMS Displacement 0.003840 0.001200 NO Predicted change in Energy=-5.801656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.470809 -0.219945 -1.147285 2 6 0 -0.784619 -0.232303 -2.881910 3 1 0 -0.680424 -1.288651 -3.149536 4 1 0 -1.561310 0.179671 -3.533557 5 6 0 0.556998 0.482747 -3.108031 6 1 0 0.674668 0.640104 -4.186100 7 1 0 0.556888 1.480905 -2.654456 8 6 0 1.764968 -0.321696 -2.601623 9 1 0 2.682160 -0.000582 -3.104371 10 1 0 1.615859 -1.380217 -2.836296 11 15 0 2.012359 -0.135302 -0.768604 12 46 0 0.029139 -0.169338 0.578671 13 6 0 -2.474310 -1.746861 -1.169493 14 6 0 -3.733795 -1.810154 -1.779038 15 6 0 -1.911355 -2.909629 -0.624415 16 6 0 -4.423435 -3.021378 -1.834188 17 1 0 -4.180450 -0.913199 -2.195250 18 6 0 -2.599715 -4.120053 -0.688151 19 1 0 -0.942239 -2.850554 -0.135484 20 6 0 -3.858170 -4.176146 -1.290290 21 1 0 -5.403171 -3.062540 -2.300536 22 1 0 -2.159934 -5.013895 -0.256568 23 1 0 -4.399312 -5.116596 -1.331226 24 6 0 -2.666119 1.160847 -1.168946 25 6 0 -2.424151 2.298502 -1.952324 26 6 0 -3.784766 1.138231 -0.321630 27 6 0 -3.291557 3.389392 -1.900209 28 1 0 -1.556609 2.345706 -2.601865 29 6 0 -4.652478 2.227057 -0.279913 30 1 0 -3.969805 0.280631 0.314333 31 6 0 -4.409558 3.354247 -1.066162 32 1 0 -3.092783 4.264211 -2.511893 33 1 0 -5.510227 2.196384 0.384359 34 1 0 -5.084619 4.203695 -1.025055 35 6 0 3.430320 -1.230327 -0.409478 36 6 0 3.689132 -2.382945 -1.164525 37 6 0 4.247835 -0.939822 0.695725 38 6 0 4.751924 -3.223399 -0.830943 39 1 0 3.069396 -2.636375 -2.017748 40 6 0 5.308261 -1.781456 1.022722 41 1 0 4.037128 -0.068995 1.303890 42 6 0 5.565183 -2.923162 0.261351 43 1 0 4.943000 -4.110318 -1.427726 44 1 0 5.931420 -1.546356 1.880084 45 1 0 6.392645 -3.576959 0.520155 46 6 0 2.720744 1.552946 -0.703286 47 6 0 4.000093 1.829545 -1.206776 48 6 0 1.940452 2.599672 -0.195666 49 6 0 4.488208 3.134508 -1.204761 50 1 0 4.618797 1.020139 -1.582779 51 6 0 2.428752 3.906884 -0.200558 52 1 0 0.961386 2.379716 0.218359 53 6 0 3.701585 4.175211 -0.703920 54 1 0 5.482772 3.340138 -1.589335 55 1 0 1.818791 4.710896 0.199812 56 1 0 4.084902 5.191261 -0.700267 57 6 0 -1.605774 0.044126 1.786977 58 6 0 -2.421336 -1.021020 2.179197 59 6 0 -1.924161 1.334164 2.228130 60 6 0 -3.551558 -0.797312 2.974284 61 1 0 -2.196530 -2.032310 1.858722 62 6 0 -3.047835 1.559323 3.024902 63 1 0 -1.298042 2.174936 1.944872 64 6 0 -3.872723 0.494244 3.393229 65 1 0 -4.179318 -1.636476 3.263731 66 1 0 -3.281135 2.568697 3.354055 67 1 0 -4.751510 0.668248 4.007823 68 35 0 1.456335 -0.044484 2.637934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142959 0.0682993 0.0636282 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.4999397247 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.2786085742 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24960 LenP2D= 76125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000601 0.000016 -0.000113 Ang= 0.07 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175286 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24960 LenP2D= 76125. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000059271 -0.000022859 -0.000040082 2 6 -0.000042440 0.000001090 -0.000029403 3 1 -0.000003918 -0.000001561 -0.000001482 4 1 -0.000000980 0.000002336 0.000002814 5 6 0.000022557 -0.000027532 0.000019863 6 1 -0.000000935 -0.000001673 0.000005335 7 1 -0.000015103 0.000004545 0.000004957 8 6 -0.000019489 0.000007887 -0.000019109 9 1 0.000002727 0.000008983 -0.000011034 10 1 -0.000004686 0.000011882 0.000011437 11 15 0.000036391 0.000109571 0.000050827 12 46 -0.000175562 -0.000101764 -0.000042047 13 6 -0.000015978 0.000030214 -0.000003844 14 6 -0.000001177 -0.000011478 -0.000000999 15 6 -0.000013465 0.000001057 -0.000009557 16 6 0.000006458 0.000017238 0.000005872 17 1 -0.000001926 0.000002938 0.000002743 18 6 0.000012983 0.000005008 -0.000000307 19 1 0.000004600 -0.000006820 0.000004144 20 6 0.000001304 -0.000002838 0.000004126 21 1 -0.000001985 0.000007332 0.000000150 22 1 0.000000032 0.000002609 -0.000000599 23 1 0.000003606 0.000007860 0.000004035 24 6 0.000006480 -0.000019212 0.000013084 25 6 -0.000010004 -0.000003666 0.000005315 26 6 0.000004126 0.000016847 -0.000009631 27 6 0.000001959 0.000000728 -0.000009432 28 1 0.000002896 -0.000003604 -0.000002481 29 6 -0.000006026 -0.000013195 -0.000001951 30 1 -0.000006111 0.000007732 -0.000001048 31 6 -0.000008624 0.000016297 0.000007477 32 1 -0.000004971 0.000004644 0.000002288 33 1 0.000001232 0.000006380 0.000003914 34 1 -0.000005277 0.000005205 -0.000000556 35 6 0.000023065 -0.000014764 -0.000020631 36 6 0.000010451 -0.000024522 -0.000021188 37 6 0.000017508 0.000001833 0.000016212 38 6 0.000020355 0.000001596 0.000000945 39 1 0.000002089 -0.000003908 0.000011171 40 6 0.000003792 -0.000019164 -0.000000096 41 1 0.000004671 -0.000009353 -0.000015598 42 6 -0.000002947 -0.000008118 -0.000010811 43 1 0.000001765 -0.000002635 0.000000397 44 1 0.000004280 -0.000004579 -0.000003706 45 1 0.000003438 -0.000006601 -0.000001710 46 6 -0.000011340 -0.000004612 0.000008279 47 6 -0.000010289 0.000010676 -0.000003811 48 6 0.000015904 -0.000002708 0.000000573 49 6 0.000002450 -0.000003138 0.000000199 50 1 0.000004380 -0.000019050 -0.000005777 51 6 -0.000018080 0.000004635 -0.000002145 52 1 -0.000007869 -0.000009870 -0.000003692 53 6 0.000015217 -0.000008404 -0.000006108 54 1 -0.000002284 -0.000006650 -0.000007429 55 1 -0.000003092 -0.000003926 -0.000000405 56 1 -0.000005935 -0.000006877 -0.000001048 57 6 0.000039505 0.000039033 0.000037246 58 6 0.000012312 0.000005864 0.000009360 59 6 0.000014547 0.000017101 0.000002196 60 6 0.000005552 0.000009188 0.000002215 61 1 0.000004122 0.000003378 0.000008038 62 6 0.000001426 0.000013235 0.000003787 63 1 -0.000000802 -0.000001866 0.000000950 64 6 -0.000001409 -0.000002330 0.000001809 65 1 0.000004755 -0.000001161 -0.000002123 66 1 0.000003648 0.000002781 0.000001736 67 1 0.000007093 0.000007010 0.000002088 68 35 0.000013754 -0.000014277 0.000034259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175562 RMS 0.000020908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085887 RMS 0.000012026 Search for a local minimum. Step number 49 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -4.75D-08 DEPred=-5.80D-07 R= 8.19D-02 Trust test= 8.19D-02 RLast= 3.96D-02 DXMaxT set to 1.20D-01 ITU= -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00081 0.00178 0.00273 0.00451 Eigenvalues --- 0.00541 0.00739 0.00782 0.01098 0.01333 Eigenvalues --- 0.01486 0.01632 0.01679 0.01792 0.01898 Eigenvalues --- 0.01970 0.01979 0.02035 0.02047 0.02057 Eigenvalues --- 0.02068 0.02078 0.02088 0.02092 0.02100 Eigenvalues --- 0.02106 0.02114 0.02118 0.02122 0.02123 Eigenvalues --- 0.02128 0.02134 0.02135 0.02136 0.02139 Eigenvalues --- 0.02141 0.02143 0.02144 0.02146 0.02151 Eigenvalues --- 0.02153 0.02154 0.02162 0.02164 0.02172 Eigenvalues --- 0.02176 0.02185 0.02188 0.02203 0.02219 Eigenvalues --- 0.02245 0.02292 0.02363 0.02409 0.02568 Eigenvalues --- 0.02715 0.03055 0.03473 0.04132 0.04454 Eigenvalues --- 0.04647 0.04814 0.05305 0.05892 0.06463 Eigenvalues --- 0.07125 0.07677 0.08156 0.08496 0.08533 Eigenvalues --- 0.08688 0.09098 0.09772 0.10526 0.11528 Eigenvalues --- 0.12369 0.13050 0.14156 0.14867 0.15067 Eigenvalues --- 0.15640 0.15778 0.15948 0.15969 0.15988 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16015 0.16025 0.16032 0.16034 0.16061 Eigenvalues --- 0.16082 0.16137 0.16172 0.16255 0.16732 Eigenvalues --- 0.16940 0.17874 0.19572 0.20617 0.21471 Eigenvalues --- 0.21879 0.21949 0.21996 0.22005 0.22011 Eigenvalues --- 0.22017 0.22049 0.22052 0.22074 0.22106 Eigenvalues --- 0.22515 0.22822 0.23288 0.23489 0.23574 Eigenvalues --- 0.23642 0.23851 0.24218 0.24434 0.24694 Eigenvalues --- 0.25460 0.26733 0.27613 0.28109 0.28711 Eigenvalues --- 0.32098 0.33693 0.33988 0.34057 0.34227 Eigenvalues --- 0.34285 0.34540 0.34789 0.35006 0.35025 Eigenvalues --- 0.35044 0.35074 0.35095 0.35127 0.35188 Eigenvalues --- 0.35200 0.35244 0.35266 0.35270 0.35278 Eigenvalues --- 0.35292 0.35358 0.35439 0.35465 0.35479 Eigenvalues --- 0.35525 0.35919 0.36035 0.36104 0.36320 Eigenvalues --- 0.36409 0.37299 0.40054 0.41055 0.41500 Eigenvalues --- 0.41693 0.41784 0.41892 0.41942 0.42092 Eigenvalues --- 0.42251 0.42390 0.42862 0.44821 0.44982 Eigenvalues --- 0.45186 0.45334 0.45498 0.45611 0.45739 Eigenvalues --- 0.45771 0.45934 0.46128 0.46203 0.46261 Eigenvalues --- 0.46342 0.46385 0.46469 0.46615 0.46663 Eigenvalues --- 0.46852 0.47015 0.50396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.51355204D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53603 -0.40900 -0.00671 -1.05160 0.93128 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00265555 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52520 0.00002 0.00003 -0.00001 0.00002 3.52523 R2 4.32220 -0.00005 -0.00045 0.00008 -0.00036 4.32184 R3 3.45307 -0.00002 0.00000 -0.00006 -0.00006 3.45301 R4 3.45144 -0.00001 0.00014 -0.00011 0.00002 3.45146 R5 2.06867 0.00000 0.00001 -0.00000 0.00001 2.06868 R6 2.06803 0.00000 -0.00001 0.00001 -0.00000 2.06803 R7 2.90451 0.00001 0.00001 -0.00001 -0.00000 2.90450 R8 2.07082 0.00000 0.00001 0.00000 0.00001 2.07083 R9 2.07186 -0.00000 -0.00000 0.00001 0.00001 2.07187 R10 2.90475 -0.00000 0.00002 -0.00004 -0.00001 2.90475 R11 2.06760 -0.00000 -0.00002 0.00001 -0.00001 2.06759 R12 2.06817 -0.00000 -0.00005 0.00001 -0.00003 2.06813 R13 3.51301 -0.00001 0.00008 -0.00004 0.00004 3.51305 R14 4.53119 -0.00007 -0.00008 -0.00017 -0.00026 4.53094 R15 3.45291 -0.00002 -0.00007 -0.00003 -0.00010 3.45282 R16 3.46200 -0.00000 0.00003 -0.00006 -0.00003 3.46197 R17 3.86287 0.00001 0.00003 0.00006 0.00008 3.86295 R18 4.74055 -0.00002 -0.00009 -0.00003 -0.00012 4.74043 R19 2.64687 -0.00000 0.00011 -0.00003 0.00007 2.64694 R20 2.64970 0.00001 -0.00011 0.00007 -0.00004 2.64966 R21 2.63595 -0.00001 -0.00007 0.00002 -0.00005 2.63591 R22 2.05038 -0.00000 0.00001 -0.00000 0.00001 2.05040 R23 2.63414 0.00001 0.00008 -0.00002 0.00005 2.63419 R24 2.05427 -0.00000 -0.00000 0.00000 0.00000 2.05427 R25 2.63807 0.00000 0.00009 -0.00003 0.00006 2.63813 R26 2.05195 -0.00000 0.00001 -0.00001 -0.00000 2.05195 R27 2.63847 0.00000 -0.00009 0.00003 -0.00006 2.63841 R28 2.05157 0.00000 -0.00000 0.00000 -0.00000 2.05157 R29 2.05186 -0.00000 -0.00000 0.00000 0.00000 2.05186 R30 2.64999 -0.00001 -0.00004 0.00002 -0.00002 2.64997 R31 2.65224 0.00000 0.00001 -0.00001 0.00000 2.65224 R32 2.63558 0.00000 0.00003 -0.00001 0.00002 2.63560 R33 2.04995 -0.00001 -0.00001 -0.00001 -0.00002 2.04993 R34 2.63222 -0.00001 -0.00002 -0.00001 -0.00002 2.63220 R35 2.04769 -0.00001 -0.00001 -0.00001 -0.00002 2.04767 R36 2.63669 -0.00001 -0.00003 0.00001 -0.00002 2.63667 R37 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R38 2.63734 0.00001 0.00003 -0.00001 0.00002 2.63736 R39 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R40 2.05186 0.00000 -0.00000 0.00000 0.00000 2.05186 R41 2.64940 -0.00000 0.00002 -0.00001 0.00001 2.64941 R42 2.65518 -0.00001 -0.00003 0.00001 -0.00002 2.65516 R43 2.63694 -0.00001 -0.00003 0.00000 -0.00003 2.63691 R44 2.04954 0.00001 0.00002 0.00000 0.00002 2.04956 R45 2.63193 0.00000 0.00003 -0.00001 0.00002 2.63196 R46 2.04632 0.00001 -0.00001 0.00000 -0.00001 2.04632 R47 2.63523 0.00001 0.00003 -0.00001 0.00003 2.63526 R48 2.05215 0.00000 -0.00000 0.00000 -0.00000 2.05215 R49 2.63831 -0.00000 -0.00003 0.00001 -0.00002 2.63828 R50 2.05161 0.00000 -0.00000 0.00000 -0.00000 2.05161 R51 2.05201 0.00000 -0.00000 0.00000 -0.00000 2.05201 R52 2.65016 -0.00001 0.00000 -0.00000 -0.00000 2.65016 R53 2.64708 0.00000 -0.00000 0.00001 0.00001 2.64709 R54 2.63289 0.00000 -0.00000 -0.00001 -0.00001 2.63288 R55 2.05217 0.00000 -0.00000 -0.00000 -0.00001 2.05216 R56 2.63701 0.00000 0.00001 -0.00000 0.00001 2.63702 R57 2.05135 -0.00000 0.00002 -0.00000 0.00002 2.05136 R58 2.64067 0.00000 0.00001 0.00000 0.00001 2.64068 R59 2.05219 -0.00000 0.00000 -0.00000 -0.00000 2.05219 R60 2.63580 -0.00002 -0.00001 -0.00001 -0.00003 2.63577 R61 2.05171 -0.00000 0.00000 -0.00000 -0.00000 2.05171 R62 2.05216 -0.00000 -0.00000 0.00000 -0.00000 2.05216 R63 2.64124 0.00000 0.00010 -0.00002 0.00008 2.64131 R64 2.64574 0.00001 -0.00004 0.00001 -0.00003 2.64571 R65 2.64535 0.00001 -0.00006 0.00003 -0.00003 2.64532 R66 2.04924 0.00000 -0.00002 0.00002 -0.00000 2.04924 R67 2.63763 -0.00000 0.00003 -0.00000 0.00003 2.63766 R68 2.05204 -0.00000 -0.00000 0.00001 0.00001 2.05205 R69 2.63668 0.00000 0.00002 0.00000 0.00002 2.63670 R70 2.05456 0.00000 -0.00001 0.00001 0.00000 2.05456 R71 2.63920 0.00000 -0.00003 0.00001 -0.00002 2.63917 R72 2.05417 -0.00000 0.00000 -0.00000 -0.00000 2.05416 R73 2.05300 0.00000 -0.00001 0.00001 0.00000 2.05300 A1 2.04947 -0.00004 -0.00046 -0.00003 -0.00049 2.04898 A2 1.75704 0.00002 -0.00014 0.00011 -0.00003 1.75701 A3 1.80772 0.00002 0.00001 0.00001 0.00003 1.80775 A4 1.96905 0.00000 0.00012 -0.00028 -0.00015 1.96890 A5 2.00580 0.00001 0.00059 0.00007 0.00066 2.00646 A6 1.84646 -0.00001 -0.00021 0.00016 -0.00006 1.84640 A7 1.84287 -0.00001 0.00009 -0.00006 0.00003 1.84291 A8 1.86517 -0.00001 -0.00007 0.00005 -0.00002 1.86515 A9 2.04294 0.00003 -0.00011 0.00010 -0.00001 2.04294 A10 1.86006 0.00000 -0.00004 -0.00002 -0.00007 1.85999 A11 1.90697 -0.00001 0.00001 -0.00002 -0.00001 1.90696 A12 1.93560 -0.00000 0.00013 -0.00006 0.00006 1.93566 A13 1.88102 0.00001 0.00013 -0.00006 0.00007 1.88109 A14 1.94185 0.00000 -0.00001 0.00006 0.00004 1.94189 A15 1.97580 -0.00000 -0.00001 0.00002 0.00001 1.97581 A16 1.85071 -0.00000 0.00005 -0.00003 0.00002 1.85074 A17 1.89112 -0.00000 -0.00006 -0.00000 -0.00006 1.89106 A18 1.91797 -0.00000 -0.00009 0.00001 -0.00008 1.91789 A19 1.93243 0.00001 -0.00000 -0.00003 -0.00003 1.93239 A20 1.90547 -0.00001 -0.00007 -0.00001 -0.00008 1.90539 A21 1.95730 -0.00002 -0.00003 0.00004 0.00000 1.95730 A22 1.87501 -0.00000 0.00007 -0.00003 0.00004 1.87505 A23 1.88819 0.00001 -0.00003 -0.00002 -0.00006 1.88813 A24 1.90343 0.00001 0.00008 0.00006 0.00014 1.90357 A25 2.02922 0.00001 0.00020 0.00016 0.00035 2.02957 A26 1.81005 0.00005 0.00006 0.00013 0.00019 1.81024 A27 1.75078 -0.00001 -0.00005 0.00008 0.00003 1.75081 A28 2.12106 -0.00009 -0.00009 -0.00059 -0.00068 2.12038 A29 1.88900 0.00001 -0.00027 0.00017 -0.00010 1.88890 A30 1.81851 0.00004 0.00017 0.00016 0.00033 1.81884 A31 1.68980 0.00003 0.00028 -0.00005 0.00023 1.69003 A32 1.49458 -0.00004 -0.00011 -0.00015 -0.00024 1.49433 A33 3.02882 -0.00000 0.00017 -0.00012 0.00006 3.02888 A34 3.01633 0.00001 -0.00028 0.00025 -0.00003 3.01630 A35 1.56077 -0.00003 -0.00016 0.00018 0.00002 1.56079 A36 1.53539 0.00003 0.00011 0.00003 0.00013 1.53552 A37 2.13752 -0.00000 -0.00030 0.00018 -0.00012 2.13740 A38 2.05753 0.00001 0.00023 -0.00013 0.00010 2.05763 A39 2.08601 -0.00000 0.00005 -0.00004 0.00001 2.08603 A40 2.09557 0.00001 -0.00005 0.00003 -0.00001 2.09556 A41 2.09410 -0.00001 -0.00004 0.00002 -0.00002 2.09408 A42 2.09340 -0.00001 0.00009 -0.00005 0.00003 2.09343 A43 2.09909 -0.00001 -0.00002 0.00001 -0.00001 2.09907 A44 2.08025 0.00001 0.00012 -0.00002 0.00010 2.08036 A45 2.10365 -0.00001 -0.00010 0.00001 -0.00009 2.10357 A46 2.09749 -0.00000 -0.00000 0.00000 -0.00000 2.09749 A47 2.08977 -0.00000 0.00006 -0.00002 0.00004 2.08981 A48 2.09592 0.00000 -0.00006 0.00002 -0.00004 2.09588 A49 2.09406 0.00001 -0.00001 0.00001 0.00001 2.09407 A50 2.09061 -0.00001 -0.00003 -0.00001 -0.00004 2.09057 A51 2.09842 0.00000 0.00004 -0.00000 0.00004 2.09846 A52 2.09411 -0.00000 0.00002 -0.00002 0.00001 2.09412 A53 2.09436 -0.00000 -0.00006 0.00001 -0.00005 2.09431 A54 2.09470 0.00000 0.00004 0.00001 0.00004 2.09474 A55 2.10253 -0.00002 0.00017 -0.00010 0.00008 2.10260 A56 2.09703 0.00002 -0.00015 0.00009 -0.00005 2.09698 A57 2.08043 -0.00000 -0.00001 -0.00001 -0.00001 2.08041 A58 2.10176 0.00000 0.00000 -0.00000 -0.00000 2.10176 A59 2.10341 -0.00001 0.00004 -0.00001 0.00003 2.10344 A60 2.07799 0.00000 -0.00004 0.00001 -0.00003 2.07796 A61 2.09670 0.00000 0.00002 0.00001 0.00003 2.09673 A62 2.09807 -0.00000 -0.00007 -0.00000 -0.00007 2.09800 A63 2.08830 0.00000 0.00005 -0.00001 0.00005 2.08834 A64 2.09552 0.00000 0.00000 0.00000 0.00001 2.09553 A65 2.08896 -0.00000 -0.00001 0.00000 -0.00001 2.08895 A66 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09871 A67 2.10138 -0.00000 -0.00002 0.00000 -0.00001 2.10137 A68 2.08124 0.00000 0.00002 -0.00000 0.00002 2.08126 A69 2.10041 -0.00000 -0.00000 -0.00000 -0.00001 2.10040 A70 2.09045 -0.00000 -0.00000 -0.00001 -0.00001 2.09044 A71 2.09566 0.00000 -0.00000 0.00001 0.00000 2.09566 A72 2.09707 0.00000 0.00000 -0.00000 0.00000 2.09707 A73 2.12951 0.00001 -0.00004 0.00000 -0.00004 2.12947 A74 2.07398 -0.00001 0.00004 -0.00001 0.00003 2.07400 A75 2.07852 0.00000 -0.00001 -0.00001 -0.00002 2.07850 A76 2.10252 -0.00000 0.00000 0.00001 0.00001 2.10253 A77 2.10632 0.00001 0.00001 0.00002 0.00003 2.10635 A78 2.07434 -0.00001 -0.00001 -0.00002 -0.00003 2.07431 A79 2.09756 0.00000 0.00001 0.00000 0.00001 2.09757 A80 2.08843 0.00000 0.00001 0.00002 0.00003 2.08845 A81 2.09700 -0.00001 -0.00001 -0.00003 -0.00004 2.09696 A82 2.09642 0.00000 0.00001 0.00000 0.00001 2.09643 A83 2.08811 -0.00000 0.00001 -0.00001 -0.00000 2.08811 A84 2.09865 -0.00000 -0.00002 0.00001 -0.00000 2.09865 A85 2.10162 -0.00000 -0.00000 0.00000 -0.00000 2.10162 A86 2.08470 -0.00000 -0.00003 0.00000 -0.00002 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-0.00001 -0.00000 0.00089 D178 -3.13281 0.00000 0.00001 0.00003 0.00004 -3.13277 D179 3.12950 -0.00000 -0.00006 -0.00000 -0.00007 3.12943 D180 -0.00421 0.00000 -0.00006 0.00004 -0.00002 -0.00423 D181 -3.10560 0.00001 0.00036 -0.00009 0.00027 -3.10533 D182 0.01904 0.00001 0.00027 -0.00009 0.00018 0.01922 D183 0.02387 -0.00001 0.00004 -0.00011 -0.00007 0.02381 D184 -3.13468 -0.00001 -0.00005 -0.00010 -0.00015 -3.13483 D185 3.11028 -0.00001 -0.00034 0.00004 -0.00030 3.10998 D186 -0.02345 -0.00001 -0.00043 0.00015 -0.00028 -0.02373 D187 -0.01991 0.00000 -0.00004 0.00005 0.00002 -0.01989 D188 3.12955 0.00001 -0.00013 0.00017 0.00004 3.12959 D189 -0.00771 0.00000 -0.00004 0.00009 0.00005 -0.00766 D190 3.13323 0.00000 -0.00005 0.00009 0.00004 3.13327 D191 -3.13260 0.00001 0.00005 0.00009 0.00014 -3.13246 D192 0.00835 0.00000 0.00004 0.00008 0.00012 0.00847 D193 -0.00032 0.00000 0.00003 0.00002 0.00005 -0.00027 D194 -3.13693 0.00000 0.00000 0.00004 0.00004 -3.13689 D195 3.13347 -0.00000 0.00012 -0.00010 0.00003 3.13350 D196 -0.00314 -0.00000 0.00010 -0.00008 0.00002 -0.00312 D197 -0.01278 -0.00000 0.00003 -0.00002 0.00001 -0.01277 D198 3.13841 -0.00000 -0.00010 -0.00002 -0.00012 3.13830 D199 3.12946 0.00000 0.00004 -0.00002 0.00003 3.12949 D200 -0.00253 -0.00000 -0.00009 -0.00001 -0.00010 -0.00263 D201 0.01675 -0.00000 -0.00002 -0.00003 -0.00006 0.01669 D202 -3.13445 0.00000 0.00010 -0.00004 0.00007 -3.13438 D203 -3.12984 -0.00000 0.00000 -0.00005 -0.00005 -3.12989 D204 0.00215 0.00000 0.00013 -0.00006 0.00007 0.00222 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012220 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-3.538732D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.471159 -0.220166 -1.146549 2 6 0 -0.785142 -0.233361 -2.881249 3 1 0 -0.679457 -1.289834 -3.147812 4 1 0 -1.562530 0.176757 -3.533234 5 6 0 0.555425 0.483371 -3.108262 6 1 0 0.672243 0.640925 -4.186400 7 1 0 0.554447 1.481497 -2.654607 8 6 0 1.764749 -0.319569 -2.602714 9 1 0 2.681322 0.003413 -3.105390 10 1 0 1.617201 -1.378095 -2.838261 11 15 0 2.012280 -0.134116 -0.769598 12 46 0 0.029665 -0.167683 0.578334 13 6 0 -2.473205 -1.748017 -1.167404 14 6 0 -3.732574 -1.812922 -1.777109 15 6 0 -1.909297 -2.909820 -0.621308 16 6 0 -4.421061 -3.024808 -1.831470 17 1 0 -4.179991 -0.916659 -2.194010 18 6 0 -2.596596 -4.120925 -0.684160 19 1 0 -0.940272 -2.849605 -0.132336 20 6 0 -3.854829 -4.178651 -1.286536 21 1 0 -5.400658 -3.067282 -2.297991 22 1 0 -2.156067 -5.013995 -0.251743 23 1 0 -4.395119 -5.119616 -1.326902 24 6 0 -2.667857 1.159424 -1.169241 25 6 0 -2.427561 2.296376 -1.954136 26 6 0 -3.786063 1.136614 -0.321346 27 6 0 -3.296171 3.386367 -1.902925 28 1 0 -1.560429 2.343773 -2.604193 29 6 0 -4.654967 2.224507 -0.280509 30 1 0 -3.969826 0.279528 0.315661 31 6 0 -4.413712 3.351002 -1.068287 32 1 0 -3.098701 4.260636 -2.515819 33 1 0 -5.512369 2.193684 0.384207 34 1 0 -5.089708 4.199741 -1.027896 35 6 0 3.429134 -1.230514 -0.410542 36 6 0 3.685917 -2.384137 -1.164755 37 6 0 4.247362 -0.940500 0.694248 38 6 0 4.747447 -3.226015 -0.830806 39 1 0 3.065541 -2.637298 -2.017605 40 6 0 5.306521 -1.783593 1.021651 41 1 0 4.038225 -0.068885 1.301820 42 6 0 5.561454 -2.926262 0.261081 43 1 0 4.936984 -4.113668 -1.426988 44 1 0 5.930215 -1.548837 1.878717 45 1 0 6.387932 -3.581187 0.520177 46 6 0 2.721581 1.553701 -0.703491 47 6 0 4.001877 1.829559 -1.204974 48 6 0 1.940945 2.600904 -0.197380 49 6 0 4.490578 3.134297 -1.202458 50 1 0 4.620797 1.019694 -1.579625 51 6 0 2.429847 3.907899 -0.201810 52 1 0 0.961134 2.381494 0.215194 53 6 0 3.703610 4.175492 -0.703167 54 1 0 5.485881 3.339394 -1.585402 55 1 0 1.819643 4.712298 0.197410 56 1 0 4.087419 5.191354 -0.699123 57 6 0 -1.604931 0.046318 1.787050 58 6 0 -2.419983 -1.018962 2.180112 59 6 0 -1.923950 1.336503 2.227258 60 6 0 -3.550228 -0.795236 2.975128 61 1 0 -2.194766 -2.030360 1.860267 62 6 0 -3.047709 1.561693 3.023929 63 1 0 -1.298284 2.177394 1.943331 64 6 0 -3.872010 0.496480 3.393140 65 1 0 -4.177554 -1.634489 3.265259 66 1 0 -3.281508 2.571205 3.352303 67 1 0 -4.750885 0.670520 4.007598 68 35 0 1.457603 -0.043690 2.637054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142943 0.0683112 0.0636255 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.5577020238 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.3363685982 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24961 LenP2D= 76123. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000229 -0.000083 -0.000052 Ang= 0.03 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175301 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24961 LenP2D= 76123. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000039015 0.000017300 0.000001571 2 6 -0.000020428 -0.000002311 -0.000029287 3 1 -0.000000610 -0.000003652 -0.000004980 4 1 -0.000004441 0.000007757 0.000004123 5 6 0.000002548 -0.000018697 0.000012767 6 1 0.000001508 -0.000000594 0.000002327 7 1 -0.000010857 0.000010237 0.000005310 8 6 -0.000006450 0.000013122 -0.000017380 9 1 0.000000059 0.000003827 -0.000008566 10 1 -0.000004909 0.000005296 0.000009497 11 15 0.000040457 0.000093682 0.000044729 12 46 -0.000144379 -0.000107516 -0.000068947 13 6 0.000004688 0.000042446 0.000002813 14 6 -0.000022560 -0.000013054 -0.000016129 15 6 -0.000007037 -0.000021889 0.000005897 16 6 0.000009477 -0.000005636 0.000012003 17 1 -0.000000653 0.000000111 0.000007475 18 6 -0.000010482 0.000012662 -0.000006924 19 1 0.000003702 0.000001212 -0.000001883 20 6 0.000023117 0.000015595 0.000006600 21 1 -0.000001867 0.000009771 -0.000001259 22 1 0.000002080 0.000002216 0.000001798 23 1 0.000001723 0.000004749 0.000001912 24 6 -0.000007154 -0.000022299 0.000011074 25 6 -0.000007823 0.000005681 -0.000000849 26 6 0.000003469 0.000011347 -0.000000393 27 6 -0.000002086 -0.000000729 -0.000001617 28 1 -0.000000882 -0.000004248 0.000001426 29 6 -0.000004307 -0.000001699 -0.000001437 30 1 -0.000000161 0.000003123 -0.000005926 31 6 -0.000005567 0.000008170 0.000001394 32 1 -0.000005314 0.000003858 0.000001471 33 1 -0.000000629 0.000004968 0.000004291 34 1 -0.000004964 0.000005119 -0.000000368 35 6 0.000019643 -0.000008407 -0.000016588 36 6 0.000010869 -0.000020586 -0.000018092 37 6 0.000005629 -0.000004882 0.000012981 38 6 0.000011875 -0.000002338 -0.000000501 39 1 0.000000587 -0.000004416 0.000006752 40 6 0.000004722 -0.000011642 -0.000002724 41 1 0.000004147 -0.000011703 -0.000013049 42 6 0.000001150 -0.000007551 -0.000004629 43 1 0.000002713 -0.000004064 -0.000000210 44 1 0.000003194 -0.000005612 -0.000002335 45 1 0.000003674 -0.000006981 -0.000002029 46 6 -0.000009651 -0.000005657 0.000017142 47 6 -0.000001592 0.000003622 -0.000005850 48 6 0.000011562 -0.000000232 -0.000008153 49 6 -0.000000409 0.000002821 -0.000004024 50 1 0.000001547 -0.000011511 -0.000003412 51 6 -0.000008068 -0.000004212 -0.000000622 52 1 -0.000008340 -0.000010988 -0.000002560 53 6 0.000001701 -0.000007417 0.000000716 54 1 -0.000002316 -0.000007305 -0.000005764 55 1 -0.000001270 -0.000003991 0.000000546 56 1 -0.000005149 -0.000006538 -0.000001459 57 6 0.000060658 -0.000002296 0.000056376 58 6 -0.000001644 0.000018810 -0.000000856 59 6 0.000004754 0.000020863 -0.000001401 60 6 0.000009996 0.000007456 -0.000005504 61 1 0.000002743 0.000001707 0.000000353 62 6 -0.000010402 0.000011461 0.000003447 63 1 -0.000000058 0.000000129 0.000002539 64 6 0.000004588 0.000000266 0.000005205 65 1 0.000004774 -0.000000528 -0.000000784 66 1 0.000004198 0.000002274 0.000001108 67 1 0.000005154 0.000004497 0.000000512 68 35 0.000010740 -0.000004975 0.000020336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144379 RMS 0.000018978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070291 RMS 0.000009678 Search for a local minimum. Step number 50 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.51D-07 DEPred=-3.54D-07 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.13D-02 DXMaxT set to 1.20D-01 ITU= 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00083 0.00171 0.00195 0.00453 Eigenvalues --- 0.00505 0.00685 0.00800 0.01091 0.01356 Eigenvalues --- 0.01478 0.01632 0.01684 0.01795 0.01900 Eigenvalues --- 0.01950 0.01972 0.02036 0.02048 0.02057 Eigenvalues --- 0.02062 0.02075 0.02088 0.02088 0.02100 Eigenvalues --- 0.02106 0.02115 0.02119 0.02123 0.02124 Eigenvalues --- 0.02126 0.02133 0.02135 0.02136 0.02139 Eigenvalues --- 0.02141 0.02144 0.02144 0.02146 0.02150 Eigenvalues --- 0.02152 0.02155 0.02162 0.02164 0.02170 Eigenvalues --- 0.02175 0.02184 0.02189 0.02200 0.02216 Eigenvalues --- 0.02256 0.02278 0.02339 0.02387 0.02586 Eigenvalues --- 0.02726 0.02965 0.03273 0.04076 0.04356 Eigenvalues --- 0.04637 0.04816 0.05257 0.05893 0.06436 Eigenvalues --- 0.07104 0.07686 0.08168 0.08523 0.08554 Eigenvalues --- 0.08716 0.09096 0.09828 0.10637 0.11413 Eigenvalues --- 0.12372 0.13065 0.14031 0.14819 0.14952 Eigenvalues --- 0.15576 0.15764 0.15930 0.15963 0.15987 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16015 0.16027 0.16031 0.16043 0.16051 Eigenvalues --- 0.16079 0.16136 0.16150 0.16261 0.16525 Eigenvalues --- 0.16834 0.17785 0.17965 0.20559 0.21504 Eigenvalues --- 0.21878 0.21954 0.21996 0.22005 0.22012 Eigenvalues --- 0.22017 0.22047 0.22052 0.22073 0.22097 Eigenvalues --- 0.22425 0.22903 0.23312 0.23421 0.23570 Eigenvalues --- 0.23593 0.23814 0.24246 0.24435 0.24536 Eigenvalues --- 0.25566 0.26828 0.28029 0.28529 0.29621 Eigenvalues --- 0.32069 0.33707 0.33990 0.34033 0.34204 Eigenvalues --- 0.34258 0.34544 0.34776 0.34997 0.35039 Eigenvalues --- 0.35050 0.35081 0.35095 0.35129 0.35188 Eigenvalues --- 0.35227 0.35247 0.35266 0.35270 0.35279 Eigenvalues --- 0.35300 0.35361 0.35440 0.35466 0.35479 Eigenvalues --- 0.35519 0.35949 0.35999 0.36229 0.36355 Eigenvalues --- 0.36443 0.37069 0.40108 0.41085 0.41507 Eigenvalues --- 0.41699 0.41791 0.41900 0.41941 0.42081 Eigenvalues --- 0.42271 0.42521 0.42936 0.44950 0.45144 Eigenvalues --- 0.45201 0.45335 0.45510 0.45601 0.45736 Eigenvalues --- 0.45770 0.45938 0.46134 0.46232 0.46276 Eigenvalues --- 0.46319 0.46392 0.46541 0.46612 0.46758 Eigenvalues --- 0.46891 0.47283 0.50682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.92825132D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.47701 -1.82948 0.47147 -0.11900 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00421847 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52523 0.00000 0.00002 -0.00001 0.00000 3.52523 R2 4.32184 -0.00001 -0.00043 0.00013 -0.00030 4.32154 R3 3.45301 -0.00001 -0.00007 -0.00003 -0.00010 3.45291 R4 3.45146 -0.00002 0.00002 -0.00008 -0.00006 3.45141 R5 2.06868 -0.00000 0.00001 -0.00000 0.00001 2.06869 R6 2.06803 0.00000 -0.00000 0.00000 0.00000 2.06803 R7 2.90450 0.00001 -0.00000 -0.00001 -0.00001 2.90449 R8 2.07083 0.00000 0.00001 0.00000 0.00001 2.07084 R9 2.07187 0.00000 0.00001 0.00001 0.00002 2.07189 R10 2.90475 -0.00001 -0.00002 -0.00004 -0.00006 2.90469 R11 2.06759 -0.00000 -0.00000 -0.00000 -0.00001 2.06758 R12 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-3.13089 D107 3.13266 -0.00000 -0.00006 0.00002 -0.00003 3.13262 D108 -0.00366 -0.00000 -0.00006 0.00002 -0.00004 -0.00370 D109 -3.06685 0.00000 -0.00017 0.00006 -0.00010 -3.06695 D110 0.06723 0.00000 -0.00014 0.00009 -0.00005 0.06718 D111 -0.01084 -0.00000 0.00004 -0.00002 0.00002 -0.01082 D112 3.12324 0.00000 0.00007 -0.00000 0.00007 3.12331 D113 3.07427 -0.00000 0.00016 -0.00006 0.00010 3.07437 D114 -0.05118 -0.00000 0.00005 0.00002 0.00007 -0.05111 D115 0.01799 -0.00000 -0.00006 0.00004 -0.00002 0.01797 D116 -3.10747 0.00000 -0.00017 0.00012 -0.00005 -3.10752 D117 -0.00096 0.00000 -0.00001 -0.00000 -0.00002 -0.00098 D118 -3.14155 0.00000 0.00004 0.00001 0.00005 -3.14149 D119 -3.13515 -0.00000 -0.00005 -0.00002 -0.00007 -3.13522 D120 0.00745 -0.00000 0.00001 -0.00001 -0.00000 0.00745 D121 -0.01342 0.00000 0.00005 -0.00003 0.00002 -0.01340 D122 -3.13609 -0.00000 -0.00003 0.00000 -0.00003 -3.13612 D123 3.11212 -0.00000 0.00016 -0.00011 0.00005 3.11217 D124 -0.01055 -0.00000 0.00007 -0.00008 -0.00000 -0.01055 D125 0.00572 -0.00000 0.00001 0.00001 0.00002 0.00574 D126 3.14098 -0.00000 0.00001 -0.00001 -0.00000 3.14098 D127 -3.13689 -0.00000 -0.00005 0.00000 -0.00005 -3.13694 D128 -0.00163 -0.00000 -0.00005 -0.00002 -0.00007 -0.00170 D129 0.00147 0.00000 -0.00003 0.00000 -0.00002 0.00145 D130 -3.13378 0.00000 -0.00002 0.00002 -0.00000 -3.13378 D131 3.12393 0.00000 0.00006 -0.00003 0.00003 3.12397 D132 -0.01132 0.00000 0.00006 -0.00001 0.00005 -0.01127 D133 -3.09887 0.00001 0.00092 0.00028 0.00120 -3.09767 D134 0.04446 0.00001 0.00085 0.00026 0.00111 0.04557 D135 -0.01076 -0.00000 -0.00012 0.00001 -0.00011 -0.01087 D136 3.13257 -0.00000 -0.00019 -0.00001 -0.00020 3.13236 D137 3.10205 -0.00001 -0.00093 -0.00026 -0.00119 3.10086 D138 -0.01818 -0.00000 -0.00093 -0.00015 -0.00108 -0.01926 D139 0.01223 0.00000 0.00008 0.00001 0.00009 0.01232 D140 -3.10801 0.00001 0.00009 0.00012 0.00020 -3.10781 D141 0.00243 0.00000 0.00008 -0.00001 0.00007 0.00249 D142 -3.13670 0.00000 0.00009 -0.00003 0.00006 -3.13664 D143 -3.14087 0.00000 0.00015 0.00001 0.00016 -3.14071 D144 0.00319 0.00000 0.00016 -0.00000 0.00016 0.00334 D145 -0.00541 -0.00000 0.00000 -0.00002 -0.00002 -0.00543 D146 -3.14000 0.00000 0.00003 -0.00000 0.00003 -3.13997 D147 3.11472 -0.00001 -0.00000 -0.00013 -0.00013 3.11459 D148 -0.01987 -0.00001 0.00003 -0.00011 -0.00008 -0.01995 D149 0.00454 0.00000 0.00000 0.00000 0.00001 0.00455 D150 -3.14071 -0.00000 -0.00003 0.00000 -0.00003 -3.14074 D151 -3.13952 0.00000 -0.00001 0.00001 0.00001 -3.13952 D152 -0.00160 -0.00000 -0.00004 0.00001 -0.00003 -0.00162 D153 -0.00305 -0.00000 -0.00004 0.00001 -0.00003 -0.00308 D154 -3.14097 0.00000 -0.00001 0.00001 0.00000 -3.14097 D155 3.13149 -0.00000 -0.00007 -0.00001 -0.00008 3.13141 D156 -0.00643 -0.00000 -0.00004 -0.00000 -0.00005 -0.00648 D157 3.08583 -0.00000 -0.00018 0.00004 -0.00015 3.08568 D158 -0.07535 -0.00000 -0.00039 0.00007 -0.00033 -0.07568 D159 -0.00285 -0.00000 0.00002 -0.00008 -0.00006 -0.00291 D160 3.11916 -0.00000 -0.00019 -0.00005 -0.00024 3.11892 D161 -3.08164 0.00000 0.00022 -0.00005 0.00017 -3.08147 D162 0.08062 0.00000 0.00029 0.00005 0.00034 0.08095 D163 0.00830 0.00000 0.00004 0.00006 0.00010 0.00840 D164 -3.11263 0.00001 0.00010 0.00016 0.00026 -3.11237 D165 -0.00356 0.00000 -0.00007 0.00004 -0.00003 -0.00358 D166 3.13346 -0.00000 -0.00009 0.00000 -0.00009 3.13337 D167 -3.12553 0.00000 0.00015 0.00001 0.00016 -3.12538 D168 0.01148 -0.00000 0.00012 -0.00003 0.00009 0.01157 D169 -0.00735 -0.00000 -0.00005 0.00000 -0.00005 -0.00740 D170 -3.13595 -0.00000 0.00003 -0.00001 0.00002 -3.13593 D171 3.11334 -0.00000 -0.00011 -0.00010 -0.00021 3.11313 D172 -0.01526 -0.00000 -0.00004 -0.00011 -0.00015 -0.01541 D173 0.00455 0.00000 0.00005 0.00003 0.00008 0.00463 D174 3.13822 -0.00000 -0.00000 -0.00001 -0.00001 3.13821 D175 -3.13245 0.00000 0.00008 0.00006 0.00014 -3.13231 D176 0.00122 0.00000 0.00003 0.00003 0.00005 0.00127 D177 0.00089 -0.00000 0.00000 -0.00005 -0.00004 0.00085 D178 -3.13277 0.00000 0.00006 -0.00001 0.00005 -3.13272 D179 3.12943 -0.00000 -0.00007 -0.00003 -0.00011 3.12932 D180 -0.00423 0.00000 -0.00002 0.00000 -0.00002 -0.00425 D181 -3.10533 0.00000 0.00041 -0.00031 0.00010 -3.10523 D182 0.01922 0.00001 0.00032 -0.00028 0.00003 0.01925 D183 0.02381 -0.00000 -0.00005 -0.00008 -0.00013 0.02368 D184 -3.13483 -0.00000 -0.00014 -0.00005 -0.00019 -3.13502 D185 3.10998 -0.00001 -0.00045 0.00032 -0.00013 3.10985 D186 -0.02373 -0.00000 -0.00043 0.00034 -0.00009 -0.02382 D187 -0.01989 0.00000 -0.00002 0.00010 0.00008 -0.01981 D188 3.12959 0.00000 0.00000 0.00012 0.00012 3.12971 D189 -0.00766 0.00000 0.00006 0.00002 0.00008 -0.00758 D190 3.13327 0.00000 0.00005 0.00003 0.00008 3.13336 D191 -3.13246 0.00000 0.00015 -0.00001 0.00014 -3.13232 D192 0.00847 0.00000 0.00015 0.00000 0.00015 0.00862 D193 -0.00027 0.00000 0.00007 -0.00005 0.00001 -0.00026 D194 -3.13689 0.00000 0.00006 -0.00001 0.00005 -3.13685 D195 3.13350 -0.00000 0.00005 -0.00007 -0.00003 3.13347 D196 -0.00312 -0.00000 0.00004 -0.00003 0.00001 -0.00312 D197 -0.01277 -0.00000 -0.00001 0.00002 0.00002 -0.01275 D198 3.13830 -0.00000 -0.00014 0.00002 -0.00012 3.13818 D199 3.12949 -0.00000 -0.00000 0.00001 0.00001 3.12950 D200 -0.00263 -0.00000 -0.00014 0.00001 -0.00012 -0.00275 D201 0.01669 -0.00000 -0.00006 -0.00001 -0.00006 0.01663 D202 -3.13438 -0.00000 0.00008 -0.00001 0.00007 -3.13431 D203 -3.12989 -0.00000 -0.00005 -0.00005 -0.00009 -3.12999 D204 0.00222 -0.00000 0.00009 -0.00005 0.00004 0.00226 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.023686 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-4.414007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.471540 -0.220411 -1.145729 2 6 0 -0.785901 -0.234624 -2.880572 3 1 0 -0.678420 -1.291262 -3.145780 4 1 0 -1.564205 0.173185 -3.532914 5 6 0 0.553338 0.484129 -3.109000 6 1 0 0.668972 0.641565 -4.187290 7 1 0 0.551334 1.482387 -2.655608 8 6 0 1.764342 -0.316806 -2.604389 9 1 0 2.680160 0.008580 -3.106880 10 1 0 1.618880 -1.375348 -2.841058 11 15 0 2.011926 -0.132431 -0.771170 12 46 0 0.030390 -0.165060 0.577890 13 6 0 -2.471209 -1.749781 -1.164477 14 6 0 -3.730600 -1.817358 -1.773891 15 6 0 -1.905460 -2.910066 -0.617052 16 6 0 -4.417215 -3.030353 -1.826762 17 1 0 -4.179483 -0.922269 -2.191752 18 6 0 -2.590961 -4.122289 -0.678326 19 1 0 -0.936449 -2.847892 -0.128295 20 6 0 -3.849140 -4.182690 -1.280515 21 1 0 -5.396797 -3.074895 -2.293119 22 1 0 -2.148989 -5.014138 -0.244860 23 1 0 -4.387989 -5.124528 -1.319749 24 6 0 -2.670245 1.157371 -1.169809 25 6 0 -2.432005 2.293507 -1.956505 26 6 0 -3.788062 1.134166 -0.321416 27 6 0 -3.302232 3.382275 -1.906546 28 1 0 -1.565266 2.341228 -2.607049 29 6 0 -4.658579 2.220797 -0.281816 30 1 0 -3.970247 0.277730 0.316898 31 6 0 -4.419362 3.346482 -1.071392 32 1 0 -3.106361 4.255898 -2.520875 33 1 0 -5.515671 2.189664 0.383285 34 1 0 -5.096613 4.194266 -1.031978 35 6 0 3.426562 -1.231416 -0.411667 36 6 0 3.679283 -2.387434 -1.163597 37 6 0 4.246260 -0.941781 0.692120 38 6 0 4.738317 -3.231962 -0.828496 39 1 0 3.057601 -2.640524 -2.015536 40 6 0 5.302925 -1.787557 1.020715 41 1 0 4.040172 -0.068359 1.298138 42 6 0 5.553864 -2.932560 0.262358 43 1 0 4.924728 -4.121421 -1.422970 44 1 0 5.927745 -1.553029 1.877022 45 1 0 6.378394 -3.589572 0.522370 46 6 0 2.723166 1.554480 -0.704242 47 6 0 4.004356 1.828966 -1.204185 48 6 0 1.942971 2.602481 -0.199088 49 6 0 4.494349 3.133213 -1.201155 50 1 0 4.622881 1.018337 -1.577833 51 6 0 2.433183 3.908990 -0.203054 52 1 0 0.962532 2.384036 0.212523 53 6 0 3.707796 4.175238 -0.702928 54 1 0 5.490352 3.337310 -1.582807 55 1 0 1.823350 4.714036 0.195421 56 1 0 4.092656 5.190701 -0.698491 57 6 0 -1.603992 0.049580 1.786915 58 6 0 -2.418155 -1.015848 2.181523 59 6 0 -1.924021 1.340070 2.225458 60 6 0 -3.548385 -0.792001 2.976513 61 1 0 -2.192268 -2.027471 1.862854 62 6 0 -3.047809 1.565406 3.022066 63 1 0 -1.299146 2.181121 1.940242 64 6 0 -3.871130 0.500009 3.392898 65 1 0 -4.174959 -1.631376 3.267920 66 1 0 -3.282403 2.575173 3.349086 67 1 0 -4.750060 0.674158 4.007249 68 35 0 1.459553 -0.040792 2.635549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142827 0.0683394 0.0636270 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.7290318911 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.5076951664 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24961 LenP2D= 76124. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000434 -0.000108 -0.000022 Ang= 0.05 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175313 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24961 LenP2D= 76124. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005760 0.000044280 0.000034360 2 6 0.000008416 -0.000005129 -0.000015042 3 1 0.000001349 -0.000004022 -0.000005896 4 1 -0.000006979 0.000008738 0.000003888 5 6 -0.000016872 -0.000002810 0.000001788 6 1 0.000001766 -0.000000105 -0.000001400 7 1 -0.000004879 0.000011293 0.000002603 8 6 0.000002848 0.000011081 -0.000005205 9 1 -0.000003060 -0.000002974 -0.000004372 10 1 -0.000005547 -0.000003015 0.000004900 11 15 0.000033398 0.000050988 0.000024086 12 46 -0.000068101 -0.000067874 -0.000058687 13 6 0.000021153 0.000033428 0.000008408 14 6 -0.000031235 -0.000004230 -0.000021229 15 6 0.000002150 -0.000032722 0.000014837 16 6 0.000009222 -0.000022647 0.000013789 17 1 0.000000354 -0.000000364 0.000009012 18 6 -0.000027755 0.000016053 -0.000009522 19 1 0.000002425 0.000008139 -0.000006708 20 6 0.000035120 0.000029250 0.000007198 21 1 -0.000001184 0.000010853 -0.000001463 22 1 0.000004699 0.000002016 0.000003419 23 1 0.000000534 0.000001932 -0.000000109 24 6 -0.000015811 -0.000014651 0.000005271 25 6 -0.000003014 0.000012919 -0.000004208 26 6 0.000000353 0.000003765 0.000007421 27 6 -0.000005519 -0.000000255 0.000006133 28 1 -0.000003805 -0.000002711 0.000001982 29 6 -0.000002032 0.000011079 -0.000001345 30 1 0.000004775 -0.000002745 -0.000008543 31 6 -0.000002166 -0.000000829 -0.000004386 32 1 -0.000005773 0.000002532 -0.000000198 33 1 -0.000002087 0.000004059 0.000003382 34 1 -0.000004178 0.000005017 0.000000343 35 6 0.000006726 -0.000000010 -0.000015468 36 6 0.000009620 -0.000013721 -0.000011044 37 6 -0.000004552 -0.000009484 0.000007287 38 6 0.000003380 -0.000004872 -0.000001234 39 1 0.000002538 -0.000002654 0.000000587 40 6 0.000003477 -0.000005404 -0.000002973 41 1 -0.000000991 -0.000010796 -0.000001977 42 6 0.000004549 -0.000005273 -0.000000595 43 1 0.000003271 -0.000005533 -0.000000981 44 1 0.000002377 -0.000007118 -0.000000914 45 1 0.000004139 -0.000007453 -0.000002024 46 6 -0.000004833 -0.000006515 0.000015729 47 6 0.000009023 -0.000004748 -0.000004617 48 6 0.000002815 0.000000678 -0.000015620 49 6 -0.000005078 0.000006199 -0.000008469 50 1 -0.000002997 -0.000001334 0.000000344 51 6 0.000003433 -0.000012304 0.000001350 52 1 -0.000009041 -0.000009098 0.000000683 53 6 -0.000013649 -0.000006675 0.000005501 54 1 -0.000002365 -0.000007873 -0.000002673 55 1 -0.000000386 -0.000003591 0.000000725 56 1 -0.000003416 -0.000005540 -0.000002032 57 6 0.000057185 -0.000043790 0.000056933 58 6 -0.000006408 0.000022675 -0.000011262 59 6 -0.000007825 0.000023411 -0.000006164 60 6 0.000011822 0.000006262 -0.000008391 61 1 0.000000543 -0.000000298 -0.000005289 62 6 -0.000014846 0.000008941 0.000003735 63 1 -0.000001558 0.000001456 0.000002639 64 6 0.000009656 0.000003298 0.000007270 65 1 0.000005011 0.000001373 0.000001361 66 1 0.000003619 0.000001354 0.000000618 67 1 0.000002351 0.000001736 -0.000001007 68 35 0.000008085 -0.000003634 -0.000006538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068101 RMS 0.000014845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081199 RMS 0.000008607 Search for a local minimum. Step number 51 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -1.18D-07 DEPred=-4.41D-07 R= 2.68D-01 Trust test= 2.68D-01 RLast= 2.42D-02 DXMaxT set to 1.20D-01 ITU= 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00076 0.00146 0.00190 0.00445 Eigenvalues --- 0.00482 0.00627 0.00819 0.01083 0.01364 Eigenvalues --- 0.01471 0.01615 0.01684 0.01794 0.01898 Eigenvalues --- 0.01925 0.01967 0.02037 0.02048 0.02058 Eigenvalues --- 0.02059 0.02077 0.02088 0.02089 0.02100 Eigenvalues --- 0.02105 0.02113 0.02119 0.02123 0.02124 Eigenvalues --- 0.02127 0.02133 0.02135 0.02136 0.02140 Eigenvalues --- 0.02141 0.02144 0.02144 0.02145 0.02149 Eigenvalues --- 0.02153 0.02155 0.02162 0.02165 0.02171 Eigenvalues --- 0.02174 0.02183 0.02190 0.02196 0.02214 Eigenvalues --- 0.02260 0.02273 0.02330 0.02386 0.02598 Eigenvalues --- 0.02718 0.02880 0.03220 0.04070 0.04344 Eigenvalues --- 0.04630 0.04825 0.05241 0.05908 0.06469 Eigenvalues --- 0.07093 0.07721 0.08180 0.08460 0.08560 Eigenvalues --- 0.08604 0.09097 0.09866 0.10595 0.11389 Eigenvalues --- 0.12373 0.13182 0.13882 0.14874 0.15122 Eigenvalues --- 0.15572 0.15845 0.15899 0.15959 0.15987 Eigenvalues --- 0.15992 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16013 0.16016 0.16032 0.16037 0.16046 Eigenvalues --- 0.16096 0.16135 0.16180 0.16281 0.16588 Eigenvalues --- 0.16863 0.17459 0.17899 0.20577 0.21546 Eigenvalues --- 0.21877 0.21953 0.21997 0.22005 0.22013 Eigenvalues --- 0.22016 0.22046 0.22054 0.22076 0.22091 Eigenvalues --- 0.22374 0.22891 0.23191 0.23431 0.23565 Eigenvalues --- 0.23597 0.23798 0.24264 0.24424 0.24536 Eigenvalues --- 0.25651 0.26836 0.27995 0.28492 0.31083 Eigenvalues --- 0.31495 0.33713 0.33994 0.34026 0.34203 Eigenvalues --- 0.34265 0.34547 0.34778 0.35009 0.35042 Eigenvalues --- 0.35056 0.35092 0.35095 0.35131 0.35188 Eigenvalues --- 0.35236 0.35249 0.35266 0.35273 0.35279 Eigenvalues --- 0.35303 0.35357 0.35444 0.35467 0.35477 Eigenvalues --- 0.35516 0.35985 0.36008 0.36294 0.36357 Eigenvalues --- 0.36486 0.37158 0.40376 0.41098 0.41510 Eigenvalues --- 0.41705 0.41784 0.41907 0.41963 0.42065 Eigenvalues --- 0.42259 0.42523 0.43014 0.44954 0.45140 Eigenvalues --- 0.45189 0.45329 0.45553 0.45606 0.45736 Eigenvalues --- 0.45769 0.45940 0.46133 0.46235 0.46279 Eigenvalues --- 0.46324 0.46399 0.46578 0.46612 0.46775 Eigenvalues --- 0.46857 0.47867 0.50809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.45850790D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00680 -2.00000 0.45009 1.03550 -0.49240 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00450159 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52523 -0.00001 -0.00002 -0.00002 -0.00004 3.52519 R2 4.32154 0.00002 0.00009 -0.00009 0.00000 4.32154 R3 3.45291 0.00000 -0.00001 -0.00006 -0.00007 3.45283 R4 3.45141 -0.00002 -0.00009 0.00001 -0.00009 3.45132 R5 2.06869 -0.00000 -0.00000 0.00000 0.00000 2.06869 R6 2.06803 0.00000 0.00001 -0.00000 0.00000 2.06804 R7 2.90449 0.00001 0.00002 0.00000 0.00002 2.90452 R8 2.07084 -0.00000 0.00000 0.00001 0.00001 2.07085 R9 2.07189 0.00000 0.00002 0.00001 0.00003 2.07192 R10 2.90469 -0.00000 -0.00002 -0.00004 -0.00007 2.90462 R11 2.06758 -0.00000 -0.00000 -0.00001 -0.00001 2.06757 R12 2.06809 0.00000 -0.00001 -0.00002 -0.00002 2.06807 R13 3.51305 0.00000 -0.00001 0.00001 -0.00000 3.51305 R14 4.53043 -0.00001 -0.00021 -0.00037 -0.00057 4.52985 R15 3.45267 0.00001 -0.00001 -0.00010 -0.00011 3.45256 R16 3.46187 -0.00001 -0.00007 -0.00005 -0.00012 3.46175 R17 3.86310 0.00001 0.00004 0.00007 0.00011 3.86321 R18 4.74013 0.00000 0.00004 -0.00021 -0.00017 4.73996 R19 2.64698 -0.00002 -0.00003 -0.00001 -0.00005 2.64693 R20 2.64967 0.00002 0.00004 0.00003 0.00007 2.64974 R21 2.63588 0.00001 0.00003 0.00000 0.00003 2.63591 R22 2.05041 -0.00001 -0.00000 -0.00000 -0.00000 2.05040 R23 2.63422 -0.00001 -0.00002 -0.00000 -0.00003 2.63419 R24 2.05428 0.00000 0.00000 -0.00000 0.00000 2.05428 R25 2.63817 -0.00002 -0.00003 -0.00001 -0.00004 2.63813 R26 2.05194 -0.00000 -0.00000 -0.00001 -0.00001 2.05194 R27 2.63838 0.00002 0.00003 0.00001 0.00004 2.63843 R28 2.05157 0.00000 0.00000 0.00000 0.00001 2.05158 R29 2.05186 0.00000 -0.00000 0.00000 0.00000 2.05186 R30 2.64997 0.00000 0.00000 0.00001 0.00002 2.64998 R31 2.65224 0.00001 -0.00001 0.00001 0.00000 2.65224 R32 2.63561 -0.00000 -0.00001 0.00001 -0.00000 2.63561 R33 2.04991 0.00000 0.00001 -0.00002 -0.00001 2.04990 R34 2.63218 0.00000 -0.00000 -0.00001 -0.00001 2.63217 R35 2.04765 0.00001 0.00001 -0.00002 -0.00001 2.04764 R36 2.63665 0.00000 0.00001 -0.00001 -0.00000 2.63665 R37 2.05188 0.00000 0.00000 0.00000 0.00000 2.05189 R38 2.63738 -0.00000 -0.00000 -0.00000 -0.00000 2.63738 R39 2.05097 -0.00000 -0.00000 0.00000 -0.00000 2.05097 R40 2.05186 0.00000 -0.00000 0.00000 0.00000 2.05187 R41 2.64942 -0.00000 0.00001 -0.00000 0.00000 2.64943 R42 2.65514 0.00001 0.00000 -0.00002 -0.00002 2.65512 R43 2.63688 -0.00000 -0.00000 -0.00002 -0.00003 2.63685 R44 2.04958 0.00000 0.00001 0.00003 0.00003 2.04962 R45 2.63198 0.00000 0.00000 0.00001 0.00002 2.63200 R46 2.04632 -0.00000 0.00000 -0.00000 0.00000 2.04632 R47 2.63529 -0.00000 0.00000 0.00002 0.00002 2.63530 R48 2.05214 0.00000 0.00000 0.00000 0.00000 2.05215 R49 2.63825 -0.00000 -0.00001 -0.00001 -0.00002 2.63823 R50 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R51 2.05200 0.00000 -0.00000 0.00000 0.00000 2.05200 R52 2.65016 -0.00000 -0.00001 0.00000 -0.00001 2.65015 R53 2.64709 -0.00000 -0.00000 0.00000 -0.00000 2.64709 R54 2.63287 0.00001 -0.00000 0.00000 -0.00000 2.63287 R55 2.05216 0.00000 0.00001 0.00001 0.00001 2.05218 R56 2.63702 -0.00001 -0.00001 -0.00000 -0.00001 2.63702 R57 2.05138 -0.00001 -0.00002 -0.00001 -0.00002 2.05136 R58 2.64069 -0.00001 -0.00000 0.00000 -0.00000 2.64069 R59 2.05219 -0.00000 -0.00000 -0.00000 -0.00001 2.05218 R60 2.63574 0.00001 0.00001 -0.00001 -0.00001 2.63574 R61 2.05171 -0.00000 -0.00000 -0.00000 -0.00000 2.05170 R62 2.05216 -0.00000 0.00000 -0.00000 0.00000 2.05216 R63 2.64137 -0.00002 -0.00002 0.00001 -0.00001 2.64136 R64 2.64569 0.00001 0.00003 0.00000 0.00003 2.64572 R65 2.64530 0.00001 0.00002 0.00002 0.00003 2.64534 R66 2.04925 -0.00000 0.00001 0.00001 0.00002 2.04927 R67 2.63768 -0.00001 -0.00002 0.00001 -0.00001 2.63767 R68 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R69 2.63671 -0.00000 -0.00000 -0.00000 -0.00000 2.63671 R70 2.05456 0.00000 0.00000 0.00001 0.00001 2.05457 R71 2.63916 0.00001 0.00001 0.00000 0.00001 2.63917 R72 2.05417 -0.00000 -0.00000 -0.00000 -0.00000 2.05416 R73 2.05301 0.00000 0.00000 0.00001 0.00001 2.05301 A1 2.04848 0.00001 -0.00004 -0.00017 -0.00021 2.04827 A2 1.75704 0.00000 0.00012 0.00001 0.00013 1.75717 A3 1.80772 -0.00000 -0.00005 0.00004 -0.00001 1.80771 A4 1.96851 -0.00001 -0.00016 -0.00022 -0.00038 1.96813 A5 2.00725 -0.00001 0.00009 0.00027 0.00036 2.00760 A6 1.84647 0.00001 0.00005 0.00007 0.00013 1.84660 A7 1.84288 -0.00001 -0.00004 0.00000 -0.00004 1.84284 A8 1.86515 0.00001 0.00005 -0.00001 0.00005 1.86519 A9 2.04306 0.00000 0.00004 0.00007 0.00011 2.04317 A10 1.85991 0.00000 -0.00001 -0.00003 -0.00004 1.85987 A11 1.90691 0.00000 0.00000 -0.00004 -0.00004 1.90687 A12 1.93568 -0.00001 -0.00005 0.00000 -0.00004 1.93563 A13 1.88112 0.00000 -0.00003 0.00000 -0.00002 1.88110 A14 1.94199 0.00000 0.00004 0.00003 0.00007 1.94206 A15 1.97580 -0.00001 -0.00004 -0.00000 -0.00005 1.97575 A16 1.85073 -0.00001 -0.00003 -0.00000 -0.00003 1.85070 A17 1.89100 0.00001 0.00001 -0.00001 0.00000 1.89100 A18 1.91783 0.00001 0.00005 -0.00002 0.00002 1.91786 A19 1.93235 -0.00000 -0.00001 0.00000 -0.00001 1.93234 A20 1.90529 0.00000 -0.00001 -0.00002 -0.00003 1.90526 A21 1.95733 0.00000 0.00000 -0.00000 0.00000 1.95733 A22 1.87506 -0.00000 -0.00003 -0.00003 -0.00006 1.87500 A23 1.88801 -0.00000 -0.00004 -0.00010 -0.00014 1.88787 A24 1.90380 -0.00000 0.00010 0.00014 0.00024 1.90404 A25 2.03027 0.00001 0.00018 0.00042 0.00060 2.03088 A26 1.81058 0.00001 0.00016 0.00011 0.00028 1.81086 A27 1.75083 -0.00001 -0.00004 0.00005 0.00001 1.75084 A28 2.11887 -0.00003 -0.00071 -0.00102 -0.00173 2.11714 A29 1.88901 0.00001 0.00039 0.00022 0.00061 1.88962 A30 1.81944 0.00002 0.00013 0.00040 0.00053 1.81997 A31 1.69012 -0.00002 -0.00005 -0.00004 -0.00009 1.69004 A32 1.49394 0.00002 -0.00013 -0.00014 -0.00027 1.49367 A33 3.02906 -0.00000 -0.00009 0.00031 0.00021 3.02928 A34 3.01652 -0.00000 0.00032 0.00028 0.00060 3.01712 A35 1.56080 0.00002 0.00008 -0.00017 -0.00009 1.56072 A36 1.53595 -0.00002 0.00007 0.00041 0.00047 1.53643 A37 2.13737 0.00002 0.00009 0.00003 0.00011 2.13749 A38 2.05768 -0.00002 -0.00005 -0.00001 -0.00007 2.05761 A39 2.08600 -0.00001 -0.00003 -0.00001 -0.00004 2.08596 A40 2.09559 0.00001 0.00003 0.00002 0.00005 2.09564 A41 2.09407 0.00000 0.00002 0.00000 0.00003 2.09410 A42 2.09341 -0.00001 -0.00005 -0.00002 -0.00008 2.09334 A43 2.09906 -0.00000 -0.00000 -0.00001 -0.00001 2.09905 A44 2.08045 -0.00001 -0.00002 0.00003 0.00000 2.08045 A45 2.10349 0.00001 0.00002 -0.00002 0.00001 2.10349 A46 2.09749 -0.00000 -0.00001 -0.00000 -0.00001 2.09748 A47 2.08982 -0.00000 -0.00002 -0.00001 -0.00003 2.08979 A48 2.09588 0.00001 0.00003 0.00001 0.00004 2.09592 A49 2.09409 0.00000 0.00002 0.00001 0.00003 2.09412 A50 2.09052 0.00000 -0.00000 -0.00002 -0.00002 2.09050 A51 2.09849 -0.00000 -0.00002 0.00000 -0.00001 2.09847 A52 2.09411 -0.00000 -0.00002 -0.00001 -0.00002 2.09408 A53 2.09429 0.00001 0.00003 0.00000 0.00003 2.09432 A54 2.09478 -0.00000 -0.00002 0.00000 -0.00001 2.09477 A55 2.10259 -0.00001 -0.00006 -0.00001 -0.00006 2.10252 A56 2.09703 0.00001 0.00005 0.00004 0.00009 2.09713 A57 2.08039 -0.00000 0.00001 -0.00004 -0.00003 2.08036 A58 2.10177 0.00000 -0.00000 0.00002 0.00002 2.10178 A59 2.10346 -0.00001 -0.00002 0.00000 -0.00002 2.10344 A60 2.07794 0.00000 0.00002 -0.00002 0.00000 2.07794 A61 2.09676 -0.00000 -0.00001 0.00002 0.00002 2.09677 A62 2.09794 0.00001 0.00002 -0.00002 0.00001 2.09795 A63 2.08837 -0.00001 -0.00002 -0.00001 -0.00002 2.08835 A64 2.09554 0.00000 -0.00000 0.00001 0.00000 2.09554 A65 2.08894 -0.00000 -0.00000 -0.00000 -0.00000 2.08894 A66 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A67 2.10136 0.00000 0.00001 0.00000 0.00001 2.10137 A68 2.08127 -0.00000 -0.00001 -0.00000 -0.00001 2.08125 A69 2.10040 0.00000 0.00001 -0.00000 0.00001 2.10040 A70 2.09043 0.00000 -0.00000 -0.00001 -0.00001 2.09042 A71 2.09566 -0.00000 0.00000 0.00000 0.00000 2.09567 A72 2.09707 0.00000 0.00000 0.00001 0.00001 2.09708 A73 2.12939 -0.00002 -0.00001 -0.00015 -0.00016 2.12923 A74 2.07406 0.00003 0.00002 0.00011 0.00013 2.07419 A75 2.07846 -0.00001 -0.00003 -0.00001 -0.00004 2.07842 A76 2.10255 0.00001 0.00002 0.00001 0.00003 2.10258 A77 2.10640 -0.00000 0.00001 0.00001 0.00002 2.10642 A78 2.07423 -0.00000 -0.00003 -0.00002 -0.00005 2.07418 A79 2.09759 0.00000 0.00002 0.00001 0.00002 2.09762 A80 2.08850 0.00000 0.00001 0.00004 0.00005 2.08856 A81 2.09689 -0.00001 -0.00003 -0.00005 -0.00008 2.09681 A82 2.09643 0.00000 0.00000 -0.00000 0.00000 2.09644 A83 2.08810 0.00000 -0.00000 -0.00000 -0.00000 2.08810 A84 2.09865 -0.00000 0.00000 0.00000 0.00000 2.09865 A85 2.10162 0.00000 0.00000 0.00000 0.00000 2.10163 A86 2.08464 0.00000 0.00000 -0.00001 -0.00001 2.08464 A87 2.09690 -0.00000 -0.00000 0.00001 0.00000 2.09690 A88 2.08964 -0.00000 -0.00001 -0.00001 -0.00002 2.08962 A89 2.09609 0.00000 0.00001 0.00001 0.00002 2.09611 A90 2.09745 0.00000 0.00000 0.00000 0.00000 2.09746 A91 2.11987 0.00002 -0.00002 0.00009 0.00007 2.11993 A92 2.07814 -0.00002 -0.00000 -0.00011 -0.00011 2.07803 A93 2.08398 -0.00000 0.00002 0.00002 0.00004 2.08402 A94 2.09872 0.00000 -0.00000 -0.00002 -0.00002 2.09870 A95 2.09081 0.00000 -0.00001 -0.00002 -0.00004 2.09078 A96 2.09349 -0.00000 0.00001 0.00004 0.00005 2.09354 A97 2.09877 0.00000 -0.00002 -0.00001 -0.00003 2.09874 A98 2.08200 -0.00001 -0.00001 -0.00004 -0.00005 2.08196 A99 2.10222 0.00001 0.00003 0.00004 0.00008 2.10230 A100 2.09540 -0.00000 -0.00002 -0.00000 -0.00002 2.09538 A101 2.09177 0.00000 0.00001 0.00001 0.00002 2.09179 A102 2.09601 0.00000 0.00001 -0.00001 -0.00001 2.09600 A103 2.09528 0.00000 0.00000 -0.00001 -0.00000 2.09528 A104 2.08963 -0.00000 -0.00001 0.00001 -0.00000 2.08963 A105 2.09820 0.00000 0.00001 -0.00000 0.00000 2.09820 A106 2.09418 -0.00000 0.00001 0.00001 0.00003 2.09421 A107 2.09354 0.00000 -0.00001 -0.00001 -0.00003 2.09352 A108 2.09543 0.00000 0.00000 0.00000 0.00000 2.09544 A109 2.15631 0.00008 0.00010 0.00002 0.00012 2.15642 A110 2.05419 -0.00008 -0.00010 -0.00000 -0.00010 2.05410 A111 2.07262 0.00000 -0.00000 -0.00002 -0.00002 2.07260 A112 2.10451 -0.00000 -0.00001 0.00001 0.00000 2.10451 A113 2.10224 0.00000 0.00001 0.00001 0.00002 2.10227 A114 2.07630 0.00000 -0.00000 -0.00002 -0.00002 2.07628 A115 2.10786 0.00000 0.00001 0.00002 0.00003 2.10789 A116 2.09452 -0.00000 -0.00000 -0.00002 -0.00002 2.09449 A117 2.08078 0.00000 -0.00001 -0.00000 -0.00001 2.08077 A118 2.09938 0.00000 0.00001 -0.00000 0.00000 2.09939 A119 2.08756 -0.00000 -0.00001 0.00001 0.00000 2.08757 A120 2.09624 -0.00000 -0.00000 -0.00001 -0.00001 2.09623 A121 2.09789 -0.00000 -0.00001 -0.00001 -0.00002 2.09787 A122 2.08911 0.00000 0.00002 0.00002 0.00004 2.08915 A123 2.09617 -0.00000 -0.00001 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-0.00318 -1.29157 D71 -2.35149 -0.00001 -0.00138 -0.00313 -0.00451 -2.35600 D72 0.84476 0.00000 -0.00087 -0.00220 -0.00307 0.84169 D73 -1.20024 0.00001 0.00081 0.00090 0.00171 -1.19853 D74 1.88852 0.00001 0.00086 0.00083 0.00169 1.89021 D75 2.94818 0.00000 0.00046 0.00029 0.00076 2.94894 D76 -0.24624 0.00000 0.00052 0.00022 0.00074 -0.24550 D77 0.67029 0.00002 0.00101 0.00115 0.00215 0.67244 D78 -2.52414 0.00002 0.00106 0.00107 0.00213 -2.52201 D79 1.39444 0.00001 0.00024 0.00003 0.00026 1.39470 D80 -1.73460 0.00001 0.00017 0.00010 0.00027 -1.73433 D81 -2.96611 0.00000 -0.00037 -0.00072 -0.00110 -2.96720 D82 0.18804 0.00000 -0.00044 -0.00065 -0.00109 0.18695 D83 -1.76079 0.00001 -0.00005 0.00040 0.00036 -1.76043 D84 1.39336 0.00001 -0.00012 0.00048 0.00037 1.39373 D85 3.07652 0.00000 0.00007 0.00002 0.00008 3.07660 D86 -0.08157 0.00000 0.00011 0.00004 0.00015 -0.08141 D87 0.00658 0.00000 -0.00007 0.00001 -0.00006 0.00652 D88 3.13168 0.00000 -0.00002 0.00004 0.00001 3.13169 D89 -3.07339 -0.00000 -0.00002 -0.00004 -0.00005 -3.07344 D90 0.08893 0.00000 -0.00000 0.00002 0.00002 0.08894 D91 -0.00020 0.00000 0.00012 -0.00003 0.00009 -0.00011 D92 -3.12107 0.00000 0.00013 0.00002 0.00016 -3.12091 D93 -0.00697 -0.00000 0.00001 -0.00000 0.00001 -0.00697 D94 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D95 -3.13208 -0.00000 -0.00004 -0.00003 -0.00007 -3.13215 D96 0.00760 -0.00000 -0.00004 -0.00003 -0.00007 0.00752 D97 -0.00581 -0.00000 -0.00011 0.00004 -0.00006 -0.00587 D98 -3.13306 -0.00000 -0.00005 0.00003 -0.00003 -3.13309 D99 3.11479 -0.00000 -0.00012 -0.00002 -0.00013 3.11466 D100 -0.01246 -0.00000 -0.00007 -0.00003 -0.00010 -0.01256 D101 0.00095 -0.00000 0.00001 0.00001 0.00002 0.00097 D102 3.13728 -0.00000 -0.00001 0.00001 0.00000 3.13728 D103 -3.13872 -0.00000 0.00001 0.00001 0.00003 -3.13870 D104 -0.00240 -0.00000 -0.00000 0.00002 0.00001 -0.00238 D105 0.00544 0.00000 0.00004 -0.00003 0.00001 0.00545 D106 -3.13089 0.00000 0.00006 -0.00003 0.00002 -3.13086 D107 3.13262 -0.00000 -0.00001 -0.00002 -0.00003 3.13260 D108 -0.00370 0.00000 0.00001 -0.00002 -0.00001 -0.00372 D109 -3.06695 0.00000 0.00000 0.00002 0.00002 -3.06693 D110 0.06718 0.00000 0.00002 0.00002 0.00003 0.06722 D111 -0.01082 0.00000 0.00002 0.00000 0.00002 -0.01080 D112 3.12331 0.00000 0.00003 0.00000 0.00004 3.12335 D113 3.07437 -0.00000 -0.00004 0.00001 -0.00003 3.07434 D114 -0.05111 0.00000 0.00008 0.00003 0.00011 -0.05101 D115 0.01797 -0.00000 -0.00005 0.00002 -0.00003 0.01794 D116 -3.10752 0.00000 0.00007 0.00004 0.00011 -3.10741 D117 -0.00098 0.00000 0.00003 -0.00002 0.00000 -0.00098 D118 -3.14149 -0.00000 -0.00001 0.00001 0.00000 -3.14149 D119 -3.13522 0.00000 0.00001 -0.00002 -0.00001 -3.13524 D120 0.00745 -0.00000 -0.00002 0.00001 -0.00001 0.00744 D121 -0.01340 0.00000 0.00003 -0.00003 0.00001 -0.01339 D122 -3.13612 0.00000 0.00005 -0.00003 0.00002 -3.13611 D123 3.11217 -0.00000 -0.00008 -0.00005 -0.00013 3.11204 D124 -0.01055 -0.00000 -0.00007 -0.00005 -0.00012 -0.01067 D125 0.00574 -0.00000 -0.00004 0.00002 -0.00002 0.00572 D126 3.14098 -0.00000 -0.00004 0.00000 -0.00003 3.14095 D127 -3.13694 -0.00000 -0.00001 -0.00001 -0.00002 -3.13696 D128 -0.00170 0.00000 -0.00000 -0.00003 -0.00003 -0.00173 D129 0.00145 0.00000 0.00001 0.00001 0.00002 0.00147 D130 -3.13378 0.00000 0.00000 0.00002 0.00003 -3.13376 D131 3.12397 0.00000 -0.00000 0.00001 0.00001 3.12398 D132 -0.01127 -0.00000 -0.00001 0.00003 0.00002 -0.01125 D133 -3.09767 0.00000 0.00042 0.00078 0.00120 -3.09646 D134 0.04557 0.00000 0.00035 0.00076 0.00111 0.04668 D135 -0.01087 -0.00000 -0.00008 -0.00015 -0.00024 -0.01111 D136 3.13236 -0.00000 -0.00015 -0.00018 -0.00033 3.13204 D137 3.10086 -0.00001 -0.00039 -0.00080 -0.00119 3.09968 D138 -0.01926 -0.00000 -0.00026 -0.00082 -0.00108 -0.02034 D139 0.01232 0.00000 0.00010 0.00011 0.00021 0.01253 D140 -3.10781 0.00000 0.00023 0.00009 0.00032 -3.10748 D141 0.00249 -0.00000 0.00002 0.00009 0.00011 0.00261 D142 -3.13664 -0.00000 -0.00002 0.00007 0.00006 -3.13658 D143 -3.14071 0.00000 0.00009 0.00012 0.00020 -3.14051 D144 0.00334 0.00000 0.00005 0.00010 0.00015 0.00349 D145 -0.00543 -0.00000 -0.00006 -0.00001 -0.00007 -0.00550 D146 -3.13997 -0.00000 0.00001 -0.00002 -0.00001 -3.13998 D147 3.11459 -0.00000 -0.00019 0.00001 -0.00018 3.11441 D148 -0.01995 -0.00000 -0.00013 0.00001 -0.00012 -0.02007 D149 0.00455 0.00000 0.00003 0.00001 0.00003 0.00458 D150 -3.14074 -0.00000 -0.00003 -0.00003 -0.00006 -3.14080 D151 -3.13952 0.00000 0.00006 0.00003 0.00009 -3.13943 D152 -0.00162 0.00000 0.00001 -0.00001 -0.00000 -0.00163 D153 -0.00308 0.00000 -0.00001 -0.00005 -0.00005 -0.00313 D154 -3.14097 0.00000 0.00004 -0.00001 0.00004 -3.14093 D155 3.13141 -0.00000 -0.00007 -0.00004 -0.00011 3.13130 D156 -0.00648 0.00000 -0.00002 -0.00001 -0.00002 -0.00650 D157 3.08568 -0.00000 -0.00005 -0.00001 -0.00006 3.08562 D158 -0.07568 0.00000 -0.00004 -0.00010 -0.00014 -0.07582 D159 -0.00291 -0.00000 -0.00010 0.00006 -0.00004 -0.00295 D160 3.11892 0.00000 -0.00009 -0.00002 -0.00011 3.11880 D161 -3.08147 0.00000 0.00007 0.00002 0.00009 -3.08138 D162 0.08095 0.00000 0.00012 0.00016 0.00027 0.08123 D163 0.00840 0.00000 0.00012 -0.00005 0.00007 0.00847 D164 -3.11237 0.00000 0.00017 0.00009 0.00025 -3.11211 D165 -0.00358 0.00000 0.00001 -0.00004 -0.00003 -0.00361 D166 3.13337 0.00000 0.00000 -0.00007 -0.00007 3.13330 D167 -3.12538 -0.00000 0.00000 0.00004 0.00004 -3.12533 D168 0.01157 -0.00000 -0.00000 0.00001 0.00001 0.01158 D169 -0.00740 -0.00000 -0.00006 0.00002 -0.00004 -0.00744 D170 -3.13593 -0.00000 -0.00006 0.00002 -0.00004 -3.13597 D171 3.11313 -0.00000 -0.00010 -0.00012 -0.00023 3.11290 D172 -0.01541 -0.00000 -0.00010 -0.00012 -0.00023 -0.01564 D173 0.00463 0.00000 0.00006 0.00001 0.00006 0.00470 D174 3.13821 0.00000 0.00002 0.00002 0.00005 3.13826 D175 -3.13231 0.00000 0.00006 0.00004 0.00010 -3.13221 D176 0.00127 0.00000 0.00003 0.00005 0.00008 0.00135 D177 0.00085 -0.00000 -0.00003 0.00000 -0.00003 0.00082 D178 -3.13272 -0.00000 0.00000 -0.00001 -0.00001 -3.13273 D179 3.12932 -0.00000 -0.00003 0.00000 -0.00003 3.12929 D180 -0.00425 0.00000 0.00000 -0.00001 -0.00001 -0.00426 D181 -3.10523 0.00000 -0.00006 -0.00001 -0.00007 -3.10530 D182 0.01925 0.00000 -0.00006 -0.00003 -0.00009 0.01916 D183 0.02368 0.00000 0.00001 -0.00009 -0.00008 0.02360 D184 -3.13502 0.00000 0.00001 -0.00011 -0.00010 -3.13512 D185 3.10985 -0.00000 0.00009 -0.00005 0.00003 3.10988 D186 -0.02382 0.00000 0.00011 0.00002 0.00013 -0.02369 D187 -0.01981 -0.00000 0.00002 0.00002 0.00004 -0.01977 D188 3.12971 -0.00000 0.00004 0.00009 0.00014 3.12984 D189 -0.00758 0.00000 -0.00002 0.00010 0.00007 -0.00751 D190 3.13336 0.00000 0.00003 0.00005 0.00008 3.13344 D191 -3.13232 -0.00000 -0.00002 0.00012 0.00010 -3.13222 D192 0.00862 -0.00000 0.00003 0.00007 0.00011 0.00872 D193 -0.00026 0.00000 -0.00004 0.00004 -0.00000 -0.00026 D194 -3.13685 0.00000 -0.00001 0.00006 0.00005 -3.13679 D195 3.13347 -0.00000 -0.00006 -0.00003 -0.00009 3.13338 D196 -0.00312 -0.00000 -0.00003 -0.00001 -0.00004 -0.00316 D197 -0.01275 -0.00000 0.00001 -0.00004 -0.00003 -0.01278 D198 3.13818 0.00000 0.00005 -0.00008 -0.00003 3.13815 D199 3.12950 -0.00000 -0.00004 0.00001 -0.00004 3.12946 D200 -0.00275 0.00000 0.00000 -0.00004 -0.00004 -0.00279 D201 0.01663 0.00000 0.00002 -0.00003 -0.00001 0.01662 D202 -3.13431 -0.00000 -0.00002 0.00002 -0.00000 -3.13431 D203 -3.12999 0.00000 -0.00001 -0.00005 -0.00006 -3.13005 D204 0.00226 -0.00000 -0.00005 -0.00001 -0.00006 0.00220 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028251 0.001800 NO RMS Displacement 0.004504 0.001200 NO Predicted change in Energy=-1.602894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.471768 -0.221041 -1.145348 2 6 0 -0.786479 -0.236765 -2.880295 3 1 0 -0.678011 -1.293642 -3.144149 4 1 0 -1.565315 0.169386 -3.533039 5 6 0 0.552005 0.482990 -3.110071 6 1 0 0.666889 0.639595 -4.188566 7 1 0 0.549430 1.481665 -2.657561 8 6 0 1.763929 -0.316496 -2.605483 9 1 0 2.679354 0.010005 -3.107952 10 1 0 1.619754 -1.375171 -2.842286 11 15 0 2.011458 -0.131639 -0.772306 12 46 0 0.030821 -0.162189 0.577583 13 6 0 -2.469383 -1.751734 -1.161499 14 6 0 -3.728942 -1.821998 -1.770207 15 6 0 -1.901821 -2.910434 -0.612503 16 6 0 -4.413949 -3.036012 -1.820932 17 1 0 -4.179261 -0.928207 -2.189293 18 6 0 -2.585685 -4.123669 -0.671662 19 1 0 -0.932736 -2.846173 -0.124158 20 6 0 -3.844067 -4.186730 -1.273207 21 1 0 -5.393678 -3.082544 -2.286777 22 1 0 -2.142307 -5.014250 -0.237019 23 1 0 -4.381624 -5.129375 -1.310754 24 6 0 -2.672111 1.155224 -1.171054 25 6 0 -2.435360 2.290517 -1.959430 26 6 0 -3.789729 1.131973 -0.322396 27 6 0 -3.306811 3.378365 -1.910829 28 1 0 -1.568838 2.338283 -2.610247 29 6 0 -4.661465 2.217669 -0.284146 30 1 0 -3.970755 0.276305 0.317268 31 6 0 -4.423705 3.342505 -1.075364 32 1 0 -3.112073 4.251328 -2.526457 33 1 0 -5.518366 2.186497 0.381199 34 1 0 -5.101895 4.189587 -1.036985 35 6 0 3.423341 -1.233575 -0.411312 36 6 0 3.670691 -2.393357 -1.159223 37 6 0 4.245297 -0.943219 0.690591 38 6 0 4.726811 -3.240758 -0.822241 39 1 0 3.046985 -2.647267 -2.009460 40 6 0 5.299043 -1.791896 1.021112 41 1 0 4.043199 -0.066940 1.293827 42 6 0 5.544739 -2.940575 0.266627 43 1 0 4.909074 -4.133104 -1.413668 44 1 0 5.925646 -1.556732 1.875942 45 1 0 6.366981 -3.599852 0.528148 46 6 0 2.725554 1.554021 -0.706044 47 6 0 4.006500 1.826572 -1.207660 48 6 0 1.947661 2.603123 -0.199632 49 6 0 4.498524 3.130055 -1.205075 50 1 0 4.623252 1.014991 -1.582192 51 6 0 2.439888 3.908868 -0.204088 52 1 0 0.967553 2.386030 0.213451 53 6 0 3.714227 4.173210 -0.705658 54 1 0 5.494350 3.332681 -1.587962 55 1 0 1.831846 4.714800 0.195327 56 1 0 4.100664 5.188076 -0.701617 57 6 0 -1.603583 0.053298 1.786526 58 6 0 -2.416952 -1.011964 2.183195 59 6 0 -1.924442 1.344368 2.222807 60 6 0 -3.547165 -0.787456 2.978055 61 1 0 -2.190500 -2.024015 1.866249 62 6 0 -3.048216 1.570385 3.019232 63 1 0 -1.300253 2.185348 1.935858 64 6 0 -3.870718 0.505080 3.392165 65 1 0 -4.173084 -1.626740 3.271149 66 1 0 -3.283493 2.580579 3.344437 67 1 0 -4.749646 0.679731 4.006386 68 35 0 1.461085 -0.034271 2.634146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142643 0.0683695 0.0636304 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.8890269631 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.6676918934 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24964 LenP2D= 76120. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000729 -0.000073 0.000103 Ang= 0.08 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175357 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24964 LenP2D= 76120. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008082 0.000032894 0.000026903 2 6 0.000017931 0.000000877 0.000000464 3 1 0.000000101 -0.000003236 -0.000002765 4 1 -0.000005648 0.000005198 0.000001219 5 6 -0.000017186 0.000008626 -0.000004792 6 1 -0.000000807 -0.000000114 -0.000001718 7 1 -0.000001016 0.000007400 -0.000003021 8 6 -0.000001202 0.000000898 0.000007169 9 1 -0.000003143 -0.000006193 -0.000000798 10 1 -0.000006223 -0.000005646 -0.000002356 11 15 0.000013324 0.000011645 0.000008323 12 46 0.000004194 -0.000008387 -0.000016708 13 6 0.000011259 0.000000952 0.000005793 14 6 -0.000013906 0.000006623 -0.000006385 15 6 0.000008867 -0.000014753 0.000010941 16 6 0.000003852 -0.000012052 0.000007719 17 1 0.000001767 0.000004352 0.000004092 18 6 -0.000017017 0.000011356 -0.000006948 19 1 0.000001179 0.000006388 -0.000005730 20 6 0.000018494 0.000017931 0.000003948 21 1 0.000001141 0.000008949 0.000000517 22 1 0.000005745 0.000002865 0.000003138 23 1 0.000000878 0.000002896 -0.000000061 24 6 -0.000012507 0.000001952 -0.000001971 25 6 0.000002429 0.000007169 -0.000004161 26 6 -0.000006496 -0.000000411 0.000008177 27 6 -0.000006875 0.000001982 0.000006886 28 1 -0.000007675 0.000000535 0.000002802 29 6 -0.000000393 0.000013900 -0.000000890 30 1 0.000006043 -0.000004540 -0.000001832 31 6 0.000000127 -0.000001989 -0.000002982 32 1 -0.000005963 0.000001784 -0.000000840 33 1 -0.000002830 0.000004256 0.000001944 34 1 -0.000004082 0.000004547 0.000001364 35 6 -0.000000762 -0.000001380 -0.000025197 36 6 0.000003266 -0.000006463 -0.000000893 37 6 -0.000006320 -0.000004147 0.000003229 38 6 0.000002350 -0.000005755 0.000000511 39 1 0.000005318 -0.000002114 -0.000002534 40 6 0.000000322 -0.000004753 -0.000001004 41 1 -0.000006741 -0.000004598 0.000008857 42 6 0.000005928 -0.000004843 -0.000001808 43 1 0.000002904 -0.000005869 -0.000001893 44 1 0.000003296 -0.000007716 -0.000000099 45 1 0.000004638 -0.000006303 -0.000001529 46 6 0.000008642 -0.000000448 0.000002910 47 6 0.000008138 -0.000011302 -0.000001649 48 6 -0.000004593 -0.000004210 -0.000012836 49 6 -0.000008027 -0.000001182 -0.000004626 50 1 -0.000005397 0.000002923 0.000003861 51 6 0.000007819 -0.000012065 0.000000092 52 1 -0.000006772 -0.000004166 0.000000567 53 6 -0.000015816 -0.000004325 0.000003485 54 1 -0.000003394 -0.000007289 -0.000000251 55 1 -0.000001248 -0.000003539 -0.000000605 56 1 -0.000003022 -0.000005416 -0.000002643 57 6 0.000024987 -0.000043608 0.000024688 58 6 0.000003151 0.000012341 -0.000014440 59 6 -0.000007094 0.000017561 -0.000006445 60 6 0.000007853 0.000004952 0.000000373 61 1 -0.000000620 0.000001838 -0.000004811 62 6 -0.000009047 0.000003031 0.000006112 63 1 -0.000002994 -0.000001143 -0.000000016 64 6 0.000007773 0.000003671 0.000002771 65 1 0.000003582 0.000005530 0.000002775 66 1 0.000001465 0.000002097 -0.000000183 67 1 0.000000419 0.000001447 0.000000052 68 35 0.000003719 -0.000011417 -0.000014264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043608 RMS 0.000008350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055369 RMS 0.000006836 Search for a local minimum. Step number 52 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -4.40D-07 DEPred=-1.60D-07 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.68D-02 DXMaxT set to 1.20D-01 ITU= 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00045 0.00123 0.00183 0.00368 Eigenvalues --- 0.00469 0.00619 0.00840 0.01081 0.01358 Eigenvalues --- 0.01460 0.01611 0.01684 0.01798 0.01902 Eigenvalues --- 0.01925 0.01974 0.02036 0.02047 0.02058 Eigenvalues --- 0.02059 0.02077 0.02088 0.02097 0.02100 Eigenvalues --- 0.02103 0.02111 0.02122 0.02123 0.02124 Eigenvalues --- 0.02127 0.02133 0.02134 0.02136 0.02139 Eigenvalues --- 0.02141 0.02142 0.02144 0.02146 0.02149 Eigenvalues --- 0.02154 0.02155 0.02161 0.02165 0.02169 Eigenvalues --- 0.02177 0.02184 0.02188 0.02193 0.02215 Eigenvalues --- 0.02247 0.02276 0.02323 0.02393 0.02613 Eigenvalues --- 0.02739 0.02983 0.03245 0.04070 0.04368 Eigenvalues --- 0.04627 0.04835 0.05222 0.05915 0.06514 Eigenvalues --- 0.07123 0.07638 0.08166 0.08287 0.08555 Eigenvalues --- 0.08573 0.09102 0.09801 0.10587 0.11529 Eigenvalues --- 0.12365 0.13116 0.13824 0.14859 0.15154 Eigenvalues --- 0.15625 0.15786 0.15952 0.15966 0.15982 Eigenvalues --- 0.15991 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16012 0.16017 0.16031 0.16033 0.16046 Eigenvalues --- 0.16098 0.16135 0.16192 0.16277 0.16766 Eigenvalues --- 0.17069 0.17632 0.17941 0.20740 0.21523 Eigenvalues --- 0.21872 0.21956 0.21998 0.22005 0.22011 Eigenvalues --- 0.22017 0.22030 0.22049 0.22079 0.22090 Eigenvalues --- 0.22250 0.22690 0.23061 0.23429 0.23561 Eigenvalues --- 0.23603 0.23755 0.24229 0.24417 0.24668 Eigenvalues --- 0.25600 0.26795 0.27737 0.28255 0.29198 Eigenvalues --- 0.32241 0.33708 0.34000 0.34047 0.34212 Eigenvalues --- 0.34268 0.34547 0.34794 0.35016 0.35043 Eigenvalues --- 0.35063 0.35092 0.35096 0.35129 0.35188 Eigenvalues --- 0.35212 0.35244 0.35266 0.35273 0.35279 Eigenvalues --- 0.35290 0.35363 0.35442 0.35467 0.35479 Eigenvalues --- 0.35525 0.35948 0.36082 0.36196 0.36305 Eigenvalues --- 0.36452 0.37659 0.40691 0.41099 0.41503 Eigenvalues --- 0.41708 0.41784 0.41916 0.41969 0.42063 Eigenvalues --- 0.42410 0.42462 0.42946 0.44813 0.44991 Eigenvalues --- 0.45187 0.45340 0.45519 0.45614 0.45737 Eigenvalues --- 0.45772 0.45943 0.46140 0.46241 0.46268 Eigenvalues --- 0.46335 0.46405 0.46592 0.46626 0.46717 Eigenvalues --- 0.46896 0.47252 0.50776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.63321878D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.81152 -1.58595 -0.22556 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01022241 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52519 -0.00001 -0.00007 0.00002 -0.00004 3.52515 R2 4.32154 0.00003 -0.00006 -0.00004 -0.00010 4.32143 R3 3.45283 0.00001 -0.00016 0.00003 -0.00013 3.45270 R4 3.45132 -0.00001 -0.00017 0.00001 -0.00016 3.45116 R5 2.06869 0.00000 0.00001 -0.00000 0.00000 2.06869 R6 2.06804 0.00000 0.00000 -0.00001 -0.00000 2.06803 R7 2.90452 0.00000 0.00004 0.00003 0.00007 2.90459 R8 2.07085 -0.00000 0.00002 -0.00001 0.00001 2.07086 R9 2.07192 0.00001 0.00006 0.00002 0.00008 2.07201 R10 2.90462 0.00000 -0.00014 0.00006 -0.00008 2.90454 R11 2.06757 -0.00000 -0.00002 -0.00001 -0.00003 2.06754 R12 2.06807 0.00000 -0.00005 -0.00001 -0.00006 2.06800 R13 3.51305 0.00000 -0.00000 0.00001 0.00000 3.51305 R14 4.52985 0.00002 -0.00116 0.00000 -0.00116 4.52869 R15 3.45256 0.00001 -0.00023 0.00004 -0.00019 3.45237 R16 3.46175 -0.00001 -0.00024 -0.00001 -0.00025 3.46149 R17 3.86321 0.00001 0.00023 -0.00005 0.00018 3.86339 R18 4.73996 0.00001 -0.00037 0.00018 -0.00019 4.73977 R19 2.64693 -0.00001 -0.00007 0.00002 -0.00006 2.64688 R20 2.64974 0.00000 0.00013 -0.00002 0.00011 2.64984 R21 2.63591 0.00001 0.00005 0.00000 0.00005 2.63595 R22 2.05040 0.00000 -0.00000 0.00001 0.00000 2.05041 R23 2.63419 -0.00001 -0.00004 -0.00000 -0.00004 2.63415 R24 2.05428 0.00000 0.00000 -0.00000 0.00000 2.05428 R25 2.63813 -0.00001 -0.00006 0.00001 -0.00005 2.63808 R26 2.05194 0.00000 -0.00001 0.00001 -0.00001 2.05193 R27 2.63843 0.00001 0.00007 -0.00001 0.00006 2.63849 R28 2.05158 -0.00000 0.00001 -0.00000 0.00001 2.05159 R29 2.05186 -0.00000 0.00000 -0.00000 -0.00000 2.05186 R30 2.64998 0.00000 0.00003 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0.00572 -0.00000 -0.00004 0.00002 -0.00002 0.00569 D126 3.14095 -0.00000 -0.00006 0.00002 -0.00004 3.14091 D127 -3.13696 0.00000 -0.00005 0.00002 -0.00004 -3.13700 D128 -0.00173 0.00000 -0.00007 0.00002 -0.00005 -0.00178 D129 0.00147 0.00000 0.00003 -0.00003 0.00000 0.00147 D130 -3.13376 -0.00000 0.00005 -0.00003 0.00002 -3.13374 D131 3.12398 0.00000 0.00002 -0.00002 0.00000 3.12398 D132 -0.01125 -0.00000 0.00004 -0.00002 0.00002 -0.01124 D133 -3.09646 0.00000 0.00245 -0.00018 0.00227 -3.09419 D134 0.04668 -0.00000 0.00227 -0.00028 0.00198 0.04867 D135 -0.01111 0.00000 -0.00045 0.00003 -0.00042 -0.01153 D136 3.13204 -0.00000 -0.00064 -0.00008 -0.00071 3.13132 D137 3.09968 -0.00000 -0.00242 0.00017 -0.00225 3.09743 D138 -0.02034 -0.00000 -0.00219 0.00006 -0.00213 -0.02247 D139 0.01253 -0.00000 0.00041 -0.00002 0.00038 0.01291 D140 -3.10748 -0.00001 0.00063 -0.00013 0.00050 -3.10698 D141 0.00261 -0.00000 0.00022 -0.00001 0.00021 0.00282 D142 -3.13658 -0.00000 0.00012 -0.00004 0.00008 -3.13650 D143 -3.14051 0.00000 0.00040 0.00009 0.00050 -3.14001 D144 0.00349 0.00000 0.00030 0.00007 0.00037 0.00385 D145 -0.00550 -0.00000 -0.00013 0.00000 -0.00013 -0.00563 D146 -3.13998 -0.00000 -0.00001 0.00001 -0.00001 -3.13999 D147 3.11441 0.00000 -0.00035 0.00011 -0.00024 3.11417 D148 -0.02007 0.00000 -0.00024 0.00012 -0.00012 -0.02019 D149 0.00458 -0.00000 0.00006 -0.00001 0.00005 0.00463 D150 -3.14080 0.00000 -0.00011 0.00000 -0.00011 -3.14091 D151 -3.13943 -0.00000 0.00016 0.00002 0.00018 -3.13925 D152 -0.00163 0.00000 -0.00001 0.00003 0.00002 -0.00160 D153 -0.00313 0.00000 -0.00011 0.00002 -0.00009 -0.00322 D154 -3.14093 0.00000 0.00007 0.00000 0.00007 -3.14086 D155 3.13130 0.00000 -0.00023 0.00001 -0.00021 3.13108 D156 -0.00650 0.00000 -0.00005 -0.00000 -0.00006 -0.00656 D157 3.08562 0.00000 -0.00014 0.00024 0.00009 3.08571 D158 -0.07582 0.00001 -0.00032 0.00031 -0.00001 -0.07582 D159 -0.00295 -0.00000 -0.00008 0.00001 -0.00007 -0.00302 D160 3.11880 0.00000 -0.00025 0.00008 -0.00017 3.11863 D161 -3.08138 -0.00000 0.00020 -0.00025 -0.00005 -3.08142 D162 0.08123 -0.00000 0.00057 -0.00024 0.00034 0.08156 D163 0.00847 0.00000 0.00015 -0.00004 0.00012 0.00859 D164 -3.11211 0.00000 0.00052 -0.00002 0.00050 -3.11161 D165 -0.00361 0.00000 -0.00006 0.00003 -0.00003 -0.00365 D166 3.13330 0.00000 -0.00014 0.00005 -0.00010 3.13320 D167 -3.12533 -0.00000 0.00012 -0.00005 0.00007 -3.12526 D168 0.01158 -0.00000 0.00004 -0.00003 0.00001 0.01159 D169 -0.00744 -0.00000 -0.00008 0.00002 -0.00006 -0.00750 D170 -3.13597 -0.00000 -0.00007 0.00002 -0.00004 -3.13602 D171 3.11290 -0.00000 -0.00046 0.00001 -0.00045 3.11245 D172 -0.01564 -0.00000 -0.00044 0.00001 -0.00043 -0.01607 D173 0.00470 -0.00000 0.00013 -0.00004 0.00009 0.00479 D174 3.13826 0.00000 0.00008 -0.00002 0.00006 3.13832 D175 -3.13221 -0.00000 0.00021 -0.00006 0.00015 -3.13206 D176 0.00135 -0.00000 0.00016 -0.00004 0.00013 0.00148 D177 0.00082 0.00000 -0.00006 0.00001 -0.00004 0.00078 D178 -3.13273 -0.00000 -0.00001 -0.00001 -0.00001 -3.13274 D179 3.12929 0.00000 -0.00007 0.00001 -0.00006 3.12923 D180 -0.00426 -0.00000 -0.00002 -0.00001 -0.00003 -0.00429 D181 -3.10530 0.00000 -0.00010 -0.00009 -0.00019 -3.10549 D182 0.01916 0.00000 -0.00016 -0.00011 -0.00027 0.01889 D183 0.02360 0.00000 -0.00017 0.00003 -0.00014 0.02346 D184 -3.13512 0.00000 -0.00023 0.00001 -0.00022 -3.13534 D185 3.10988 0.00000 0.00003 0.00013 0.00016 3.11005 D186 -0.02369 -0.00000 0.00021 0.00009 0.00030 -0.02339 D187 -0.01977 -0.00000 0.00009 0.00002 0.00012 -0.01965 D188 3.12984 -0.00000 0.00027 -0.00002 0.00026 3.13010 D189 -0.00751 -0.00000 0.00015 -0.00006 0.00009 -0.00742 D190 3.13344 -0.00000 0.00017 -0.00004 0.00013 3.13356 D191 -3.13222 -0.00000 0.00020 -0.00004 0.00017 -3.13206 D192 0.00872 -0.00000 0.00022 -0.00002 0.00020 0.00893 D193 -0.00026 -0.00000 0.00000 -0.00004 -0.00004 -0.00030 D194 -3.13679 -0.00000 0.00011 -0.00004 0.00006 -3.13673 D195 3.13338 0.00000 -0.00018 -0.00000 -0.00018 3.13320 D196 -0.00316 0.00000 -0.00007 -0.00000 -0.00008 -0.00323 D197 -0.01278 0.00000 -0.00005 0.00004 -0.00001 -0.01279 D198 3.13815 0.00000 -0.00008 0.00004 -0.00004 3.13811 D199 3.12946 -0.00000 -0.00007 0.00002 -0.00004 3.12942 D200 -0.00279 0.00000 -0.00010 0.00003 -0.00008 -0.00287 D201 0.01662 0.00000 -0.00003 0.00001 -0.00002 0.01660 D202 -3.13431 -0.00000 0.00001 0.00000 0.00001 -3.13430 D203 -3.13005 0.00000 -0.00013 0.00001 -0.00012 -3.13017 D204 0.00220 -0.00000 -0.00010 0.00001 -0.00009 0.00212 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.061828 0.001800 NO RMS Displacement 0.010226 0.001200 NO Predicted change in Energy=-4.693313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.472538 -0.222874 -1.144428 2 6 0 -0.787945 -0.242490 -2.879584 3 1 0 -0.677554 -1.299936 -3.140346 4 1 0 -1.567767 0.160175 -3.533305 5 6 0 0.549113 0.479122 -3.112078 6 1 0 0.662629 0.633975 -4.190976 7 1 0 0.545409 1.478664 -2.661383 8 6 0 1.762720 -0.317602 -2.607292 9 1 0 2.677392 0.010420 -3.110110 10 1 0 1.620703 -1.376643 -2.843601 11 15 0 2.010415 -0.130602 -0.774354 12 46 0 0.031388 -0.155063 0.576934 13 6 0 -2.465526 -1.756544 -1.154184 14 6 0 -3.725208 -1.833118 -1.761806 15 6 0 -1.894142 -2.911361 -0.600842 16 6 0 -4.406546 -3.049425 -1.807395 17 1 0 -4.178574 -0.942437 -2.184219 18 6 0 -2.574310 -4.126883 -0.654886 19 1 0 -0.925068 -2.842193 -0.113142 20 6 0 -3.832843 -4.196214 -1.255502 21 1 0 -5.386388 -3.100709 -2.272492 22 1 0 -2.127972 -5.014379 -0.216966 23 1 0 -4.367482 -5.140669 -1.289027 24 6 0 -2.676664 1.149882 -1.174433 25 6 0 -2.443384 2.282917 -1.967086 26 6 0 -3.793879 1.126695 -0.325250 27 6 0 -3.317804 3.368530 -1.922132 28 1 0 -1.577284 2.330635 -2.618467 29 6 0 -4.668571 2.210122 -0.290614 30 1 0 -3.972214 0.272979 0.317756 31 6 0 -4.434244 3.332693 -1.086061 32 1 0 -3.125730 4.239736 -2.541079 33 1 0 -5.525092 2.179020 0.375220 34 1 0 -5.114729 4.178056 -1.050495 35 6 0 3.416219 -1.238914 -0.409682 36 6 0 3.651610 -2.407227 -1.148123 37 6 0 4.243598 -0.946199 0.687493 38 6 0 4.701574 -3.260509 -0.806890 39 1 0 3.023083 -2.663495 -1.994139 40 6 0 5.291177 -1.800817 1.022360 41 1 0 4.050492 -0.063304 1.283993 42 6 0 5.525152 -2.957880 0.277059 43 1 0 4.874590 -4.159435 -1.391085 44 1 0 5.922057 -1.563676 1.873491 45 1 0 6.342562 -3.621790 0.541975 46 6 0 2.731401 1.552077 -0.710674 47 6 0 4.011486 1.819619 -1.217161 48 6 0 1.959594 2.604060 -0.200979 49 6 0 4.508674 3.121136 -1.216205 50 1 0 4.623568 1.005607 -1.594124 51 6 0 2.456958 3.907846 -0.207122 52 1 0 0.980471 2.390531 0.216201 53 6 0 3.730369 4.167245 -0.713593 54 1 0 5.503843 3.319938 -1.602778 55 1 0 1.853676 4.716097 0.194804 56 1 0 4.120817 5.180580 -0.710888 57 6 0 -1.602878 0.062940 1.785772 58 6 0 -2.414294 -1.001909 2.187501 59 6 0 -1.925676 1.355372 2.216635 60 6 0 -3.544387 -0.775825 2.982127 61 1 0 -2.186494 -2.014966 1.874688 62 6 0 -3.049317 1.583006 3.012773 63 1 0 -1.303147 2.196160 1.925504 64 6 0 -3.869817 0.517951 3.390842 65 1 0 -4.168718 -1.614868 3.279298 66 1 0 -3.286156 2.594210 3.333679 67 1 0 -4.748663 0.693809 4.004843 68 35 0 1.464356 -0.018195 2.630915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142320 0.0684227 0.0636315 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.1180895247 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5577.8967660539 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24965 LenP2D= 76130. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.80D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001863 -0.000162 0.000252 Ang= 0.22 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175419 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24965 LenP2D= 76130. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000026462 0.000022583 0.000013804 2 6 0.000029864 0.000008963 0.000025025 3 1 -0.000002409 -0.000001657 0.000002014 4 1 -0.000004778 -0.000002018 -0.000002088 5 6 -0.000015929 0.000023759 -0.000010467 6 1 -0.000003905 -0.000001287 -0.000001110 7 1 0.000004655 0.000000089 -0.000009362 8 6 -0.000009296 -0.000014959 0.000024780 9 1 -0.000002949 -0.000010012 0.000004554 10 1 -0.000009247 -0.000012741 -0.000008722 11 15 -0.000020849 -0.000045065 -0.000007899 12 46 0.000115878 0.000078561 0.000057504 13 6 -0.000005976 -0.000046218 -0.000001828 14 6 0.000015092 0.000022258 0.000019524 15 6 0.000016114 0.000011971 0.000006153 16 6 -0.000003763 0.000004894 -0.000003606 17 1 0.000003795 0.000011441 -0.000002690 18 6 -0.000001000 0.000003730 -0.000002764 19 1 -0.000000469 0.000002765 -0.000005074 20 6 -0.000007301 0.000000489 -0.000001148 21 1 0.000003903 0.000005818 0.000002785 22 1 0.000006988 0.000003717 0.000001949 23 1 0.000002141 0.000004377 0.000000381 24 6 -0.000006956 0.000018663 -0.000013116 25 6 0.000007183 0.000003075 -0.000001331 26 6 -0.000015016 -0.000004388 0.000006535 27 6 -0.000007101 0.000007421 0.000006861 28 1 -0.000009625 0.000004946 -0.000002109 29 6 0.000000425 0.000018461 -0.000000392 30 1 0.000006164 -0.000007158 0.000008204 31 6 0.000003282 -0.000005120 -0.000000650 32 1 -0.000005871 0.000000832 -0.000002825 33 1 -0.000003070 0.000005842 -0.000000698 34 1 -0.000003508 0.000004088 0.000002341 35 6 -0.000016810 -0.000004209 -0.000049507 36 6 0.000000729 0.000004182 0.000010800 37 6 -0.000006782 0.000004778 -0.000000732 38 6 0.000002110 -0.000006847 0.000002984 39 1 0.000013230 0.000001381 -0.000007474 40 6 -0.000004113 -0.000004551 0.000001093 41 1 -0.000016847 0.000004018 0.000028227 42 6 0.000008181 -0.000003731 -0.000002518 43 1 0.000002193 -0.000006099 -0.000002452 44 1 0.000004185 -0.000008505 0.000001163 45 1 0.000004899 -0.000005203 -0.000000384 46 6 0.000031399 0.000011201 -0.000023417 47 6 0.000005127 -0.000018085 0.000005925 48 6 -0.000016797 -0.000011653 -0.000006530 49 6 -0.000013535 -0.000012831 0.000002661 50 1 -0.000008199 0.000010306 0.000008718 51 6 0.000011417 -0.000010658 -0.000001211 52 1 -0.000004464 0.000001102 -0.000001449 53 6 -0.000016982 -0.000001417 -0.000002968 54 1 -0.000004225 -0.000006329 0.000002842 55 1 -0.000002013 -0.000003537 -0.000002083 56 1 -0.000002666 -0.000004713 -0.000003183 57 6 -0.000028965 -0.000046777 -0.000031114 58 6 0.000018775 -0.000004664 -0.000015467 59 6 -0.000010146 0.000010020 -0.000006135 60 6 0.000001052 0.000002234 0.000012625 61 1 -0.000001818 0.000003868 -0.000001374 62 6 0.000005204 -0.000005013 0.000007925 63 1 -0.000007179 -0.000004195 -0.000003965 64 6 0.000004959 0.000006770 -0.000004353 65 1 0.000002649 0.000010793 0.000005127 66 1 -0.000001902 0.000002393 -0.000000917 67 1 -0.000002193 0.000001024 0.000000534 68 35 -0.000000476 -0.000023168 -0.000027929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115878 RMS 0.000015999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064773 RMS 0.000011097 Search for a local minimum. Step number 53 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -6.25D-07 DEPred=-4.69D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.50D-02 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00025 0.00126 0.00179 0.00363 Eigenvalues --- 0.00463 0.00626 0.00843 0.01077 0.01368 Eigenvalues --- 0.01460 0.01621 0.01685 0.01801 0.01901 Eigenvalues --- 0.01928 0.01983 0.02035 0.02048 0.02056 Eigenvalues --- 0.02059 0.02076 0.02088 0.02099 0.02101 Eigenvalues --- 0.02104 0.02110 0.02122 0.02124 0.02127 Eigenvalues --- 0.02128 0.02133 0.02134 0.02137 0.02139 Eigenvalues --- 0.02142 0.02142 0.02144 0.02148 0.02149 Eigenvalues --- 0.02154 0.02158 0.02162 0.02164 0.02169 Eigenvalues --- 0.02178 0.02186 0.02190 0.02201 0.02218 Eigenvalues --- 0.02243 0.02289 0.02314 0.02396 0.02617 Eigenvalues --- 0.02769 0.03141 0.03420 0.04107 0.04363 Eigenvalues --- 0.04636 0.04867 0.05201 0.05912 0.06530 Eigenvalues --- 0.07199 0.07650 0.08140 0.08464 0.08540 Eigenvalues --- 0.08665 0.09113 0.09767 0.10620 0.11657 Eigenvalues --- 0.12360 0.13158 0.13946 0.14827 0.15071 Eigenvalues --- 0.15653 0.15748 0.15950 0.15972 0.15987 Eigenvalues --- 0.15996 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16014 0.16026 0.16032 0.16037 0.16053 Eigenvalues --- 0.16102 0.16140 0.16185 0.16285 0.16757 Eigenvalues --- 0.16982 0.17876 0.18866 0.20939 0.21465 Eigenvalues --- 0.21872 0.21950 0.21988 0.22004 0.22007 Eigenvalues --- 0.22016 0.22031 0.22047 0.22076 0.22104 Eigenvalues --- 0.22464 0.22674 0.23104 0.23445 0.23556 Eigenvalues --- 0.23635 0.23764 0.24158 0.24414 0.24936 Eigenvalues --- 0.25891 0.26671 0.26771 0.28151 0.28729 Eigenvalues --- 0.33691 0.33893 0.34001 0.34172 0.34261 Eigenvalues --- 0.34510 0.34573 0.34859 0.35016 0.35041 Eigenvalues --- 0.35058 0.35073 0.35096 0.35126 0.35187 Eigenvalues --- 0.35199 0.35246 0.35266 0.35270 0.35279 Eigenvalues --- 0.35290 0.35396 0.35441 0.35468 0.35486 Eigenvalues --- 0.35568 0.35923 0.36083 0.36230 0.36298 Eigenvalues --- 0.36432 0.39314 0.40587 0.41083 0.41503 Eigenvalues --- 0.41720 0.41813 0.41898 0.41947 0.42075 Eigenvalues --- 0.42382 0.42781 0.43707 0.44970 0.45188 Eigenvalues --- 0.45242 0.45475 0.45559 0.45711 0.45739 Eigenvalues --- 0.45807 0.45955 0.46161 0.46264 0.46271 Eigenvalues --- 0.46341 0.46401 0.46481 0.46617 0.46793 Eigenvalues --- 0.46989 0.50227 0.57238 Eigenvalue 1 is 5.93D-05 Eigenvector: D69 D71 D67 D56 D70 1 -0.28733 -0.27200 -0.25741 -0.21506 -0.21391 D53 D50 D72 D57 D54 1 -0.21391 -0.20923 -0.19858 -0.18519 -0.18403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.64157262D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.68769 3.00000 -1.36722 0.05491 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02916431 RMS(Int)= 0.00012842 Iteration 2 RMS(Cart)= 0.00028170 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52515 0.00000 0.00002 -0.00015 -0.00013 3.52502 R2 4.32143 0.00003 0.00020 -0.00047 -0.00027 4.32117 R3 3.45270 0.00002 0.00013 -0.00044 -0.00032 3.45239 R4 3.45116 0.00001 0.00016 -0.00057 -0.00041 3.45075 R5 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 R6 2.06803 -0.00000 0.00001 -0.00002 -0.00001 2.06802 R7 2.90459 -0.00000 -0.00009 0.00030 0.00021 2.90480 R8 2.07086 -0.00000 -0.00001 0.00004 0.00003 2.07088 R9 2.07201 0.00001 -0.00010 0.00034 0.00024 2.07225 R10 2.90454 0.00001 0.00004 -0.00025 -0.00021 2.90433 R11 2.06754 -0.00000 0.00004 -0.00013 -0.00009 2.06745 R12 2.06800 0.00000 0.00008 -0.00025 -0.00017 2.06783 R13 3.51305 0.00001 -0.00001 0.00003 0.00002 3.51307 R14 4.52869 0.00005 0.00123 -0.00450 -0.00328 4.52542 R15 3.45237 0.00000 0.00019 -0.00075 -0.00056 3.45181 R16 3.46149 0.00000 0.00027 -0.00096 -0.00069 3.46081 R17 3.86339 0.00000 -0.00016 0.00063 0.00046 3.86385 R18 4.73977 0.00003 0.00012 -0.00061 -0.00049 4.73928 R19 2.64688 0.00002 0.00003 -0.00021 -0.00018 2.64670 R20 2.64984 -0.00001 -0.00009 0.00036 0.00028 2.65012 R21 2.63595 0.00000 -0.00004 0.00017 0.00013 2.63608 R22 2.05041 0.00001 -0.00001 0.00001 -0.00000 2.05040 R23 2.63415 -0.00001 0.00004 -0.00016 -0.00013 2.63402 R24 2.05428 0.00000 -0.00000 0.00001 0.00000 2.05429 R25 2.63808 0.00001 0.00004 -0.00018 -0.00015 2.63793 R26 2.05193 0.00000 0.00000 -0.00002 -0.00002 2.05191 R27 2.63849 -0.00001 -0.00005 0.00023 0.00019 2.63867 R28 2.05159 -0.00000 -0.00001 0.00003 0.00002 2.05161 R29 2.05186 -0.00000 0.00000 -0.00000 -0.00000 2.05186 R30 2.64999 0.00000 0.00001 0.00000 0.00002 2.65001 R31 2.65223 -0.00001 0.00002 -0.00003 -0.00001 2.65223 R32 2.63560 -0.00000 0.00001 -0.00004 -0.00003 2.63557 R33 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R34 2.63215 0.00001 0.00002 -0.00005 -0.00004 2.63212 R35 2.04762 0.00001 0.00002 -0.00004 -0.00003 2.04759 R36 2.63665 0.00000 -0.00000 -0.00000 -0.00000 2.63665 R37 2.05189 -0.00000 -0.00000 0.00001 0.00001 2.05189 R38 2.63738 -0.00001 -0.00000 -0.00001 -0.00001 2.63737 R39 2.05097 -0.00000 0.00000 -0.00001 -0.00001 2.05096 R40 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R41 2.64943 -0.00000 -0.00001 0.00002 0.00001 2.64944 R42 2.65507 -0.00001 0.00006 -0.00022 -0.00016 2.65491 R43 2.63680 -0.00000 0.00006 -0.00022 -0.00016 2.63664 R44 2.04969 0.00000 -0.00008 0.00029 0.00021 2.04990 R45 2.63204 0.00000 -0.00004 0.00014 0.00011 2.63214 R46 2.04633 -0.00002 -0.00000 0.00002 0.00002 2.04634 R47 2.63535 -0.00000 -0.00005 0.00017 0.00012 2.63547 R48 2.05215 -0.00000 0.00000 -0.00000 -0.00000 2.05214 R49 2.63819 -0.00000 0.00005 -0.00018 -0.00013 2.63806 R50 2.05161 -0.00000 -0.00000 0.00001 0.00000 2.05162 R51 2.05200 -0.00000 0.00001 -0.00002 -0.00001 2.05199 R52 2.65015 0.00001 -0.00001 0.00003 0.00002 2.65017 R53 2.64706 -0.00001 0.00004 -0.00015 -0.00010 2.64696 R54 2.63286 -0.00000 0.00002 -0.00006 -0.00004 2.63282 R55 2.05221 0.00000 -0.00004 0.00015 0.00011 2.05232 R56 2.63701 -0.00000 0.00000 -0.00002 -0.00002 2.63699 R57 2.05130 -0.00000 0.00006 -0.00025 -0.00018 2.05112 R58 2.64070 0.00001 -0.00002 0.00003 0.00002 2.64072 R59 2.05218 0.00000 0.00000 -0.00002 -0.00002 2.05216 R60 2.63573 0.00002 0.00001 -0.00002 -0.00002 2.63571 R61 2.05169 0.00000 0.00001 -0.00003 -0.00002 2.05167 R62 2.05216 0.00000 -0.00000 0.00001 0.00000 2.05217 R63 2.64135 0.00000 -0.00000 -0.00003 -0.00003 2.64132 R64 2.64577 0.00000 -0.00003 0.00017 0.00014 2.64591 R65 2.64538 -0.00001 -0.00003 0.00015 0.00012 2.64551 R66 2.04931 -0.00000 -0.00004 0.00014 0.00010 2.04942 R67 2.63765 -0.00000 0.00002 -0.00008 -0.00006 2.63759 R68 2.05209 0.00000 -0.00002 0.00009 0.00006 2.05216 R69 2.63670 0.00000 0.00001 -0.00004 -0.00003 2.63666 R70 2.05459 -0.00001 -0.00001 0.00005 0.00004 2.05463 R71 2.63920 -0.00000 -0.00002 0.00009 0.00007 2.63927 R72 2.05416 0.00000 -0.00000 0.00001 0.00000 2.05417 R73 2.05302 -0.00000 -0.00001 0.00003 0.00002 2.05305 A1 2.04781 0.00002 0.00054 -0.00174 -0.00121 2.04660 A2 1.75754 -0.00000 -0.00046 0.00144 0.00098 1.75851 A3 1.80759 -0.00002 0.00018 -0.00047 -0.00028 1.80731 A4 1.96745 -0.00002 0.00069 -0.00245 -0.00176 1.96568 A5 2.00831 0.00001 -0.00078 0.00263 0.00186 2.01017 A6 1.84682 0.00001 -0.00021 0.00074 0.00053 1.84735 A7 1.84287 0.00000 -0.00010 0.00018 0.00008 1.84295 A8 1.86529 0.00000 -0.00011 0.00039 0.00028 1.86558 A9 2.04317 -0.00001 0.00013 -0.00013 0.00000 2.04317 A10 1.85979 -0.00000 0.00007 -0.00027 -0.00020 1.85959 A11 1.90684 0.00000 0.00001 -0.00011 -0.00010 1.90674 A12 1.93561 0.00000 -0.00001 -0.00007 -0.00007 1.93553 A13 1.88112 -0.00000 -0.00008 0.00016 0.00008 1.88120 A14 1.94214 -0.00000 -0.00004 0.00023 0.00019 1.94233 A15 1.97558 -0.00001 0.00024 -0.00077 -0.00054 1.97504 A16 1.85065 0.00000 0.00003 -0.00015 -0.00012 1.85054 A17 1.89104 0.00000 -0.00007 0.00021 0.00014 1.89118 A18 1.91794 0.00000 -0.00010 0.00036 0.00026 1.91820 A19 1.93238 -0.00001 -0.00008 0.00022 0.00015 1.93253 A20 1.90525 0.00001 -0.00001 -0.00001 -0.00001 1.90524 A21 1.95721 0.00001 0.00020 -0.00055 -0.00037 1.95684 A22 1.87485 -0.00000 0.00017 -0.00063 -0.00046 1.87440 A23 1.88765 -0.00001 0.00019 -0.00081 -0.00061 1.88704 A24 1.90450 -0.00001 -0.00048 0.00179 0.00132 1.90582 A25 2.03185 -0.00000 -0.00089 0.00359 0.00268 2.03454 A26 1.81142 -0.00004 -0.00062 0.00213 0.00151 1.81294 A27 1.75089 0.00001 -0.00007 0.00018 0.00010 1.75099 A28 2.11380 0.00004 0.00345 -0.01296 -0.00950 2.10430 A29 1.89106 0.00000 -0.00164 0.00593 0.00430 1.89536 A30 1.82086 -0.00003 -0.00085 0.00339 0.00255 1.82341 A31 1.69003 -0.00002 -0.00011 0.00004 -0.00009 1.68994 A32 1.49325 0.00003 0.00037 -0.00140 -0.00102 1.49223 A33 3.02994 -0.00001 -0.00085 0.00295 0.00211 3.03205 A34 3.01862 -0.00002 -0.00177 0.00617 0.00440 3.02302 A35 1.56020 0.00003 0.00076 -0.00247 -0.00171 1.55848 A36 1.53746 -0.00004 -0.00114 0.00419 0.00305 1.54050 A37 2.13765 0.00001 -0.00013 0.00052 0.00039 2.13804 A38 2.05752 -0.00002 0.00007 -0.00026 -0.00019 2.05732 A39 2.08590 0.00001 0.00005 -0.00021 -0.00016 2.08574 A40 2.09571 -0.00002 -0.00006 0.00027 0.00021 2.09592 A41 2.09415 0.00001 -0.00006 0.00021 0.00015 2.09430 A42 2.09321 0.00001 0.00012 -0.00048 -0.00036 2.09285 A43 2.09904 0.00001 0.00001 -0.00005 -0.00004 2.09900 A44 2.08046 -0.00001 -0.00002 0.00003 0.00000 2.08046 A45 2.10349 0.00000 0.00001 0.00002 0.00003 2.10352 A46 2.09746 0.00000 0.00001 -0.00007 -0.00005 2.09741 A47 2.08973 0.00000 0.00004 -0.00019 -0.00015 2.08958 A48 2.09599 -0.00000 -0.00006 0.00026 0.00020 2.09619 A49 2.09417 -0.00000 -0.00005 0.00018 0.00014 2.09431 A50 2.09047 0.00000 0.00002 -0.00008 -0.00006 2.09042 A51 2.09845 -0.00000 0.00002 -0.00011 -0.00008 2.09836 A52 2.09405 0.00001 0.00003 -0.00013 -0.00010 2.09395 A53 2.09437 -0.00000 -0.00005 0.00022 0.00017 2.09454 A54 2.09475 -0.00000 0.00002 -0.00009 -0.00007 2.09468 A55 2.10242 0.00002 0.00009 -0.00034 -0.00025 2.10217 A56 2.09727 -0.00002 -0.00012 0.00049 0.00037 2.09764 A57 2.08033 0.00000 0.00001 -0.00010 -0.00009 2.08024 A58 2.10180 -0.00000 -0.00001 0.00006 0.00005 2.10186 A59 2.10341 0.00000 0.00003 -0.00013 -0.00010 2.10331 A60 2.07795 -0.00000 -0.00002 0.00006 0.00005 2.07800 A61 2.09679 -0.00000 -0.00001 0.00006 0.00005 2.09684 A62 2.09795 -0.00000 0.00001 0.00002 0.00003 2.09798 A63 2.08833 0.00000 0.00001 -0.00010 -0.00009 2.08823 A64 2.09554 -0.00000 -0.00000 0.00001 0.00001 2.09555 A65 2.08893 0.00000 0.00001 -0.00003 -0.00002 2.08891 A66 2.09871 0.00000 -0.00001 0.00002 0.00001 2.09872 A67 2.10138 0.00000 -0.00000 0.00003 0.00003 2.10140 A68 2.08123 0.00000 0.00003 -0.00010 -0.00008 2.08115 A69 2.10042 -0.00000 -0.00002 0.00007 0.00005 2.10048 A70 2.09040 0.00000 0.00002 -0.00006 -0.00005 2.09035 A71 2.09567 -0.00000 -0.00000 0.00001 0.00001 2.09568 A72 2.09709 -0.00000 -0.00001 0.00005 0.00004 2.09713 A73 2.12891 -0.00006 0.00033 -0.00137 -0.00105 2.12787 A74 2.07445 0.00006 -0.00027 0.00111 0.00083 2.07528 A75 2.07835 0.00000 0.00007 -0.00026 -0.00020 2.07815 A76 2.10264 0.00000 -0.00005 0.00020 0.00015 2.10279 A77 2.10646 -0.00001 -0.00003 0.00011 0.00008 2.10654 A78 2.07409 0.00001 0.00009 -0.00031 -0.00023 2.07386 A79 2.09767 -0.00000 -0.00005 0.00019 0.00013 2.09780 A80 2.08865 0.00000 -0.00008 0.00035 0.00026 2.08891 A81 2.09667 0.00000 0.00014 -0.00054 -0.00040 2.09626 A82 2.09644 -0.00001 0.00000 -0.00001 -0.00001 2.09643 A83 2.08810 0.00001 -0.00001 0.00002 0.00001 2.08811 A84 2.09865 0.00000 0.00001 -0.00001 -0.00000 2.09865 A85 2.10162 -0.00000 0.00001 -0.00002 -0.00001 2.10161 A86 2.08463 0.00000 -0.00000 -0.00000 -0.00000 2.08463 A87 2.09691 -0.00000 -0.00001 0.00002 0.00001 2.09692 A88 2.08958 0.00000 0.00003 -0.00011 -0.00008 2.08950 A89 2.09613 -0.00000 -0.00002 0.00009 0.00007 2.09620 A90 2.09746 -0.00000 -0.00000 0.00002 0.00001 2.09747 A91 2.11996 -0.00004 0.00005 -0.00008 -0.00004 2.11992 A92 2.07792 0.00004 0.00005 -0.00024 -0.00020 2.07773 A93 2.08412 0.00000 -0.00011 0.00036 0.00025 2.08437 A94 2.09867 0.00000 0.00003 -0.00009 -0.00006 2.09861 A95 2.09074 0.00001 0.00003 -0.00010 -0.00008 2.09066 A96 2.09361 -0.00002 -0.00005 0.00019 0.00013 2.09374 A97 2.09866 -0.00000 0.00009 -0.00030 -0.00021 2.09845 A98 2.08186 0.00000 0.00010 -0.00038 -0.00028 2.08158 A99 2.10246 -0.00000 -0.00018 0.00065 0.00048 2.10294 A100 2.09534 -0.00001 0.00006 -0.00022 -0.00016 2.09518 A101 2.09184 -0.00000 -0.00006 0.00020 0.00014 2.09198 A102 2.09600 0.00001 -0.00000 0.00002 0.00001 2.09601 A103 2.09529 0.00000 -0.00000 0.00003 0.00003 2.09531 A104 2.08963 -0.00000 -0.00001 0.00001 0.00000 2.08963 A105 2.09819 -0.00000 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-0.00011 0.00067 D178 -3.13274 -0.00000 0.00001 -0.00008 -0.00008 -3.13282 D179 3.12923 0.00000 0.00007 -0.00019 -0.00012 3.12911 D180 -0.00429 -0.00000 0.00004 -0.00013 -0.00009 -0.00438 D181 -3.10549 0.00000 0.00023 -0.00069 -0.00046 -3.10596 D182 0.01889 -0.00000 0.00034 -0.00095 -0.00062 0.01827 D183 0.02346 0.00001 0.00015 -0.00050 -0.00036 0.02311 D184 -3.13534 0.00000 0.00025 -0.00076 -0.00051 -3.13585 D185 3.11005 0.00000 -0.00022 0.00064 0.00042 3.11046 D186 -0.02339 -0.00000 -0.00034 0.00114 0.00080 -0.02259 D187 -0.01965 -0.00000 -0.00015 0.00046 0.00032 -0.01934 D188 3.13010 -0.00001 -0.00026 0.00096 0.00069 3.13079 D189 -0.00742 -0.00001 -0.00006 0.00027 0.00021 -0.00721 D190 3.13356 -0.00000 -0.00011 0.00043 0.00032 3.13389 D191 -3.13206 -0.00000 -0.00016 0.00052 0.00036 -3.13170 D192 0.00893 -0.00000 -0.00021 0.00069 0.00047 0.00940 D193 -0.00030 -0.00000 0.00006 -0.00019 -0.00013 -0.00043 D194 -3.13673 -0.00000 -0.00004 0.00020 0.00015 -3.13658 D195 3.13320 0.00000 0.00018 -0.00068 -0.00051 3.13270 D196 -0.00323 0.00000 0.00007 -0.00029 -0.00022 -0.00345 D197 -0.01279 0.00000 -0.00003 0.00001 -0.00002 -0.01281 D198 3.13811 0.00000 0.00003 -0.00011 -0.00008 3.13803 D199 3.12942 0.00000 0.00002 -0.00016 -0.00014 3.12928 D200 -0.00287 0.00000 0.00008 -0.00028 -0.00020 -0.00307 D201 0.01660 0.00000 0.00003 -0.00005 -0.00002 0.01659 D202 -3.13430 -0.00000 -0.00003 0.00007 0.00004 -3.13426 D203 -3.13017 0.00000 0.00013 -0.00043 -0.00030 -3.13047 D204 0.00212 0.00000 0.00007 -0.00031 -0.00024 0.00187 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.179633 0.001800 NO RMS Displacement 0.029193 0.001200 NO Predicted change in Energy=-1.850626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.474616 -0.227289 -1.141886 2 6 0 -0.792016 -0.257352 -2.877605 3 1 0 -0.676645 -1.316265 -3.130136 4 1 0 -1.574443 0.136097 -3.533810 5 6 0 0.541301 0.468982 -3.117485 6 1 0 0.651108 0.619131 -4.197446 7 1 0 0.534736 1.470817 -2.671635 8 6 0 1.759249 -0.320607 -2.612277 9 1 0 2.671951 0.011309 -3.116013 10 1 0 1.622836 -1.380563 -2.847361 11 15 0 2.007423 -0.127918 -0.779983 12 46 0 0.032898 -0.135182 0.575014 13 6 0 -2.455073 -1.768814 -1.134367 14 6 0 -3.714929 -1.862322 -1.739036 15 6 0 -1.873507 -2.913047 -0.569396 16 6 0 -4.386388 -3.084628 -1.770810 17 1 0 -4.176389 -0.980125 -2.170389 18 6 0 -2.543699 -4.134551 -0.609695 19 1 0 -0.904551 -2.830688 -0.083509 20 6 0 -3.802518 -4.220714 -1.207756 21 1 0 -5.366429 -3.148641 -2.233881 22 1 0 -2.089482 -5.013656 -0.163011 23 1 0 -4.329264 -5.169913 -1.230447 24 6 0 -2.689015 1.135799 -1.183243 25 6 0 -2.465278 2.262656 -1.987385 26 6 0 -3.805060 1.112673 -0.332529 27 6 0 -3.347816 3.342022 -1.952158 28 1 0 -1.600343 2.310344 -2.640314 29 6 0 -4.687841 2.189762 -0.307539 30 1 0 -3.975996 0.264335 0.319517 31 6 0 -4.462964 3.306118 -1.114369 32 1 0 -3.163060 4.208415 -2.580029 33 1 0 -5.543274 2.158759 0.359689 34 1 0 -5.149729 4.146673 -1.086307 35 6 0 3.395439 -1.254605 -0.405113 36 6 0 3.595371 -2.446504 -1.115801 37 6 0 4.239162 -0.955821 0.677780 38 6 0 4.627399 -3.316500 -0.762608 39 1 0 2.952265 -2.708931 -1.949020 40 6 0 5.268775 -1.827312 1.024888 41 1 0 4.072717 -0.054576 1.254564 42 6 0 5.468024 -3.007553 0.306454 43 1 0 4.773006 -4.233626 -1.325602 44 1 0 5.912578 -1.585034 1.864826 45 1 0 6.271355 -3.684623 0.580934 46 6 0 2.748431 1.545897 -0.723354 47 6 0 4.025446 1.799075 -1.244782 48 6 0 1.994970 2.605913 -0.203110 49 6 0 4.537747 3.094691 -1.248283 50 1 0 4.623480 0.978297 -1.629707 51 6 0 2.507355 3.903828 -0.213865 52 1 0 1.019124 2.402621 0.226425 53 6 0 3.777514 4.149045 -0.735318 54 1 0 5.530566 3.282492 -1.646208 55 1 0 1.918400 4.718546 0.196137 56 1 0 4.179663 5.157799 -0.736288 57 6 0 -1.600858 0.089501 1.783734 58 6 0 -2.406818 -0.974142 2.199338 59 6 0 -1.929027 1.385484 2.199861 60 6 0 -3.536543 -0.743846 2.993392 61 1 0 -2.175234 -1.989831 1.897850 62 6 0 -3.052236 1.617447 2.995302 63 1 0 -1.311114 2.225673 1.897262 64 6 0 -3.867166 0.553146 3.387419 65 1 0 -4.156450 -1.582169 3.301725 66 1 0 -3.293387 2.631271 3.304521 67 1 0 -4.745750 0.732214 4.000891 68 35 0 1.473937 0.026515 2.621213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1141431 0.0685723 0.0636353 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5578.7970294315 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5578.5757361705 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24976 LenP2D= 76138. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.81D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.005080 -0.000468 0.000852 Ang= 0.59 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36175947 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24976 LenP2D= 76138. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000076714 -0.000004881 -0.000041289 2 6 0.000053579 0.000034361 0.000094073 3 1 -0.000008297 0.000000971 0.000013720 4 1 -0.000000199 -0.000022659 -0.000012350 5 6 -0.000005884 0.000067011 -0.000018348 6 1 -0.000011917 -0.000005039 0.000001030 7 1 0.000029065 -0.000035993 -0.000014385 8 6 -0.000025188 -0.000055408 0.000073899 9 1 0.000002398 -0.000017273 0.000020117 10 1 -0.000029643 -0.000047968 -0.000019691 11 15 -0.000127173 -0.000170104 -0.000040223 12 46 0.000412587 0.000333290 0.000266338 13 6 -0.000052338 -0.000177798 -0.000019234 14 6 0.000108479 0.000064264 0.000095953 15 6 0.000033457 0.000088322 -0.000010066 16 6 -0.000027620 0.000054782 -0.000038354 17 1 0.000007068 0.000032472 -0.000020911 18 6 0.000046282 -0.000021737 0.000009313 19 1 -0.000003308 -0.000009880 -0.000003430 20 6 -0.000086223 -0.000051153 -0.000017523 21 1 0.000011652 -0.000004575 0.000009191 22 1 0.000009542 0.000006648 -0.000001927 23 1 0.000007498 0.000010152 0.000002346 24 6 0.000015133 0.000060476 -0.000046998 25 6 0.000023033 -0.000011216 0.000010987 26 6 -0.000039247 -0.000016709 -0.000002179 27 6 -0.000006717 0.000023989 0.000005545 28 1 -0.000013373 0.000016804 -0.000015566 29 6 0.000001489 0.000029101 0.000000496 30 1 0.000004099 -0.000010056 0.000039307 31 6 0.000012586 -0.000012343 0.000008699 32 1 -0.000005745 -0.000001770 -0.000008602 33 1 -0.000002923 0.000010744 -0.000007539 34 1 -0.000001966 0.000003211 0.000005175 35 6 -0.000075205 -0.000028716 -0.000138623 36 6 0.000010923 0.000040774 0.000056138 37 6 -0.000018708 0.000032634 -0.000004934 38 6 0.000006389 -0.000009665 0.000006431 39 1 0.000043681 0.000016417 -0.000033786 40 6 -0.000024967 -0.000004915 0.000008706 41 1 -0.000031942 0.000022847 0.000078980 42 6 0.000020104 -0.000002714 -0.000007270 43 1 -0.000001325 -0.000006934 -0.000003160 44 1 0.000007388 -0.000011096 0.000004918 45 1 0.000005277 -0.000002163 0.000003465 46 6 0.000094755 0.000042915 -0.000087301 47 6 -0.000008754 -0.000036633 0.000022377 48 6 -0.000047425 -0.000032668 0.000009952 49 6 -0.000027455 -0.000046617 0.000024682 50 1 -0.000019547 0.000034145 0.000019976 51 6 0.000019067 -0.000005344 -0.000002783 52 1 -0.000017317 0.000002963 -0.000018311 53 6 -0.000018741 0.000007141 -0.000023847 54 1 -0.000005610 -0.000003649 0.000011662 55 1 -0.000003280 -0.000003838 -0.000005987 56 1 -0.000002420 -0.000003487 -0.000004734 57 6 -0.000177100 -0.000042687 -0.000188378 58 6 0.000060978 -0.000052733 -0.000015028 59 6 -0.000024479 -0.000009529 -0.000002576 60 6 -0.000015494 -0.000006317 0.000045803 61 1 -0.000004433 0.000007534 0.000012741 62 6 0.000048929 -0.000029802 0.000010038 63 1 -0.000017509 -0.000008852 -0.000013909 64 6 -0.000004507 0.000014755 -0.000023424 65 1 -0.000000038 0.000024657 0.000012068 66 1 -0.000011116 0.000003834 -0.000002168 67 1 -0.000009357 0.000000977 0.000001291 68 35 -0.000004235 -0.000063269 -0.000070584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412587 RMS 0.000059149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228440 RMS 0.000035355 Search for a local minimum. Step number 54 out of a maximum of 408 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 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -5.28D-06 DEPred=-1.85D-06 R= 2.85D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.0220D-01 3.0125D-01 Trust test= 2.85D+00 RLast= 1.00D-01 DXMaxT set to 2.02D-01 ITU= 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00059 0.00000 0.00086 0.00214 0.00235 Eigenvalues --- 0.00385 0.00547 0.00730 0.00972 0.01283 Eigenvalues --- 0.01433 0.01627 0.01671 0.01737 0.01831 Eigenvalues --- 0.01915 0.01952 0.02030 0.02049 0.02058 Eigenvalues --- 0.02061 0.02074 0.02083 0.02089 0.02098 Eigenvalues --- 0.02103 0.02109 0.02117 0.02122 0.02126 Eigenvalues --- 0.02128 0.02131 0.02134 0.02136 0.02137 Eigenvalues --- 0.02141 0.02142 0.02144 0.02147 0.02149 Eigenvalues --- 0.02152 0.02154 0.02159 0.02163 0.02170 Eigenvalues --- 0.02175 0.02184 0.02191 0.02197 0.02213 Eigenvalues --- 0.02232 0.02275 0.02304 0.02362 0.02617 Eigenvalues --- 0.02754 0.03043 0.03246 0.03888 0.04338 Eigenvalues --- 0.04633 0.04790 0.05110 0.05763 0.06456 Eigenvalues --- 0.07131 0.07473 0.07927 0.08440 0.08476 Eigenvalues --- 0.08675 0.09094 0.09791 0.10370 0.11416 Eigenvalues --- 0.12202 0.12436 0.13961 0.14492 0.14766 Eigenvalues --- 0.15532 0.15734 0.15939 0.15965 0.15980 Eigenvalues --- 0.15990 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16006 Eigenvalues --- 0.16014 0.16015 0.16030 0.16035 0.16048 Eigenvalues --- 0.16072 0.16141 0.16184 0.16281 0.16488 Eigenvalues --- 0.16858 0.17835 0.18080 0.20681 0.21420 Eigenvalues --- 0.21781 0.21880 0.21941 0.21995 0.22005 Eigenvalues --- 0.22014 0.22027 0.22035 0.22069 0.22083 Eigenvalues --- 0.22406 0.22507 0.23066 0.23408 0.23475 Eigenvalues --- 0.23601 0.23778 0.23806 0.24367 0.24795 Eigenvalues --- 0.25633 0.25870 0.26211 0.27843 0.28833 Eigenvalues --- 0.33663 0.33731 0.33994 0.34112 0.34252 Eigenvalues --- 0.34380 0.34556 0.34720 0.34854 0.35024 Eigenvalues --- 0.35044 0.35072 0.35095 0.35126 0.35186 Eigenvalues --- 0.35194 0.35245 0.35266 0.35269 0.35279 Eigenvalues --- 0.35289 0.35382 0.35442 0.35468 0.35483 Eigenvalues --- 0.35540 0.35835 0.35932 0.36103 0.36296 Eigenvalues --- 0.36447 0.38443 0.39641 0.41080 0.41487 Eigenvalues --- 0.41726 0.41811 0.41885 0.41945 0.42070 Eigenvalues --- 0.42359 0.42735 0.43151 0.44968 0.45195 Eigenvalues --- 0.45209 0.45454 0.45463 0.45635 0.45740 Eigenvalues --- 0.45778 0.45946 0.46138 0.46255 0.46273 Eigenvalues --- 0.46315 0.46401 0.46517 0.46616 0.46789 Eigenvalues --- 0.46926 0.48528 0.51986 Eigenvalue 2 is 3.98D-06 Eigenvector: D12 D18 D15 D53 D50 1 -0.52758 -0.52468 -0.51536 0.09344 0.09299 D56 D64 D54 D51 D61 1 0.09031 -0.08852 0.08764 0.08719 -0.08524 Use linear search instead of GDIIS. RFO step: Lambda=-6.04854503D-04 EMin=-5.90695420D-04 I= 1 Eig= -5.91D-04 Dot1= 4.66D-05 I= 1 Stepn= 5.06D-01 RXN= 5.06D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.66D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.06D-01 in eigenvector direction(s). Step.Grad= 1.28D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14043791 RMS(Int)= 0.00358237 Iteration 2 RMS(Cart)= 0.00773358 RMS(Int)= 0.00006722 Iteration 3 RMS(Cart)= 0.00002629 RMS(Int)= 0.00006646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52502 0.00003 0.00000 -0.00024 -0.00034 3.52468 R2 4.32117 0.00003 0.00000 0.00191 0.00187 4.32303 R3 3.45239 0.00005 0.00000 -0.00162 -0.00162 3.45076 R4 3.45075 0.00005 0.00000 -0.00302 -0.00302 3.44773 R5 2.06869 0.00001 0.00000 -0.00011 -0.00011 2.06858 R6 2.06802 -0.00002 0.00000 -0.00002 -0.00002 2.06800 R7 2.90480 -0.00002 0.00000 0.00090 0.00087 2.90567 R8 2.07088 -0.00000 0.00000 -0.00001 -0.00001 2.07088 R9 2.07225 -0.00001 0.00000 0.00084 0.00084 2.07308 R10 2.90433 0.00005 0.00000 -0.00091 -0.00093 2.90340 R11 2.06745 -0.00000 0.00000 -0.00038 -0.00038 2.06707 R12 2.06783 0.00001 0.00000 -0.00037 -0.00037 2.06746 R13 3.51307 0.00003 0.00000 -0.00014 -0.00005 3.51302 R14 4.52542 0.00016 0.00000 -0.01700 -0.01691 4.50851 R15 3.45181 -0.00001 0.00000 -0.00286 -0.00286 3.44895 R16 3.46081 0.00003 0.00000 -0.00382 -0.00382 3.45699 R17 3.86385 -0.00001 0.00000 0.00208 0.00208 3.86593 R18 4.73928 0.00008 0.00000 -0.00141 -0.00141 4.73788 R19 2.64670 0.00010 0.00000 -0.00154 -0.00154 2.64516 R20 2.65012 -0.00006 0.00000 0.00252 0.00253 2.65265 R21 2.63608 -0.00002 0.00000 0.00125 0.00125 2.63733 R22 2.05040 0.00003 0.00000 -0.00002 -0.00002 2.05038 R23 2.63402 -0.00000 0.00000 -0.00138 -0.00138 2.63264 R24 2.05429 0.00001 0.00000 0.00006 0.00006 2.05435 R25 2.63793 0.00006 0.00000 -0.00146 -0.00146 2.63647 R26 2.05191 0.00001 0.00000 -0.00014 -0.00014 2.05177 R27 2.63867 -0.00006 0.00000 0.00156 0.00156 2.64023 R28 2.05161 -0.00001 0.00000 0.00009 0.00009 2.05170 R29 2.05186 -0.00000 0.00000 0.00003 0.00003 2.05189 R30 2.65001 0.00001 0.00000 0.00045 0.00045 2.65046 R31 2.65223 -0.00003 0.00000 -0.00015 -0.00015 2.65208 R32 2.63557 0.00001 0.00000 -0.00032 -0.00032 2.63525 R33 2.04990 0.00000 0.00000 -0.00009 -0.00009 2.04981 R34 2.63212 0.00002 0.00000 -0.00002 -0.00002 2.63210 R35 2.04759 0.00001 0.00000 -0.00036 -0.00036 2.04724 R36 2.63665 0.00000 0.00000 0.00023 0.00023 2.63688 R37 2.05189 -0.00000 0.00000 -0.00001 -0.00001 2.05188 R38 2.63737 -0.00001 0.00000 -0.00040 -0.00040 2.63697 R39 2.05096 0.00000 0.00000 -0.00002 -0.00002 2.05094 R40 2.05187 -0.00000 0.00000 0.00005 0.00005 2.05192 R41 2.64944 -0.00002 0.00000 -0.00024 -0.00021 2.64923 R42 2.65491 -0.00004 0.00000 -0.00112 -0.00109 2.65382 R43 2.63664 -0.00001 0.00000 -0.00068 -0.00068 2.63596 R44 2.04990 0.00001 0.00000 0.00088 0.00088 2.05078 R45 2.63214 0.00002 0.00000 0.00043 0.00042 2.63257 R46 2.04634 -0.00006 0.00000 -0.00016 -0.00016 2.04618 R47 2.63547 0.00000 0.00000 0.00045 0.00042 2.63589 R48 2.05214 -0.00000 0.00000 0.00005 0.00005 2.05220 R49 2.63806 0.00001 0.00000 -0.00033 -0.00036 2.63770 R50 2.05162 -0.00000 0.00000 0.00002 0.00002 2.05164 R51 2.05199 -0.00000 0.00000 0.00001 0.00001 2.05200 R52 2.65017 0.00005 0.00000 0.00015 0.00015 2.65032 R53 2.64696 -0.00003 0.00000 -0.00042 -0.00042 2.64654 R54 2.63282 -0.00002 0.00000 -0.00022 -0.00022 2.63260 R55 2.05232 0.00000 0.00000 0.00053 0.00053 2.05285 R56 2.63699 0.00001 0.00000 -0.00028 -0.00028 2.63671 R57 2.05112 -0.00001 0.00000 -0.00098 -0.00098 2.05014 R58 2.64072 0.00003 0.00000 0.00019 0.00018 2.64090 R59 2.05216 0.00001 0.00000 -0.00012 -0.00012 2.05204 R60 2.63571 0.00002 0.00000 0.00001 0.00001 2.63572 R61 2.05167 0.00000 0.00000 -0.00015 -0.00015 2.05152 R62 2.05217 0.00000 0.00000 0.00003 0.00003 2.05220 R63 2.64132 0.00005 0.00000 -0.00092 -0.00092 2.64040 R64 2.64591 -0.00002 0.00000 0.00112 0.00112 2.64703 R65 2.64551 -0.00005 0.00000 0.00129 0.00129 2.64680 R66 2.04942 0.00001 0.00000 0.00091 0.00091 2.05033 R67 2.63759 0.00003 0.00000 -0.00030 -0.00030 2.63729 R68 2.05216 0.00001 0.00000 0.00037 0.00037 2.05252 R69 2.63666 0.00001 0.00000 -0.00040 -0.00040 2.63627 R70 2.05463 -0.00002 0.00000 0.00029 0.00029 2.05492 R71 2.63927 -0.00001 0.00000 0.00072 0.00072 2.63999 R72 2.05417 0.00000 0.00000 -0.00001 -0.00001 2.05415 R73 2.05305 -0.00001 0.00000 0.00022 0.00022 2.05327 A1 2.04660 0.00004 0.00000 -0.00275 -0.00286 2.04374 A2 1.75851 -0.00002 0.00000 0.00523 0.00522 1.76373 A3 1.80731 -0.00002 0.00000 0.00013 0.00017 1.80748 A4 1.96568 -0.00005 0.00000 -0.01175 -0.01174 1.95394 A5 2.01017 0.00004 0.00000 0.00472 0.00478 2.01495 A6 1.84735 -0.00000 0.00000 0.00588 0.00586 1.85321 A7 1.84295 0.00002 0.00000 0.00034 0.00029 1.84324 A8 1.86558 -0.00000 0.00000 0.00173 0.00181 1.86739 A9 2.04317 -0.00003 0.00000 -0.00007 -0.00012 2.04305 A10 1.85959 -0.00001 0.00000 -0.00054 -0.00055 1.85905 A11 1.90674 -0.00000 0.00000 -0.00062 -0.00059 1.90615 A12 1.93553 0.00002 0.00000 -0.00082 -0.00083 1.93470 A13 1.88120 -0.00001 0.00000 -0.00011 -0.00014 1.88107 A14 1.94233 -0.00001 0.00000 -0.00033 -0.00024 1.94209 A15 1.97504 0.00001 0.00000 -0.00194 -0.00204 1.97300 A16 1.85054 0.00001 0.00000 -0.00025 -0.00026 1.85027 A17 1.89118 -0.00000 0.00000 0.00154 0.00164 1.89282 A18 1.91820 0.00000 0.00000 0.00123 0.00119 1.91939 A19 1.93253 -0.00002 0.00000 0.00119 0.00124 1.93377 A20 1.90524 0.00004 0.00000 0.00169 0.00168 1.90692 A21 1.95684 0.00002 0.00000 -0.00210 -0.00217 1.95467 A22 1.87440 -0.00000 0.00000 -0.00331 -0.00331 1.87108 A23 1.88704 -0.00001 0.00000 -0.00149 -0.00153 1.88551 A24 1.90582 -0.00003 0.00000 0.00398 0.00406 1.90988 A25 2.03454 -0.00003 0.00000 0.00937 0.00898 2.04351 A26 1.81294 -0.00012 0.00000 0.00649 0.00620 1.81914 A27 1.75099 0.00007 0.00000 0.00501 0.00467 1.75567 A28 2.10430 0.00016 0.00000 -0.04771 -0.04764 2.05665 A29 1.89536 -0.00000 0.00000 0.02462 0.02458 1.91994 A30 1.82341 -0.00009 0.00000 0.01146 0.01173 1.83514 A31 1.68994 -0.00002 0.00000 -0.00109 -0.00133 1.68861 A32 1.49223 0.00003 0.00000 -0.00451 -0.00480 1.48743 A33 3.03205 -0.00004 0.00000 0.00927 0.00926 3.04131 A34 3.02302 -0.00002 0.00000 0.02408 0.02407 3.04709 A35 1.55848 0.00006 0.00000 -0.00781 -0.00757 1.55092 A36 1.54050 -0.00007 0.00000 0.01393 0.01421 1.55471 A37 2.13804 0.00000 0.00000 0.00598 0.00597 2.14401 A38 2.05732 -0.00003 0.00000 -0.00467 -0.00467 2.05265 A39 2.08574 0.00003 0.00000 -0.00105 -0.00105 2.08469 A40 2.09592 -0.00007 0.00000 0.00086 0.00086 2.09678 A41 2.09430 0.00002 0.00000 0.00131 0.00131 2.09561 A42 2.09285 0.00004 0.00000 -0.00214 -0.00214 2.09071 A43 2.09900 0.00002 0.00000 0.00014 0.00014 2.09914 A44 2.08046 -0.00000 0.00000 -0.00075 -0.00075 2.07971 A45 2.10352 -0.00002 0.00000 0.00053 0.00053 2.10406 A46 2.09741 0.00001 0.00000 0.00014 0.00014 2.09755 A47 2.08958 0.00001 0.00000 -0.00121 -0.00121 2.08837 A48 2.09619 -0.00002 0.00000 0.00107 0.00107 2.09726 A49 2.09431 -0.00002 0.00000 0.00045 0.00045 2.09476 A50 2.09042 0.00001 0.00000 0.00012 0.00012 2.09054 A51 2.09836 0.00001 0.00000 -0.00059 -0.00059 2.09777 A52 2.09395 0.00002 0.00000 -0.00056 -0.00056 2.09339 A53 2.09454 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2.09571 A72 2.09713 -0.00000 0.00000 0.00025 0.00025 2.09738 A73 2.12787 -0.00023 0.00000 -0.00778 -0.00800 2.11987 A74 2.07528 0.00019 0.00000 0.00599 0.00574 2.08102 A75 2.07815 0.00004 0.00000 -0.00030 -0.00041 2.07775 A76 2.10279 -0.00000 0.00000 0.00053 0.00058 2.10337 A77 2.10654 -0.00005 0.00000 -0.00058 -0.00061 2.10593 A78 2.07386 0.00005 0.00000 0.00005 0.00002 2.07388 A79 2.09780 -0.00002 0.00000 0.00030 0.00036 2.09816 A80 2.08891 -0.00000 0.00000 0.00113 0.00110 2.09001 A81 2.09626 0.00003 0.00000 -0.00143 -0.00146 2.09480 A82 2.09643 -0.00002 0.00000 -0.00032 -0.00031 2.09611 A83 2.08811 0.00002 0.00000 0.00024 0.00023 2.08834 A84 2.09865 0.00000 0.00000 0.00009 0.00008 2.09873 A85 2.10161 -0.00001 0.00000 -0.00022 -0.00022 2.10139 A86 2.08463 0.00001 0.00000 0.00044 0.00043 2.08506 A87 2.09692 -0.00000 0.00000 -0.00024 -0.00024 2.09668 A88 2.08950 0.00001 0.00000 -0.00006 -0.00009 2.08941 A89 2.09620 -0.00001 0.00000 0.00024 0.00025 2.09645 A90 2.09747 -0.00000 0.00000 -0.00018 -0.00017 2.09730 A91 2.11992 -0.00012 0.00000 0.00115 0.00113 2.12105 A92 2.07773 0.00012 0.00000 -0.00182 -0.00184 2.07588 A93 2.08437 -0.00000 0.00000 0.00113 0.00113 2.08549 A94 2.09861 0.00001 0.00000 -0.00032 -0.00031 2.09830 A95 2.09066 0.00003 0.00000 0.00064 0.00064 2.09130 A96 2.09374 -0.00004 0.00000 -0.00032 -0.00032 2.09342 A97 2.09845 0.00000 0.00000 -0.00086 -0.00087 2.09758 A98 2.08158 0.00002 0.00000 -0.00241 -0.00242 2.07916 A99 2.10294 -0.00002 0.00000 0.00310 0.00308 2.10602 A100 2.09518 -0.00001 0.00000 -0.00073 -0.00073 2.09445 A101 2.09198 -0.00000 0.00000 0.00061 0.00061 2.09260 A102 2.09601 0.00001 0.00000 0.00011 0.00011 2.09612 A103 2.09531 0.00001 0.00000 0.00000 0.00001 2.09532 A104 2.08963 -0.00000 0.00000 -0.00012 -0.00012 2.08952 A105 2.09817 -0.00000 0.00000 0.00011 0.00010 2.09827 A106 2.09442 -0.00001 0.00000 0.00076 0.00076 2.09517 A107 2.09333 0.00001 0.00000 -0.00077 -0.00076 2.09256 A108 2.09542 -0.00000 0.00000 0.00000 0.00000 2.09542 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0.00000 -0.08917 -0.08934 0.85503 D57 2.82688 -0.00007 0.00000 -0.07362 -0.07358 2.75329 D58 -0.07746 -0.00003 0.00000 0.04088 0.04091 -0.03655 D59 -1.99163 -0.00008 0.00000 0.01589 0.01588 -1.97575 D60 3.08840 -0.00002 0.00000 0.03816 0.03826 3.12667 D61 -2.30022 0.00003 0.00000 0.07158 0.07138 -2.22884 D62 2.06880 -0.00002 0.00000 0.04659 0.04634 2.11514 D63 0.86564 0.00004 0.00000 0.06886 0.06873 0.93437 D64 1.88280 0.00005 0.00000 0.06922 0.06940 1.95220 D65 -0.03137 -0.00001 0.00000 0.04423 0.04437 0.01300 D66 -1.23452 0.00006 0.00000 0.06650 0.06675 -1.16777 D67 -0.56617 -0.00003 0.00000 -0.13735 -0.13754 -0.70372 D68 2.64201 -0.00007 0.00000 -0.10049 -0.10071 2.54130 D69 1.75372 -0.00006 0.00000 -0.15922 -0.15902 1.59470 D70 -1.32129 -0.00010 0.00000 -0.12237 -0.12218 -1.44347 D71 -2.39421 -0.00004 0.00000 -0.14863 -0.14861 -2.54282 D72 0.81397 -0.00008 0.00000 -0.11177 -0.11177 0.70219 D73 -1.17991 0.00007 0.00000 0.09709 0.09717 -1.08273 D74 1.90939 0.00010 0.00000 0.10741 0.10749 2.01688 D75 2.96086 0.00007 0.00000 0.07314 0.07318 3.03404 D76 -0.23302 0.00009 0.00000 0.08346 0.08349 -0.14953 D77 0.69426 -0.00006 0.00000 0.10877 0.10865 0.80292 D78 -2.49962 -0.00004 0.00000 0.11909 0.11897 -2.38066 D79 1.39638 -0.00005 0.00000 0.00308 0.00302 1.39940 D80 -1.73280 -0.00006 0.00000 0.00023 0.00017 -1.73263 D81 -2.96157 -0.00000 0.00000 0.02592 0.02588 -2.93569 D82 0.19243 -0.00000 0.00000 0.02307 0.02303 0.21546 D83 -1.75742 -0.00006 0.00000 0.00223 0.00233 -1.75509 D84 1.39658 -0.00006 0.00000 -0.00062 -0.00052 1.39606 D85 3.07679 -0.00000 0.00000 0.00349 0.00350 3.08029 D86 -0.08078 -0.00001 0.00000 0.00587 0.00588 -0.07491 D87 0.00597 0.00000 0.00000 -0.00078 -0.00078 0.00519 D88 3.13159 -0.00000 0.00000 0.00160 0.00160 3.13319 D89 -3.07354 -0.00000 0.00000 -0.00187 -0.00186 -3.07540 D90 0.08906 0.00000 0.00000 0.00209 0.00210 0.09116 D91 0.00053 -0.00001 0.00000 0.00262 0.00262 0.00314 D92 -3.12006 0.00000 0.00000 0.00658 0.00658 -3.11348 D93 -0.00680 -0.00000 0.00000 -0.00100 -0.00100 -0.00780 D94 3.13282 -0.00000 0.00000 -0.00059 -0.00059 3.13223 D95 -3.13242 0.00001 0.00000 -0.00341 -0.00341 -3.13583 D96 0.00720 0.00001 0.00000 -0.00300 -0.00299 0.00420 D97 -0.00622 0.00001 0.00000 -0.00268 -0.00268 -0.00889 D98 -3.13330 0.00000 0.00000 -0.00088 -0.00088 -3.13418 D99 3.11409 -0.00000 0.00000 -0.00671 -0.00671 3.10738 D100 -0.01300 -0.00000 0.00000 -0.00491 -0.00491 -0.01791 D101 0.00109 0.00000 0.00000 0.00095 0.00095 0.00204 D102 3.13731 0.00000 0.00000 0.00045 0.00045 3.13776 D103 -3.13852 0.00000 0.00000 0.00054 0.00054 -3.13798 D104 -0.00230 -0.00000 0.00000 0.00004 0.00004 -0.00226 D105 0.00541 -0.00000 0.00000 0.00089 0.00088 0.00630 D106 -3.13081 -0.00000 0.00000 0.00138 0.00138 -3.12943 D107 3.13243 -0.00000 0.00000 -0.00091 -0.00091 3.13152 D108 -0.00379 -0.00000 0.00000 -0.00042 -0.00042 -0.00420 D109 -3.06741 -0.00002 0.00000 0.00092 0.00091 -3.06650 D110 0.06687 -0.00002 0.00000 0.00121 0.00121 0.06808 D111 -0.01077 -0.00000 0.00000 0.00041 0.00041 -0.01036 D112 3.12351 -0.00001 0.00000 0.00071 0.00071 3.12422 D113 3.07471 0.00003 0.00000 -0.00138 -0.00138 3.07333 D114 -0.04986 0.00000 0.00000 0.00226 0.00226 -0.04759 D115 0.01784 0.00000 0.00000 -0.00066 -0.00066 0.01717 D116 -3.10673 -0.00002 0.00000 0.00297 0.00298 -3.10375 D117 -0.00092 -0.00000 0.00000 0.00006 0.00006 -0.00086 D118 -3.14140 -0.00000 0.00000 -0.00049 -0.00049 3.14129 D119 -3.13531 0.00000 0.00000 -0.00023 -0.00023 -3.13554 D120 0.00740 0.00000 0.00000 -0.00078 -0.00078 0.00661 D121 -0.01331 -0.00000 0.00000 0.00045 0.00045 -0.01286 D122 -3.13601 -0.00001 0.00000 0.00057 0.00057 -3.13544 D123 3.11135 0.00002 0.00000 -0.00316 -0.00316 3.10819 D124 -0.01135 0.00002 0.00000 -0.00304 -0.00304 -0.01439 D125 0.00564 0.00001 0.00000 -0.00027 -0.00027 0.00537 D126 3.14081 0.00000 0.00000 -0.00069 -0.00068 3.14012 D127 -3.13707 0.00001 0.00000 0.00028 0.00028 -3.13679 D128 -0.00190 0.00000 0.00000 -0.00013 -0.00013 -0.00203 D129 0.00147 -0.00000 0.00000 0.00001 0.00001 0.00149 D130 -3.13369 -0.00000 0.00000 0.00043 0.00043 -3.13326 D131 3.12396 0.00000 0.00000 -0.00011 -0.00011 3.12385 D132 -0.01120 0.00000 0.00000 0.00030 0.00030 -0.01090 D133 -3.08774 -0.00002 0.00000 0.03086 0.03073 -3.05701 D134 0.05424 -0.00004 0.00000 0.02472 0.02462 0.07886 D135 -0.01284 0.00002 0.00000 -0.00582 -0.00581 -0.01865 D136 3.12915 0.00001 0.00000 -0.01196 -0.01193 3.11722 D137 3.09104 0.00001 0.00000 -0.03019 -0.03033 3.06071 D138 -0.02857 -0.00002 0.00000 -0.03017 -0.03028 -0.05885 D139 0.01411 -0.00002 0.00000 0.00590 0.00591 0.02002 D140 -3.10550 -0.00004 0.00000 0.00592 0.00596 -3.09954 D141 0.00345 -0.00001 0.00000 0.00258 0.00256 0.00601 D142 -3.13625 -0.00001 0.00000 0.00061 0.00061 -3.13564 D143 -3.13853 0.00000 0.00000 0.00861 0.00856 -3.12997 D144 0.00495 0.00001 0.00000 0.00664 0.00662 0.01157 D145 -0.00604 -0.00000 0.00000 -0.00276 -0.00279 -0.00883 D146 -3.14005 -0.00000 0.00000 -0.00013 -0.00013 -3.14018 D147 3.11348 0.00003 0.00000 -0.00275 -0.00280 3.11068 D148 -0.02053 0.00003 0.00000 -0.00012 -0.00014 -0.02067 D149 0.00480 -0.00000 0.00000 0.00065 0.00066 0.00547 D150 -3.14123 0.00001 0.00000 -0.00141 -0.00140 3.14056 D151 -3.13868 -0.00001 0.00000 0.00263 0.00262 -3.13607 D152 -0.00153 0.00000 0.00000 0.00057 0.00056 -0.00097 D153 -0.00351 0.00001 0.00000 -0.00055 -0.00054 -0.00405 D154 -3.14066 0.00000 0.00000 0.00151 0.00152 -3.13914 D155 3.13045 0.00001 0.00000 -0.00320 -0.00322 3.12723 D156 -0.00670 0.00000 0.00000 -0.00114 -0.00116 -0.00786 D157 3.08595 0.00003 0.00000 0.00863 0.00864 3.09458 D158 -0.07584 0.00004 0.00000 0.00898 0.00898 -0.06686 D159 -0.00316 0.00000 0.00000 -0.00164 -0.00165 -0.00481 D160 3.11824 0.00001 0.00000 -0.00130 -0.00130 3.11694 D161 -3.08152 -0.00003 0.00000 -0.00790 -0.00789 -3.08942 D162 0.08249 -0.00001 0.00000 0.00084 0.00083 0.08332 D163 0.00886 -0.00000 0.00000 0.00221 0.00221 0.01107 D164 -3.11031 0.00001 0.00000 0.01095 0.01093 -3.09938 D165 -0.00376 0.00000 0.00000 0.00012 0.00013 -0.00363 D166 3.13294 0.00000 0.00000 -0.00082 -0.00082 3.13213 D167 -3.12512 -0.00000 0.00000 -0.00023 -0.00023 -3.12535 D168 0.01158 -0.00000 0.00000 -0.00118 -0.00118 0.01041 D169 -0.00765 0.00000 0.00000 -0.00125 -0.00125 -0.00890 D170 -3.13615 0.00001 0.00000 -0.00053 -0.00052 -3.13667 D171 3.11125 -0.00002 0.00000 -0.01018 -0.01019 3.10106 D172 -0.01725 -0.00001 0.00000 -0.00945 -0.00946 -0.02671 D173 0.00502 -0.00001 0.00000 0.00084 0.00084 0.00586 D174 3.13852 -0.00000 0.00000 0.00041 0.00041 3.13893 D175 -3.13167 -0.00001 0.00000 0.00178 0.00179 -3.12988 D176 0.00183 -0.00000 0.00000 0.00136 0.00136 0.00319 D177 0.00067 0.00000 0.00000 -0.00027 -0.00028 0.00040 D178 -3.13282 0.00000 0.00000 0.00016 0.00016 -3.13266 D179 3.12911 -0.00000 0.00000 -0.00101 -0.00101 3.12810 D180 -0.00438 -0.00001 0.00000 -0.00057 -0.00058 -0.00496 D181 -3.10596 0.00001 0.00000 -0.00541 -0.00542 -3.11137 D182 0.01827 -0.00001 0.00000 -0.00678 -0.00678 0.01149 D183 0.02311 0.00001 0.00000 -0.00256 -0.00256 0.02054 D184 -3.13585 -0.00000 0.00000 -0.00392 -0.00392 -3.13978 D185 3.11046 -0.00000 0.00000 0.00448 0.00448 3.11494 D186 -0.02259 -0.00001 0.00000 0.00735 0.00734 -0.01525 D187 -0.01934 -0.00000 0.00000 0.00174 0.00174 -0.01760 D188 3.13079 -0.00001 0.00000 0.00460 0.00460 3.13540 D189 -0.00721 -0.00002 0.00000 0.00183 0.00183 -0.00539 D190 3.13389 -0.00002 0.00000 0.00183 0.00184 3.13572 D191 -3.13170 0.00000 0.00000 0.00315 0.00315 -3.12855 D192 0.00940 0.00000 0.00000 0.00316 0.00316 0.01256 D193 -0.00043 -0.00000 0.00000 -0.00017 -0.00018 -0.00060 D194 -3.13658 -0.00001 0.00000 0.00111 0.00111 -3.13546 D195 3.13270 0.00001 0.00000 -0.00302 -0.00302 3.12968 D196 -0.00345 0.00000 0.00000 -0.00173 -0.00173 -0.00519 D197 -0.01281 0.00001 0.00000 -0.00023 -0.00023 -0.01304 D198 3.13803 0.00001 0.00000 0.00002 0.00003 3.13806 D199 3.12928 0.00001 0.00000 -0.00024 -0.00024 3.12904 D200 -0.00307 0.00001 0.00000 0.00002 0.00002 -0.00305 D201 0.01659 0.00000 0.00000 -0.00059 -0.00059 0.01600 D202 -3.13426 0.00000 0.00000 -0.00085 -0.00085 -3.13510 D203 -3.13047 0.00000 0.00000 -0.00187 -0.00187 -3.13235 D204 0.00187 0.00000 0.00000 -0.00213 -0.00213 -0.00026 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.910701 0.001800 NO RMS Displacement 0.142996 0.001200 NO Predicted change in Energy=-1.220802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.483367 -0.226139 -1.141618 2 6 0 -0.811098 -0.287085 -2.880363 3 1 0 -0.687687 -1.349940 -3.111363 4 1 0 -1.599664 0.085421 -3.541406 5 6 0 0.515024 0.445276 -3.143610 6 1 0 0.613406 0.580294 -4.226662 7 1 0 0.505003 1.454024 -2.712570 8 6 0 1.741008 -0.329802 -2.636867 9 1 0 2.649694 0.005219 -3.145344 10 1 0 1.615650 -1.392462 -2.864884 11 15 0 1.992924 -0.115437 -0.807522 12 46 0 0.037721 -0.052344 0.558215 13 6 0 -2.410997 -1.797391 -1.069610 14 6 0 -3.675135 -1.959844 -1.648306 15 6 0 -1.779412 -2.898849 -0.471012 16 6 0 -4.302326 -3.206335 -1.623152 17 1 0 -4.175958 -1.113567 -2.106837 18 6 0 -2.403973 -4.144049 -0.456409 19 1 0 -0.809426 -2.761562 0.000262 20 6 0 -3.668750 -4.298453 -1.029580 21 1 0 -5.286645 -3.321481 -2.066672 22 1 0 -1.911221 -4.988958 0.014857 23 1 0 -4.160008 -5.266537 -1.007942 24 6 0 -2.734327 1.100012 -1.212857 25 6 0 -2.542881 2.210419 -2.048040 26 6 0 -3.846620 1.071401 -0.357537 27 6 0 -3.452722 3.267191 -2.038030 28 1 0 -1.681986 2.262361 -2.705887 29 6 0 -4.756600 2.125895 -0.357501 30 1 0 -3.992270 0.238624 0.319898 31 6 0 -4.563612 3.225493 -1.194669 32 1 0 -3.292443 4.120978 -2.689446 33 1 0 -5.608258 2.090596 0.314310 34 1 0 -5.271338 4.048945 -1.185861 35 6 0 3.287137 -1.331770 -0.387332 36 6 0 3.297741 -2.614051 -0.953902 37 6 0 4.220330 -1.021590 0.615223 38 6 0 4.235858 -3.561612 -0.544289 39 1 0 2.573982 -2.889094 -1.714322 40 6 0 5.156329 -1.970802 1.019711 41 1 0 4.197124 -0.047815 1.088153 42 6 0 5.169465 -3.241022 0.441215 43 1 0 4.234954 -4.548938 -0.996541 44 1 0 5.871301 -1.718432 1.796772 45 1 0 5.899284 -3.978734 0.761005 46 6 0 2.833832 1.508807 -0.771927 47 6 0 4.077969 1.704195 -1.389114 48 6 0 2.192521 2.590576 -0.155594 49 6 0 4.668028 2.966166 -1.393681 50 1 0 4.590905 0.864111 -1.848732 51 6 0 2.781931 3.855200 -0.167935 52 1 0 1.249389 2.424620 0.354251 53 6 0 4.018133 4.043674 -0.785706 54 1 0 5.635539 3.109584 -1.865399 55 1 0 2.280397 4.687500 0.316117 56 1 0 4.480848 5.026138 -0.788137 57 6 0 -1.595853 0.186510 1.766323 58 6 0 -2.384020 -0.871205 2.227086 59 6 0 -1.939456 1.493031 2.136510 60 6 0 -3.510230 -0.626843 3.023133 61 1 0 -2.143395 -1.894783 1.959531 62 6 0 -3.058970 1.739506 2.932514 63 1 0 -1.337547 2.330011 1.794616 64 6 0 -3.855492 0.679118 3.371601 65 1 0 -4.115380 -1.461760 3.368356 66 1 0 -3.313314 2.760607 3.205011 67 1 0 -4.730995 0.869097 3.986402 68 35 0 1.512129 0.199909 2.570284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138251 0.0693916 0.0637531 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5584.6103375963 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5584.3889934492 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24989 LenP2D= 76199. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.81D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999821 0.017758 -0.001713 0.006262 Ang= 2.17 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36185455 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24989 LenP2D= 76199. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000728618 -0.000385467 -0.000583767 2 6 0.000036673 0.000217405 0.000412684 3 1 -0.000032729 -0.000025870 0.000070776 4 1 0.000041521 -0.000141789 -0.000080591 5 6 0.000217716 0.000268408 -0.000013535 6 1 -0.000074912 -0.000014839 0.000049414 7 1 0.000140934 -0.000329834 0.000051793 8 6 -0.000197811 -0.000318454 0.000206581 9 1 0.000195795 0.000091028 0.000075356 10 1 -0.000175095 -0.000318503 -0.000089876 11 15 -0.000538474 -0.000434000 0.000052782 12 46 0.001833977 0.001503323 0.001443375 13 6 -0.000353943 -0.001272612 0.000044049 14 6 0.000616672 0.000329848 0.000558564 15 6 0.000291192 0.000785839 -0.000218420 16 6 -0.000146125 0.000573625 -0.000243716 17 1 -0.000101089 0.000144150 -0.000207942 18 6 0.000543589 -0.000297943 0.000184602 19 1 -0.000043267 -0.000077206 0.000176417 20 6 -0.000679268 -0.000432164 -0.000129525 21 1 0.000063338 -0.000073660 0.000053221 22 1 0.000008220 0.000020540 -0.000038961 23 1 0.000026127 0.000053930 0.000013296 24 6 0.000464707 0.000435366 -0.000047110 25 6 0.000173954 -0.000169764 0.000111782 26 6 -0.000173920 -0.000020558 -0.000090249 27 6 0.000053137 0.000099643 -0.000071846 28 1 -0.000147993 0.000076689 -0.000052412 29 6 0.000070247 -0.000031400 0.000020537 30 1 0.000010720 -0.000106579 0.000110007 31 6 -0.000027107 0.000069601 0.000089700 32 1 -0.000010683 -0.000006630 -0.000006394 33 1 0.000001034 0.000044661 -0.000028011 34 1 -0.000008169 -0.000012800 0.000027597 35 6 -0.000577773 -0.000337431 -0.000486727 36 6 0.000072238 0.000095209 0.000290490 37 6 0.000054175 0.000096928 0.000218608 38 6 0.000113123 0.000220334 0.000090050 39 1 0.000251245 0.000186034 -0.000072731 40 6 -0.000080849 -0.000160440 0.000064725 41 1 -0.000026085 0.000196150 0.000011325 42 6 -0.000129598 0.000064692 -0.000130527 43 1 -0.000022804 -0.000016996 -0.000026131 44 1 0.000018654 0.000004440 0.000013557 45 1 0.000030307 0.000023769 0.000023040 46 6 0.000515737 -0.000045665 -0.000527697 47 6 0.000047354 -0.000078947 0.000069423 48 6 -0.000067001 -0.000100218 0.000028309 49 6 -0.000134704 -0.000156630 0.000095056 50 1 -0.000235410 0.000101955 -0.000068240 51 6 -0.000139965 0.000086420 0.000058020 52 1 -0.000270162 0.000332499 -0.000173142 53 6 -0.000004900 0.000082688 -0.000098841 54 1 -0.000014119 0.000021602 0.000068319 55 1 -0.000004010 -0.000001830 -0.000033068 56 1 0.000010188 0.000020100 -0.000001384 57 6 -0.001084970 0.000419773 -0.001107724 58 6 0.000503170 -0.000536744 0.000010664 59 6 0.000165261 -0.000103463 -0.000007571 60 6 -0.000222949 -0.000030609 0.000370808 61 1 -0.000126747 0.000121010 -0.000160272 62 6 0.000272123 -0.000196697 0.000108818 63 1 -0.000031323 -0.000132330 -0.000126584 64 6 -0.000104014 0.000078834 -0.000162748 65 1 -0.000022981 0.000131186 0.000017118 66 1 -0.000073116 0.000027697 -0.000014189 67 1 -0.000049846 0.000000530 0.000051422 68 35 0.000019408 -0.000657834 -0.000242356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833977 RMS 0.000327350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503031 RMS 0.000220855 Search for a local minimum. Step number 55 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 54 55 ITU= 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00032 0.00119 0.00225 0.00240 Eigenvalues --- 0.00434 0.00574 0.00733 0.01020 0.01298 Eigenvalues --- 0.01433 0.01635 0.01677 0.01812 0.01852 Eigenvalues --- 0.01916 0.01948 0.02030 0.02053 0.02059 Eigenvalues --- 0.02071 0.02075 0.02084 0.02089 0.02100 Eigenvalues --- 0.02104 0.02113 0.02118 0.02122 0.02126 Eigenvalues --- 0.02128 0.02132 0.02134 0.02136 0.02137 Eigenvalues --- 0.02141 0.02142 0.02144 0.02147 0.02149 Eigenvalues --- 0.02152 0.02154 0.02160 0.02164 0.02171 Eigenvalues --- 0.02177 0.02184 0.02191 0.02198 0.02214 Eigenvalues --- 0.02232 0.02277 0.02318 0.02365 0.02636 Eigenvalues --- 0.02756 0.03090 0.03263 0.04012 0.04350 Eigenvalues --- 0.04636 0.04787 0.05176 0.05820 0.06468 Eigenvalues --- 0.07131 0.07534 0.07993 0.08448 0.08537 Eigenvalues --- 0.08696 0.09108 0.09971 0.10340 0.11446 Eigenvalues --- 0.12233 0.12529 0.14065 0.14512 0.14778 Eigenvalues --- 0.15531 0.15738 0.15939 0.15965 0.15981 Eigenvalues --- 0.15995 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16015 0.16017 0.16030 0.16034 0.16071 Eigenvalues --- 0.16088 0.16147 0.16201 0.16282 0.16492 Eigenvalues --- 0.16862 0.17839 0.18271 0.20707 0.21385 Eigenvalues --- 0.21856 0.21894 0.21950 0.21995 0.22006 Eigenvalues --- 0.22020 0.22028 0.22040 0.22071 0.22083 Eigenvalues --- 0.22473 0.22621 0.23068 0.23407 0.23480 Eigenvalues --- 0.23632 0.23803 0.23955 0.24423 0.24796 Eigenvalues --- 0.25591 0.25923 0.26524 0.27861 0.28924 Eigenvalues --- 0.33714 0.33837 0.33998 0.34134 0.34256 Eigenvalues --- 0.34555 0.34649 0.34853 0.35011 0.35044 Eigenvalues --- 0.35065 0.35092 0.35098 0.35127 0.35187 Eigenvalues --- 0.35200 0.35248 0.35266 0.35270 0.35279 Eigenvalues --- 0.35291 0.35393 0.35452 0.35468 0.35484 Eigenvalues --- 0.35553 0.35846 0.35954 0.36104 0.36319 Eigenvalues --- 0.36523 0.39179 0.39768 0.41084 0.41497 Eigenvalues --- 0.41731 0.41826 0.41899 0.41943 0.42082 Eigenvalues --- 0.42428 0.42966 0.43484 0.45002 0.45195 Eigenvalues --- 0.45277 0.45463 0.45634 0.45655 0.45742 Eigenvalues --- 0.45779 0.45946 0.46147 0.46255 0.46281 Eigenvalues --- 0.46316 0.46403 0.46562 0.46627 0.46806 Eigenvalues --- 0.46931 0.50087 0.52679 RFO step: Lambda=-1.70598242D-04 EMin= 5.98474962D-06 Quartic linear search produced a step of -0.15735. Iteration 1 RMS(Cart)= 0.14559595 RMS(Int)= 0.00285727 Iteration 2 RMS(Cart)= 0.00920507 RMS(Int)= 0.00024715 Iteration 3 RMS(Cart)= 0.00003071 RMS(Int)= 0.00024640 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52468 0.00015 0.00005 -0.00034 -0.00022 3.52446 R2 4.32303 0.00002 -0.00029 -0.00900 -0.00905 4.31398 R3 3.45076 0.00039 0.00026 0.00116 0.00142 3.45218 R4 3.44773 0.00047 0.00047 0.00203 0.00250 3.45023 R5 2.06858 0.00007 0.00002 0.00040 0.00042 2.06900 R6 2.06800 -0.00009 0.00000 -0.00038 -0.00038 2.06762 R7 2.90567 -0.00030 -0.00014 0.00044 -0.00009 2.90557 R8 2.07088 0.00004 0.00000 0.00045 0.00045 2.07133 R9 2.07308 -0.00024 -0.00013 0.00102 0.00088 2.07397 R10 2.90340 0.00007 0.00015 0.00017 0.00044 2.90384 R11 2.06707 -0.00011 0.00006 -0.00116 -0.00110 2.06597 R12 2.06746 0.00012 0.00006 -0.00112 -0.00106 2.06640 R13 3.51302 0.00004 0.00001 0.00166 0.00149 3.51451 R14 4.50851 0.00084 0.00266 -0.01015 -0.00746 4.50105 R15 3.44895 -0.00010 0.00045 -0.00272 -0.00227 3.44668 R16 3.45699 0.00063 0.00060 0.00002 0.00063 3.45762 R17 3.86593 0.00006 -0.00033 0.00142 0.00109 3.86702 R18 4.73788 0.00042 0.00022 -0.00059 -0.00037 4.73751 R19 2.64516 0.00039 0.00024 0.00146 0.00171 2.64687 R20 2.65265 -0.00053 -0.00040 -0.00272 -0.00311 2.64953 R21 2.63733 -0.00030 -0.00020 -0.00113 -0.00133 2.63600 R22 2.05038 0.00011 0.00000 0.00003 0.00003 2.05042 R23 2.63264 0.00025 0.00022 0.00137 0.00159 2.63422 R24 2.05435 -0.00001 -0.00001 -0.00020 -0.00021 2.05414 R25 2.63647 0.00044 0.00023 0.00147 0.00170 2.63816 R26 2.05177 0.00006 0.00002 0.00013 0.00015 2.05192 R27 2.64023 -0.00046 -0.00024 -0.00113 -0.00138 2.63885 R28 2.05170 -0.00002 -0.00001 0.00007 0.00006 2.05175 R29 2.05189 -0.00002 -0.00000 -0.00013 -0.00014 2.05175 R30 2.65046 -0.00003 -0.00007 -0.00101 -0.00108 2.64938 R31 2.65208 -0.00009 0.00002 0.00031 0.00034 2.65242 R32 2.63525 0.00006 0.00005 0.00042 0.00047 2.63573 R33 2.04981 0.00011 0.00001 0.00056 0.00058 2.05039 R34 2.63210 0.00008 0.00000 -0.00028 -0.00028 2.63182 R35 2.04724 0.00010 0.00006 0.00080 0.00086 2.04810 R36 2.63688 -0.00006 -0.00004 -0.00057 -0.00061 2.63627 R37 2.05188 -0.00001 0.00000 0.00008 0.00008 2.05196 R38 2.63697 0.00007 0.00006 0.00070 0.00076 2.63773 R39 2.05094 0.00000 0.00000 -0.00008 -0.00008 2.05086 R40 2.05192 -0.00003 -0.00001 -0.00015 -0.00016 2.05176 R41 2.64923 -0.00015 0.00003 0.00007 0.00011 2.64934 R42 2.65382 -0.00028 0.00017 -0.00108 -0.00090 2.65292 R43 2.63596 -0.00017 0.00011 -0.00151 -0.00140 2.63456 R44 2.05078 0.00017 -0.00014 0.00164 0.00151 2.05229 R45 2.63257 0.00010 -0.00007 0.00121 0.00115 2.63371 R46 2.04618 0.00010 0.00003 0.00119 0.00122 2.04740 R47 2.63589 0.00019 -0.00007 0.00138 0.00131 2.63720 R48 2.05220 -0.00002 -0.00001 -0.00012 -0.00013 2.05207 R49 2.63770 0.00000 0.00006 -0.00133 -0.00128 2.63642 R50 2.05164 -0.00002 -0.00000 -0.00004 -0.00004 2.05159 R51 2.05200 -0.00003 -0.00000 -0.00031 -0.00031 2.05169 R52 2.65032 0.00038 -0.00002 0.00114 0.00112 2.65143 R53 2.64654 0.00025 0.00007 -0.00148 -0.00141 2.64513 R54 2.63260 -0.00007 0.00003 -0.00028 -0.00024 2.63236 R55 2.05285 -0.00002 -0.00008 0.00077 0.00069 2.05354 R56 2.63671 0.00023 0.00004 0.00079 0.00083 2.63754 R57 2.05014 -0.00027 0.00015 -0.00201 -0.00186 2.04828 R58 2.64090 -0.00004 -0.00003 0.00010 0.00007 2.64097 R59 2.05204 0.00004 0.00002 0.00009 0.00011 2.05215 R60 2.63572 -0.00008 -0.00000 -0.00036 -0.00036 2.63535 R61 2.05152 0.00003 0.00002 0.00002 0.00004 2.05156 R62 2.05220 0.00001 -0.00001 0.00005 0.00004 2.05224 R63 2.64040 0.00034 0.00015 0.00184 0.00199 2.64238 R64 2.64703 -0.00010 -0.00018 0.00005 -0.00013 2.64690 R65 2.64680 -0.00045 -0.00020 -0.00175 -0.00196 2.64484 R66 2.05033 -0.00018 -0.00014 -0.00109 -0.00123 2.04910 R67 2.63729 0.00006 0.00005 -0.00020 -0.00015 2.63714 R68 2.05252 -0.00007 -0.00006 0.00004 -0.00001 2.05251 R69 2.63627 0.00001 0.00006 0.00037 0.00043 2.63670 R70 2.05492 -0.00011 -0.00005 -0.00027 -0.00031 2.05461 R71 2.63999 -0.00015 -0.00011 -0.00069 -0.00080 2.63919 R72 2.05415 0.00002 0.00000 0.00011 0.00011 2.05427 R73 2.05327 -0.00007 -0.00004 -0.00026 -0.00030 2.05297 A1 2.04374 0.00011 0.00045 -0.01101 -0.01056 2.03317 A2 1.76373 -0.00024 -0.00082 -0.00112 -0.00221 1.76152 A3 1.80748 -0.00014 -0.00003 -0.00162 -0.00139 1.80609 A4 1.95394 0.00018 0.00185 0.00082 0.00266 1.95660 A5 2.01495 0.00029 -0.00075 0.01903 0.01828 2.03323 A6 1.85321 -0.00032 -0.00092 -0.00883 -0.00979 1.84342 A7 1.84324 0.00001 -0.00005 0.00081 0.00079 1.84403 A8 1.86739 -0.00005 -0.00029 0.00032 0.00024 1.86763 A9 2.04305 -0.00003 0.00002 -0.00204 -0.00237 2.04067 A10 1.85905 -0.00001 0.00009 -0.00148 -0.00144 1.85761 A11 1.90615 0.00003 0.00009 0.00011 0.00026 1.90641 A12 1.93470 0.00005 0.00013 0.00219 0.00245 1.93716 A13 1.88107 -0.00006 0.00002 0.00275 0.00288 1.88394 A14 1.94209 -0.00012 0.00004 0.00005 -0.00008 1.94201 A15 1.97300 0.00022 0.00032 -0.00427 -0.00384 1.96917 A16 1.85027 0.00011 0.00004 0.00026 0.00031 1.85058 A17 1.89282 -0.00004 -0.00026 -0.00035 -0.00054 1.89227 A18 1.91939 -0.00012 -0.00019 0.00185 0.00154 1.92093 A19 1.93377 -0.00016 -0.00020 -0.00087 -0.00103 1.93273 A20 1.90692 0.00020 -0.00026 -0.00161 -0.00121 1.90570 A21 1.95467 0.00008 0.00034 -0.00020 -0.00109 1.95358 A22 1.87108 0.00001 0.00052 -0.00172 -0.00139 1.86970 A23 1.88551 0.00008 0.00024 -0.00355 -0.00278 1.88273 A24 1.90988 -0.00021 -0.00064 0.00802 0.00760 1.91748 A25 2.04351 -0.00014 -0.00141 0.01255 0.01054 2.05405 A26 1.81914 -0.00063 -0.00098 0.00377 0.00331 1.82245 A27 1.75567 0.00029 -0.00074 -0.00322 -0.00436 1.75131 A28 2.05665 0.00067 0.00750 -0.04510 -0.03767 2.01898 A29 1.91994 0.00019 -0.00387 0.02601 0.02248 1.94242 A30 1.83514 -0.00046 -0.00185 0.01192 0.01013 1.84527 A31 1.68861 -0.00005 0.00021 0.00174 0.00083 1.68945 A32 1.48743 0.00019 0.00076 -0.00259 -0.00174 1.48568 A33 3.04131 -0.00022 -0.00146 0.01290 0.01015 3.05146 A34 3.04709 -0.00035 -0.00379 0.02074 0.01657 3.06365 A35 1.55092 0.00026 0.00119 -0.00951 -0.00864 1.54228 A36 1.55471 -0.00041 -0.00224 0.01278 0.01132 1.56604 A37 2.14401 -0.00091 -0.00094 -0.01082 -0.01177 2.13224 A38 2.05265 0.00070 0.00073 0.00989 0.01061 2.06327 A39 2.08469 0.00020 0.00016 0.00051 0.00067 2.08536 A40 2.09678 -0.00023 -0.00014 0.00054 0.00041 2.09719 A41 2.09561 -0.00011 -0.00021 -0.00123 -0.00144 2.09417 A42 2.09071 0.00034 0.00034 0.00067 0.00100 2.09172 A43 2.09914 0.00002 -0.00002 -0.00073 -0.00075 2.09839 A44 2.07971 0.00012 0.00012 0.00190 0.00200 2.08171 A45 2.10406 -0.00014 -0.00008 -0.00101 -0.00110 2.10295 A46 2.09755 -0.00001 -0.00002 -0.00102 -0.00105 2.09651 A47 2.08837 0.00010 0.00019 0.00058 0.00077 2.08914 A48 2.09726 -0.00009 -0.00017 0.00044 0.00028 2.09753 A49 2.09476 -0.00009 -0.00007 0.00065 0.00058 2.09534 A50 2.09054 0.00003 -0.00002 -0.00083 -0.00086 2.08968 A51 2.09777 0.00007 0.00009 0.00022 0.00032 2.09809 A52 2.09339 0.00011 0.00009 0.00008 0.00017 2.09356 A53 2.09548 -0.00011 -0.00015 0.00036 0.00021 2.09569 A54 2.09431 0.00000 0.00006 -0.00044 -0.00038 2.09393 A55 2.10032 0.00011 0.00029 0.00206 0.00233 2.10265 A56 2.09996 -0.00016 -0.00037 -0.00129 -0.00168 2.09828 A57 2.07972 0.00006 0.00008 0.00004 0.00011 2.07982 A58 2.10206 0.00000 -0.00003 0.00029 0.00026 2.10232 A59 2.10294 0.00005 0.00006 -0.00064 -0.00058 2.10235 A60 2.07817 -0.00006 -0.00003 0.00034 0.00031 2.07848 A61 2.09714 -0.00004 -0.00005 -0.00011 -0.00015 2.09699 A62 2.09824 -0.00006 -0.00004 0.00016 0.00011 2.09836 A63 2.08762 0.00010 0.00010 -0.00001 0.00008 2.08770 A64 2.09568 -0.00004 -0.00002 -0.00019 -0.00021 2.09548 A65 2.08893 0.00001 -0.00000 -0.00034 -0.00034 2.08859 A66 2.09857 0.00002 0.00002 0.00052 0.00055 2.09912 A67 2.10158 -0.00002 -0.00003 -0.00005 -0.00008 2.10150 A68 2.08067 0.00006 0.00008 0.00016 0.00024 2.08091 A69 2.10078 -0.00004 -0.00005 -0.00009 -0.00014 2.10064 A70 2.09007 0.00003 0.00004 -0.00001 0.00003 2.09010 A71 2.09571 -0.00002 -0.00000 0.00010 0.00009 2.09581 A72 2.09738 -0.00001 -0.00004 -0.00009 -0.00013 2.09725 A73 2.11987 -0.00108 0.00126 -0.00657 -0.00541 2.11446 A74 2.08102 0.00071 -0.00090 0.00427 0.00326 2.08428 A75 2.07775 0.00038 0.00006 -0.00071 -0.00070 2.07704 A76 2.10337 -0.00015 -0.00009 0.00043 0.00036 2.10372 A77 2.10593 -0.00019 0.00010 0.00013 0.00022 2.10615 A78 2.07388 0.00034 -0.00000 -0.00058 -0.00060 2.07328 A79 2.09816 -0.00018 -0.00006 0.00060 0.00057 2.09873 A80 2.09001 -0.00002 -0.00017 0.00106 0.00088 2.09089 A81 2.09480 0.00020 0.00023 -0.00174 -0.00153 2.09327 A82 2.09611 -0.00005 0.00005 0.00024 0.00029 2.09640 A83 2.08834 0.00006 -0.00004 0.00029 0.00025 2.08859 A84 2.09873 -0.00001 -0.00001 -0.00053 -0.00054 2.09819 A85 2.10139 -0.00007 0.00003 -0.00027 -0.00024 2.10116 A86 2.08506 0.00003 -0.00007 -0.00057 -0.00064 2.08443 A87 2.09668 0.00004 0.00004 0.00083 0.00087 2.09755 A88 2.08941 0.00008 0.00001 -0.00047 -0.00046 2.08895 A89 2.09645 -0.00007 -0.00004 -0.00007 -0.00010 2.09635 A90 2.09730 -0.00001 0.00003 0.00051 0.00054 2.09784 A91 2.12105 -0.00108 -0.00018 -0.00745 -0.00763 2.11343 A92 2.07588 0.00150 0.00029 0.00676 0.00705 2.08293 A93 2.08549 -0.00042 -0.00018 0.00055 0.00038 2.08587 A94 2.09830 0.00032 0.00005 0.00087 0.00092 2.09921 A95 2.09130 0.00010 -0.00010 -0.00059 -0.00070 2.09060 A96 2.09342 -0.00043 0.00005 -0.00035 -0.00030 2.09312 A97 2.09758 0.00001 0.00014 -0.00156 -0.00143 2.09616 A98 2.07916 0.00037 0.00038 0.00127 0.00165 2.08081 A99 2.10602 -0.00039 -0.00048 0.00025 -0.00023 2.10579 A100 2.09445 -0.00002 0.00011 -0.00141 -0.00130 2.09315 A101 2.09260 -0.00002 -0.00010 0.00088 0.00078 2.09338 A102 2.09612 0.00004 -0.00002 0.00053 0.00052 2.09664 A103 2.09532 0.00020 -0.00000 0.00123 0.00122 2.09654 A104 2.08952 -0.00010 0.00002 -0.00038 -0.00036 2.08915 A105 2.09827 -0.00010 -0.00002 -0.00084 -0.00086 2.09741 A106 2.09517 -0.00010 -0.00012 0.00029 0.00017 2.09534 A107 2.09256 0.00007 0.00012 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-0.00496 -0.00001 0.00009 -0.00187 -0.00178 -0.00673 D181 -3.11137 0.00007 0.00085 0.01070 0.01150 -3.09987 D182 0.01149 0.00005 0.00107 0.01386 0.01488 0.02637 D183 0.02054 0.00007 0.00040 0.00265 0.00306 0.02361 D184 -3.13978 0.00005 0.00062 0.00581 0.00644 -3.13333 D185 3.11494 -0.00004 -0.00070 -0.00747 -0.00822 3.10672 D186 -0.01525 -0.00010 -0.00116 -0.00995 -0.01114 -0.02639 D187 -0.01760 -0.00004 -0.00027 0.00017 -0.00011 -0.01770 D188 3.13540 -0.00010 -0.00072 -0.00232 -0.00303 3.13236 D189 -0.00539 -0.00007 -0.00029 -0.00307 -0.00336 -0.00875 D190 3.13572 -0.00006 -0.00029 -0.00049 -0.00078 3.13495 D191 -3.12855 -0.00005 -0.00050 -0.00615 -0.00666 -3.13522 D192 0.01256 -0.00003 -0.00050 -0.00357 -0.00408 0.00848 D193 -0.00060 -0.00000 0.00003 -0.00260 -0.00258 -0.00318 D194 -3.13546 -0.00003 -0.00017 -0.00128 -0.00146 -3.13692 D195 3.12968 0.00006 0.00048 -0.00014 0.00032 3.13000 D196 -0.00519 0.00004 0.00027 0.00118 0.00144 -0.00374 D197 -0.01304 0.00003 0.00004 0.00058 0.00062 -0.01242 D198 3.13806 0.00003 -0.00000 -0.00051 -0.00051 3.13754 D199 3.12904 0.00002 0.00004 -0.00201 -0.00198 3.12706 D200 -0.00305 0.00001 -0.00000 -0.00311 -0.00311 -0.00616 D201 0.01600 0.00001 0.00009 0.00222 0.00232 0.01831 D202 -3.13510 0.00001 0.00013 0.00331 0.00345 -3.13166 D203 -3.13235 0.00003 0.00030 0.00090 0.00119 -3.13115 D204 -0.00026 0.00004 0.00034 0.00199 0.00232 0.00206 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.846649 0.001800 NO RMS Displacement 0.152259 0.001200 NO Predicted change in Energy=-3.788454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.489940 -0.241466 -1.108869 2 6 0 -0.824433 -0.369499 -2.846443 3 1 0 -0.665171 -1.438101 -3.023823 4 1 0 -1.628680 -0.060293 -3.520772 5 6 0 0.474793 0.393750 -3.152320 6 1 0 0.550892 0.508641 -4.239721 7 1 0 0.445087 1.410991 -2.741425 8 6 0 1.729002 -0.340136 -2.652673 9 1 0 2.622291 0.027277 -3.164793 10 1 0 1.639223 -1.404740 -2.885661 11 15 0 1.984917 -0.112713 -0.824658 12 46 0 0.048168 0.058306 0.551198 13 6 0 -2.365410 -1.837426 -0.954863 14 6 0 -3.608326 -2.067440 -1.558271 15 6 0 -1.720996 -2.884716 -0.281275 16 6 0 -4.200909 -3.328033 -1.483928 17 1 0 -4.119106 -1.260135 -2.072724 18 6 0 -2.313034 -4.144889 -0.213382 19 1 0 -0.764152 -2.698242 0.199614 20 6 0 -3.554591 -4.367486 -0.812525 21 1 0 -5.167726 -3.496249 -1.948682 22 1 0 -1.810574 -4.947966 0.317118 23 1 0 -4.018208 -5.347397 -0.751986 24 6 0 -2.797577 1.025312 -1.246169 25 6 0 -2.670529 2.082339 -2.158382 26 6 0 -3.898524 1.001471 -0.375861 27 6 0 -3.633887 3.089535 -2.211962 28 1 0 -1.817467 2.132234 -2.827007 29 6 0 -4.861828 2.005311 -0.438859 30 1 0 -3.995430 0.211564 0.359863 31 6 0 -4.733925 3.050718 -1.354884 32 1 0 -3.523514 3.901468 -2.924462 33 1 0 -5.704801 1.974411 0.243964 34 1 0 -5.483846 3.834785 -1.396094 35 6 0 3.167643 -1.422923 -0.365165 36 6 0 3.003184 -2.739620 -0.817699 37 6 0 4.168138 -1.148089 0.580520 38 6 0 3.841941 -3.755419 -0.361312 39 1 0 2.215763 -2.988803 -1.522910 40 6 0 5.004326 -2.166643 1.034104 41 1 0 4.273872 -0.145155 0.976477 42 6 0 4.848223 -3.470392 0.562650 43 1 0 3.706884 -4.768932 -0.727022 44 1 0 5.773480 -1.939270 1.765781 45 1 0 5.499857 -4.261946 0.919837 46 6 0 2.943936 1.445497 -0.818570 47 6 0 4.180623 1.537696 -1.474873 48 6 0 2.407393 2.578723 -0.196320 49 6 0 4.865368 2.750074 -1.515683 50 1 0 4.615465 0.653754 -1.933615 51 6 0 3.091722 3.794190 -0.245206 52 1 0 1.472787 2.492155 0.345774 53 6 0 4.317587 3.881166 -0.904384 54 1 0 5.826260 2.813237 -2.017664 55 1 0 2.671515 4.668066 0.243037 56 1 0 4.852054 4.826014 -0.936034 57 6 0 -1.574589 0.356635 1.761639 58 6 0 -2.328857 -0.687853 2.305090 59 6 0 -1.957027 1.675160 2.039384 60 6 0 -3.458868 -0.420443 3.086383 61 1 0 -2.054360 -1.719534 2.115161 62 6 0 -3.079116 1.945272 2.823866 63 1 0 -1.381054 2.502537 1.635150 64 6 0 -3.842064 0.896577 3.342163 65 1 0 -4.037266 -1.244987 3.495891 66 1 0 -3.361974 2.975566 3.024382 67 1 0 -4.721458 1.103484 3.945563 68 35 0 1.563789 0.404733 2.517881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138354 0.0695670 0.0635723 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5585.1098187161 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5584.8885194754 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24987 LenP2D= 76175. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999639 0.025785 -0.002143 0.007299 Ang= 3.08 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36181480 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24987 LenP2D= 76175. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000664342 -0.000191878 0.000012823 2 6 0.000218975 0.000151066 0.000599148 3 1 0.000032651 -0.000003584 -0.000110246 4 1 0.000017902 -0.000056671 -0.000074216 5 6 -0.000051096 0.000549194 0.000250797 6 1 0.000003300 -0.000062769 -0.000016031 7 1 0.000120089 -0.000528788 0.000102063 8 6 0.000824922 0.000181569 0.000411334 9 1 0.000159137 0.000070896 0.000119772 10 1 -0.000323952 -0.000993808 -0.000114010 11 15 -0.000676142 0.000059563 -0.000181704 12 46 0.002312480 0.001910415 0.000759077 13 6 0.000396978 -0.000211952 0.000299436 14 6 0.000563410 0.000069977 0.000209569 15 6 -0.000158648 0.000088976 0.000051275 16 6 -0.000214742 0.000018705 -0.000250613 17 1 -0.000185119 0.000100639 -0.000028751 18 6 0.000026355 -0.000206729 0.000087699 19 1 -0.000019432 -0.000001147 -0.000103688 20 6 -0.000290123 -0.000014886 -0.000117786 21 1 0.000017325 -0.000112986 0.000020700 22 1 0.000025727 0.000033864 0.000003965 23 1 0.000121896 0.000037867 0.000021518 24 6 0.000420764 0.000187151 -0.000184029 25 6 -0.000179495 -0.000011990 0.000097930 26 6 -0.000071669 -0.000215035 0.000009106 27 6 -0.000064459 0.000152660 0.000047513 28 1 0.000106024 0.000146255 -0.000037544 29 6 -0.000020902 0.000174531 0.000041170 30 1 -0.000043439 0.000167637 0.000202523 31 6 0.000019259 -0.000160239 0.000040692 32 1 -0.000005851 -0.000027453 -0.000095611 33 1 0.000028792 0.000042858 -0.000041749 34 1 0.000034285 0.000029479 0.000002432 35 6 -0.001335373 -0.000898320 -0.001671957 36 6 0.000435032 0.000536954 0.000761196 37 6 -0.000031496 0.000005263 0.000015422 38 6 -0.000194111 -0.000003245 0.000066308 39 1 0.000286888 0.000479803 -0.000235685 40 6 -0.000096893 0.000250775 -0.000058390 41 1 -0.000070482 0.000155008 0.000515467 42 6 0.000171975 0.000048961 0.000086905 43 1 0.000025673 -0.000048048 0.000002791 44 1 0.000011045 -0.000093007 0.000023901 45 1 -0.000041425 -0.000033932 0.000045516 46 6 -0.000028818 -0.000351511 0.000020821 47 6 -0.000138193 -0.000402900 -0.000125526 48 6 -0.000041897 0.000448451 0.000019442 49 6 -0.000097609 -0.000210344 0.000092304 50 1 -0.000190395 0.000430061 -0.000041895 51 6 -0.000131917 0.000048054 0.000097498 52 1 -0.000176142 0.000252722 -0.000263952 53 6 -0.000067788 0.000083952 -0.000164650 54 1 0.000041121 -0.000005645 0.000066728 55 1 0.000073001 -0.000010391 0.000028081 56 1 -0.000013877 -0.000002473 -0.000007533 57 6 -0.000344286 -0.000471156 -0.000981089 58 6 -0.000247780 0.000077586 -0.000011660 59 6 -0.000838933 -0.000090826 0.000271330 60 6 0.000086081 -0.000202304 -0.000251840 61 1 -0.000064711 -0.000062329 0.000293069 62 6 0.000334554 -0.000187743 -0.000105098 63 1 0.000004760 0.000042149 0.000022213 64 6 -0.000003039 0.000020343 0.000028194 65 1 0.000022038 0.000022072 0.000129677 66 1 -0.000049061 0.000007041 0.000037664 67 1 -0.000030099 0.000025102 -0.000088807 68 35 0.000261296 -0.001233516 -0.000651004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312480 RMS 0.000371824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002736510 RMS 0.000331579 Search for a local minimum. Step number 56 out of a maximum of 408 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 55 56 DE= 3.97D-05 DEPred=-3.79D-05 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.94D-01 DXMaxT set to 1.01D-01 ITU= -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00056 0.00132 0.00215 0.00255 Eigenvalues --- 0.00402 0.00577 0.00737 0.00982 0.01319 Eigenvalues --- 0.01449 0.01587 0.01672 0.01698 0.01837 Eigenvalues --- 0.01924 0.01966 0.02031 0.02056 0.02059 Eigenvalues --- 0.02064 0.02076 0.02088 0.02091 0.02100 Eigenvalues --- 0.02107 0.02113 0.02118 0.02122 0.02126 Eigenvalues --- 0.02129 0.02133 0.02135 0.02136 0.02141 Eigenvalues --- 0.02142 0.02143 0.02145 0.02146 0.02149 Eigenvalues --- 0.02153 0.02155 0.02161 0.02164 0.02172 Eigenvalues --- 0.02177 0.02187 0.02193 0.02198 0.02215 Eigenvalues --- 0.02234 0.02274 0.02368 0.02392 0.02675 Eigenvalues --- 0.02823 0.03055 0.03480 0.03903 0.04371 Eigenvalues --- 0.04644 0.04804 0.05172 0.05767 0.06373 Eigenvalues --- 0.07062 0.07757 0.07789 0.08340 0.08491 Eigenvalues --- 0.08838 0.09108 0.09647 0.10265 0.11427 Eigenvalues --- 0.12236 0.12354 0.13735 0.14509 0.15130 Eigenvalues --- 0.15643 0.15725 0.15918 0.15951 0.15974 Eigenvalues --- 0.15989 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16010 0.16016 0.16025 0.16032 0.16055 Eigenvalues --- 0.16089 0.16139 0.16245 0.16273 0.16724 Eigenvalues --- 0.16876 0.17565 0.17876 0.20783 0.21429 Eigenvalues --- 0.21835 0.21896 0.21983 0.21996 0.22003 Eigenvalues --- 0.22009 0.22028 0.22063 0.22073 0.22089 Eigenvalues --- 0.22371 0.22515 0.23252 0.23327 0.23465 Eigenvalues --- 0.23641 0.23772 0.23837 0.24349 0.24847 Eigenvalues --- 0.25644 0.25792 0.27002 0.28000 0.28838 Eigenvalues --- 0.33143 0.33714 0.33976 0.34068 0.34204 Eigenvalues --- 0.34279 0.34564 0.34695 0.34854 0.35023 Eigenvalues --- 0.35044 0.35072 0.35095 0.35126 0.35186 Eigenvalues --- 0.35194 0.35245 0.35266 0.35269 0.35279 Eigenvalues --- 0.35288 0.35383 0.35444 0.35468 0.35482 Eigenvalues --- 0.35536 0.35848 0.36003 0.36102 0.36273 Eigenvalues --- 0.36437 0.38261 0.39663 0.41074 0.41514 Eigenvalues --- 0.41697 0.41808 0.41875 0.41964 0.42055 Eigenvalues --- 0.42291 0.42780 0.43046 0.44874 0.45130 Eigenvalues --- 0.45222 0.45377 0.45503 0.45634 0.45738 Eigenvalues --- 0.45783 0.46020 0.46132 0.46255 0.46280 Eigenvalues --- 0.46314 0.46398 0.46534 0.46615 0.46786 Eigenvalues --- 0.46948 0.47608 0.52259 Eigenvalue 1 is 3.45D-05 Eigenvector: D12 D18 D15 D50 D53 1 -0.53578 -0.53263 -0.52111 0.10205 0.10105 D56 D64 D61 D51 D54 1 0.09975 -0.09786 -0.09175 0.08781 0.08680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 RFO step: Lambda=-3.58285253D-04. DidBck=T Rises=T En-DIIS coefs: 0.43334 0.56666 Iteration 1 RMS(Cart)= 0.16249727 RMS(Int)= 0.00304109 Iteration 2 RMS(Cart)= 0.00731951 RMS(Int)= 0.00006417 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00006376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52446 -0.00005 0.00013 -0.00080 -0.00064 3.52382 R2 4.31398 0.00068 0.00513 -0.00154 0.00353 4.31752 R3 3.45218 0.00038 -0.00080 0.00577 0.00496 3.45714 R4 3.45023 0.00043 -0.00142 0.00609 0.00467 3.45490 R5 2.06900 -0.00008 -0.00024 0.00039 0.00016 2.06916 R6 2.06762 -0.00005 0.00021 -0.00004 0.00017 2.06780 R7 2.90557 -0.00043 0.00005 -0.00250 -0.00239 2.90318 R8 2.07133 -0.00005 -0.00025 0.00024 -0.00002 2.07131 R9 2.07397 -0.00037 -0.00050 -0.00139 -0.00190 2.07207 R10 2.90384 -0.00009 -0.00025 0.00182 0.00167 2.90551 R11 2.06597 -0.00007 0.00062 -0.00068 -0.00006 2.06591 R12 2.06640 0.00051 0.00060 0.00086 0.00146 2.06786 R13 3.51451 0.00055 -0.00084 0.00305 0.00221 3.51672 R14 4.50105 0.00153 0.00423 0.01647 0.02061 4.52166 R15 3.44668 0.00006 0.00129 0.00155 0.00284 3.44952 R16 3.45762 0.00079 -0.00035 0.00681 0.00645 3.46407 R17 3.86702 -0.00033 -0.00062 -0.00367 -0.00429 3.86274 R18 4.73751 0.00076 0.00021 0.00574 0.00594 4.74345 R19 2.64687 0.00013 -0.00097 0.00159 0.00063 2.64749 R20 2.64953 0.00010 0.00176 -0.00481 -0.00305 2.64649 R21 2.63600 -0.00008 0.00075 -0.00170 -0.00095 2.63505 R22 2.05042 0.00002 -0.00002 -0.00040 -0.00042 2.04999 R23 2.63422 -0.00000 -0.00090 0.00197 0.00107 2.63529 R24 2.05414 0.00006 0.00012 -0.00032 -0.00020 2.05394 R25 2.63816 0.00008 -0.00096 0.00195 0.00099 2.63916 R26 2.05192 0.00000 -0.00009 0.00022 0.00013 2.05205 R27 2.63885 -0.00016 0.00078 -0.00167 -0.00088 2.63796 R28 2.05175 -0.00004 -0.00003 -0.00008 -0.00011 2.05164 R29 2.05175 0.00004 0.00008 -0.00007 0.00001 2.05176 R30 2.64938 0.00024 0.00061 -0.00105 -0.00044 2.64894 R31 2.65242 -0.00019 -0.00019 0.00088 0.00069 2.65310 R32 2.63573 0.00003 -0.00027 0.00053 0.00026 2.63599 R33 2.05039 -0.00005 -0.00033 0.00048 0.00015 2.05054 R34 2.63182 0.00011 0.00016 0.00034 0.00050 2.63232 R35 2.04810 -0.00020 -0.00049 0.00128 0.00079 2.04889 R36 2.63627 -0.00000 0.00035 -0.00062 -0.00027 2.63599 R37 2.05196 -0.00004 -0.00004 0.00002 -0.00002 2.05194 R38 2.63773 -0.00010 -0.00043 0.00080 0.00037 2.63810 R39 2.05086 0.00003 0.00005 -0.00004 0.00001 2.05086 R40 2.05176 0.00004 0.00009 -0.00009 0.00000 2.05176 R41 2.64934 -0.00019 -0.00006 -0.00003 -0.00008 2.64927 R42 2.65292 -0.00050 0.00051 -0.00080 -0.00028 2.65264 R43 2.63456 -0.00002 0.00079 -0.00067 0.00012 2.63468 R44 2.05229 0.00018 -0.00085 0.00047 -0.00038 2.05191 R45 2.63371 0.00001 -0.00065 0.00054 -0.00011 2.63360 R46 2.04740 -0.00033 -0.00069 0.00138 0.00069 2.04809 R47 2.63720 0.00007 -0.00074 0.00085 0.00010 2.63730 R48 2.05207 0.00003 0.00007 -0.00008 -0.00000 2.05206 R49 2.63642 0.00035 0.00072 -0.00018 0.00053 2.63695 R50 2.05159 0.00000 0.00002 -0.00005 -0.00002 2.05157 R51 2.05169 0.00006 0.00018 -0.00015 0.00003 2.05172 R52 2.65143 0.00041 -0.00063 0.00161 0.00098 2.65242 R53 2.64513 0.00055 0.00080 -0.00006 0.00075 2.64587 R54 2.63236 -0.00010 0.00014 0.00026 0.00040 2.63275 R55 2.05354 -0.00017 -0.00039 -0.00019 -0.00058 2.05295 R56 2.63754 0.00010 -0.00047 0.00090 0.00043 2.63797 R57 2.04828 -0.00012 0.00105 -0.00130 -0.00025 2.04803 R58 2.64097 -0.00005 -0.00004 -0.00068 -0.00072 2.64024 R59 2.05215 -0.00001 -0.00006 0.00012 0.00006 2.05220 R60 2.63535 -0.00011 0.00020 -0.00020 0.00000 2.63536 R61 2.05156 -0.00000 -0.00002 0.00016 0.00014 2.05170 R62 2.05224 0.00001 -0.00002 -0.00001 -0.00003 2.05221 R63 2.64238 -0.00010 -0.00113 0.00083 -0.00030 2.64208 R64 2.64690 -0.00044 0.00007 -0.00053 -0.00046 2.64644 R65 2.64484 0.00013 0.00111 -0.00206 -0.00095 2.64389 R66 2.04910 0.00026 0.00070 -0.00214 -0.00144 2.04766 R67 2.63714 0.00034 0.00009 -0.00002 0.00007 2.63721 R68 2.05251 0.00003 0.00001 -0.00065 -0.00065 2.05186 R69 2.63670 0.00009 -0.00024 0.00048 0.00023 2.63693 R70 2.05461 0.00001 0.00018 -0.00045 -0.00027 2.05434 R71 2.63919 0.00007 0.00045 -0.00092 -0.00046 2.63872 R72 2.05427 -0.00003 -0.00006 0.00008 0.00002 2.05428 R73 2.05297 0.00003 0.00017 -0.00039 -0.00022 2.05275 A1 2.03317 0.00049 0.00599 0.00557 0.01135 2.04452 A2 1.76152 -0.00023 0.00125 -0.01456 -0.01337 1.74815 A3 1.80609 -0.00032 0.00079 0.00180 0.00269 1.80878 A4 1.95660 -0.00044 -0.00151 0.02001 0.01857 1.97517 A5 2.03323 0.00023 -0.01036 -0.00134 -0.01160 2.02163 A6 1.84342 0.00021 0.00555 -0.01599 -0.01044 1.83298 A7 1.84403 -0.00019 -0.00045 -0.00286 -0.00331 1.84072 A8 1.86763 0.00011 -0.00014 -0.00301 -0.00307 1.86456 A9 2.04067 -0.00004 0.00134 0.00171 0.00292 2.04360 A10 1.85761 0.00001 0.00081 0.00081 0.00160 1.85921 A11 1.90641 0.00011 -0.00015 0.00166 0.00154 1.90795 A12 1.93716 -0.00000 -0.00139 0.00143 0.00009 1.93725 A13 1.88394 -0.00015 -0.00163 0.00022 -0.00139 1.88256 A14 1.94201 0.00002 0.00004 -0.00177 -0.00173 1.94029 A15 1.96917 0.00008 0.00217 0.00316 0.00530 1.97446 A16 1.85058 0.00013 -0.00018 0.00054 0.00036 1.85094 A17 1.89227 0.00018 0.00031 -0.00140 -0.00104 1.89123 A18 1.92093 -0.00024 -0.00087 -0.00089 -0.00179 1.91914 A19 1.93273 -0.00033 0.00058 -0.00530 -0.00463 1.92811 A20 1.90570 0.00043 0.00069 0.00367 0.00447 1.91017 A21 1.95358 0.00053 0.00062 0.00475 0.00506 1.95864 A22 1.86970 0.00009 0.00079 0.00072 0.00146 1.87115 A23 1.88273 -0.00006 0.00158 0.00035 0.00205 1.88477 A24 1.91748 -0.00070 -0.00431 -0.00447 -0.00870 1.90878 A25 2.05405 -0.00040 -0.00597 -0.00232 -0.00848 2.04557 A26 1.82245 -0.00078 -0.00188 -0.01049 -0.01226 1.81020 A27 1.75131 0.00045 0.00247 -0.00532 -0.00285 1.74846 A28 2.01898 0.00072 0.02134 0.01691 0.03837 2.05736 A29 1.94242 0.00054 -0.01274 0.00254 -0.01019 1.93223 A30 1.84527 -0.00064 -0.00574 -0.00492 -0.01086 1.83441 A31 1.68945 -0.00032 -0.00047 -0.00131 -0.00240 1.68705 A32 1.48568 0.00047 0.00099 0.00971 0.01074 1.49642 A33 3.05146 -0.00112 -0.00575 -0.00198 -0.00742 3.04404 A34 3.06365 -0.00034 -0.00939 -0.02005 -0.02935 3.03431 A35 1.54228 0.00143 0.00490 0.00331 0.00854 1.55082 A36 1.56604 -0.00158 -0.00642 -0.01184 -0.01822 1.54782 A37 2.13224 0.00048 0.00667 -0.01443 -0.00776 2.12448 A38 2.06327 -0.00064 -0.00601 0.01157 0.00556 2.06883 A39 2.08536 0.00016 -0.00038 0.00229 0.00191 2.08727 A40 2.09719 -0.00033 -0.00023 -0.00119 -0.00142 2.09577 A41 2.09417 -0.00004 0.00081 -0.00280 -0.00198 2.09219 A42 2.09172 0.00037 -0.00057 0.00393 0.00336 2.09508 A43 2.09839 0.00005 0.00043 -0.00064 -0.00021 2.09818 A44 2.08171 -0.00006 -0.00113 0.00067 -0.00046 2.08126 A45 2.10295 0.00001 0.00062 0.00009 0.00072 2.10367 A46 2.09651 0.00017 0.00059 -0.00074 -0.00014 2.09636 A47 2.08914 0.00004 -0.00044 0.00135 0.00091 2.09006 A48 2.09753 -0.00020 -0.00016 -0.00061 -0.00077 2.09676 A49 2.09534 -0.00019 -0.00033 -0.00068 -0.00101 2.09433 A50 2.08968 0.00011 0.00048 0.00019 0.00068 2.09036 A51 2.09809 0.00008 -0.00018 0.00052 0.00034 2.09843 A52 2.09356 0.00014 -0.00010 0.00096 0.00086 2.09442 A53 2.09569 -0.00019 -0.00012 -0.00044 -0.00056 2.09513 A54 2.09393 0.00005 0.00021 -0.00051 -0.00030 2.09363 A55 2.10265 -0.00003 -0.00132 0.00410 0.00279 2.10545 A56 2.09828 0.00001 0.00095 -0.00451 -0.00355 2.09473 A57 2.07982 0.00002 -0.00006 0.00089 0.00084 2.08066 A58 2.10232 -0.00003 -0.00015 0.00014 -0.00002 2.10231 A59 2.10235 0.00019 0.00033 -0.00034 -0.00001 2.10234 A60 2.07848 -0.00016 -0.00018 0.00019 0.00002 2.07850 A61 2.09699 -0.00003 0.00009 -0.00116 -0.00108 2.09591 A62 2.09836 -0.00010 -0.00006 0.00137 0.00130 2.09966 A63 2.08770 0.00013 -0.00005 -0.00010 -0.00015 2.08755 A64 2.09548 -0.00005 0.00012 -0.00054 -0.00042 2.09506 A65 2.08859 0.00007 0.00019 -0.00010 0.00010 2.08868 A66 2.09912 -0.00002 -0.00031 0.00064 0.00033 2.09945 A67 2.10150 0.00004 0.00005 0.00009 0.00014 2.10164 A68 2.08091 0.00004 -0.00014 0.00040 0.00026 2.08117 A69 2.10064 -0.00007 0.00008 -0.00048 -0.00040 2.10024 A70 2.09010 0.00005 -0.00002 0.00052 0.00050 2.09061 A71 2.09581 -0.00003 -0.00005 -0.00015 -0.00020 2.09560 A72 2.09725 -0.00002 0.00007 -0.00037 -0.00030 2.09696 A73 2.11446 -0.00274 0.00306 -0.00409 -0.00117 2.11329 A74 2.08428 0.00208 -0.00185 0.00410 0.00212 2.08639 A75 2.07704 0.00069 0.00040 0.00213 0.00248 2.07952 A76 2.10372 -0.00020 -0.00020 -0.00137 -0.00153 2.10219 A77 2.10615 -0.00049 -0.00012 -0.00167 -0.00182 2.10433 A78 2.07328 0.00069 0.00034 0.00306 0.00338 2.07665 A79 2.09873 -0.00040 -0.00032 -0.00112 -0.00140 2.09733 A80 2.09089 0.00002 -0.00050 -0.00030 -0.00081 2.09008 A81 2.09327 0.00038 0.00086 0.00144 0.00229 2.09556 A82 2.09640 -0.00023 -0.00016 -0.00005 -0.00021 2.09620 A83 2.08859 0.00013 -0.00014 0.00068 0.00054 2.08913 A84 2.09819 0.00010 0.00031 -0.00064 -0.00033 2.09786 A85 2.10116 -0.00004 0.00013 -0.00042 -0.00028 2.10088 A86 2.08443 0.00010 0.00036 -0.00004 0.00031 2.08474 A87 2.09755 -0.00006 -0.00049 0.00049 -0.00001 2.09754 A88 2.08895 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-2.16269 D17 0.85273 0.00007 0.01529 0.01172 0.02694 0.87967 D18 0.92923 0.00009 -0.10126 -0.01189 -0.11318 0.81605 D19 -1.33160 0.00016 -0.01951 0.02206 0.00237 -1.32923 D20 1.73646 0.00021 -0.01487 0.01316 -0.00189 1.73457 D21 2.77577 -0.00005 -0.02668 0.01421 -0.01237 2.76341 D22 -0.43936 -0.00000 -0.02204 0.00531 -0.01663 -0.45598 D23 0.54444 -0.00021 -0.01657 0.01420 -0.00229 0.54215 D24 -2.67069 -0.00015 -0.01193 0.00530 -0.00655 -2.67724 D25 -0.57138 -0.00038 -0.01088 0.01159 0.00077 -0.57061 D26 2.64567 -0.00042 -0.00465 0.00403 -0.00057 2.64511 D27 1.68362 0.00016 -0.00967 0.01954 0.00973 1.69335 D28 -1.38251 0.00012 -0.00345 0.01198 0.00839 -1.37412 D29 -2.41499 -0.00009 -0.01437 0.03203 0.01774 -2.39725 D30 0.80206 -0.00013 -0.00814 0.02446 0.01641 0.81847 D31 -2.81107 -0.00020 -0.01869 -0.00555 -0.02430 -2.83537 D32 -0.78743 -0.00012 -0.01984 -0.00574 -0.02563 -0.81306 D33 1.38162 -0.00037 -0.01931 -0.00590 -0.02532 1.35630 D34 1.38042 -0.00000 -0.01892 -0.00427 -0.02318 1.35725 D35 -2.87912 0.00007 -0.02007 -0.00446 -0.02451 -2.90363 D36 -0.71007 -0.00017 -0.01954 -0.00462 -0.02420 -0.73427 D37 -0.66245 -0.00008 -0.01901 -0.00711 -0.02613 -0.68858 D38 1.36119 -0.00000 -0.02016 -0.00730 -0.02746 1.33373 D39 -2.75294 -0.00025 -0.01963 -0.00746 -0.02715 -2.78010 D40 2.80317 -0.00009 -0.01622 0.00540 -0.01076 2.79241 D41 0.74856 -0.00027 -0.01795 0.00542 -0.01251 0.73605 D42 -1.37844 -0.00003 -0.01339 0.00541 -0.00794 -1.38638 D43 0.71748 -0.00007 -0.01574 0.00410 -0.01161 0.70587 D44 -1.33713 -0.00025 -0.01747 0.00412 -0.01337 -1.35049 D45 2.81906 -0.00001 -0.01291 0.00411 -0.00880 2.81026 D46 -1.29944 -0.00019 -0.01523 0.00473 -0.01048 -1.30993 D47 2.92913 -0.00037 -0.01696 0.00475 -0.01224 2.91690 D48 0.80214 -0.00013 -0.01240 0.00473 -0.00767 0.79447 D49 0.58746 0.00039 0.04465 0.02120 0.06581 0.65327 D50 2.85302 0.00037 0.06758 0.03313 0.10072 2.95374 D51 -1.52158 -0.00039 0.06172 0.02309 0.08480 -1.43678 D52 2.71792 0.00028 0.04685 0.01782 0.06462 2.78255 D53 -1.29970 0.00026 0.06978 0.02975 0.09953 -1.20017 D54 0.60889 -0.00050 0.06392 0.01970 0.08360 0.69249 D55 -1.53277 -0.00002 0.04634 0.01646 0.06282 -1.46995 D56 0.73279 -0.00004 0.06927 0.02839 0.09772 0.83051 D57 2.64138 -0.00080 0.06342 0.01835 0.08180 2.72318 D58 0.04079 -0.00061 -0.04382 -0.03662 -0.08030 -0.03951 D59 -1.97105 -0.00070 -0.00267 -0.03254 -0.03518 -2.00623 D60 -3.10132 -0.00059 -0.03128 -0.03286 -0.06398 3.11788 D61 -2.12964 0.00022 -0.05621 -0.03532 -0.09143 -2.22107 D62 2.14171 0.00012 -0.01506 -0.03124 -0.04632 2.09539 D63 1.01143 0.00024 -0.04367 -0.03156 -0.07512 0.93631 D64 2.04736 0.00012 -0.05392 -0.04325 -0.09719 1.95017 D65 0.03553 0.00002 -0.01277 -0.03917 -0.05208 -0.01655 D66 -1.09475 0.00014 -0.04138 -0.03950 -0.08088 -1.17563 D67 -0.80069 0.00034 0.05495 0.04838 0.10348 -0.69721 D68 2.47268 -0.00008 0.03888 0.02921 0.06827 2.54095 D69 1.48558 -0.00032 0.06184 0.04906 0.11076 1.59633 D70 -1.52423 -0.00074 0.04577 0.02989 0.07554 -1.44869 D71 -2.63967 0.00036 0.05488 0.05970 0.11453 -2.52514 D72 0.63370 -0.00006 0.03881 0.04053 0.07932 0.71302 D73 -1.04454 0.00010 -0.02164 -0.02830 -0.05006 -1.09461 D74 2.04979 0.00013 -0.01865 -0.04185 -0.06064 1.98915 D75 3.05149 0.00004 -0.00989 -0.02359 -0.03342 3.01807 D76 -0.13736 0.00006 -0.00690 -0.03714 -0.04400 -0.18136 D77 0.84603 -0.00076 -0.02443 -0.04291 -0.06725 0.77878 D78 -2.34282 -0.00074 -0.02144 -0.05646 -0.07782 -2.42065 D79 1.41134 -0.00011 -0.00677 0.01153 0.00475 1.41609 D80 -1.71222 -0.00028 -0.01156 0.01359 0.00200 -1.71022 D81 -2.85281 -0.00001 -0.04697 0.00892 -0.03811 -2.89092 D82 0.30681 -0.00018 -0.05176 0.01098 -0.04086 0.26595 D83 -1.72337 -0.00002 -0.01797 0.00957 -0.00832 -1.73169 D84 1.43625 -0.00020 -0.02277 0.01162 -0.01107 1.42518 D85 3.07146 0.00007 0.00500 -0.00452 0.00047 3.07192 D86 -0.08563 0.00006 0.00608 -0.00839 -0.00232 -0.08795 D87 0.00430 0.00005 0.00050 0.00412 0.00463 0.00893 D88 3.13040 0.00004 0.00158 0.00025 0.00184 3.13224 D89 -3.06974 -0.00008 -0.00321 0.00290 -0.00032 -3.07006 D90 0.08874 -0.00002 0.00137 -0.00531 -0.00395 0.08479 D91 0.00035 -0.00001 0.00158 -0.00649 -0.00491 -0.00456 D92 -3.12436 0.00004 0.00616 -0.01471 -0.00854 -3.13290 D93 -0.00488 -0.00005 -0.00165 0.00036 -0.00129 -0.00617 D94 3.13443 -0.00003 -0.00124 -0.00034 -0.00159 3.13284 D95 -3.13100 -0.00004 -0.00274 0.00428 0.00155 -3.12945 D96 0.00831 -0.00001 -0.00232 0.00358 0.00125 0.00956 D97 -0.00444 -0.00002 -0.00253 0.00439 0.00186 -0.00258 D98 -3.13308 0.00002 -0.00063 0.00223 0.00160 -3.13148 D99 3.12006 -0.00008 -0.00719 0.01271 0.00552 3.12558 D100 -0.00858 -0.00004 -0.00529 0.01055 0.00526 -0.00331 D101 0.00078 0.00002 0.00072 -0.00251 -0.00179 -0.00101 D102 3.13766 0.00001 0.00006 -0.00096 -0.00091 3.13675 D103 -3.13852 -0.00001 0.00030 -0.00180 -0.00149 -3.14001 D104 -0.00163 -0.00002 -0.00036 -0.00026 -0.00061 -0.00225 D105 0.00387 0.00002 0.00137 0.00013 0.00151 0.00538 D106 -3.13301 0.00003 0.00203 -0.00140 0.00063 -3.13238 D107 3.13245 -0.00002 -0.00053 0.00230 0.00177 3.13422 D108 -0.00443 -0.00001 0.00013 0.00076 0.00089 -0.00354 D109 -3.08014 0.00000 0.00773 -0.00994 -0.00220 -3.08235 D110 0.05306 -0.00002 0.00851 -0.01181 -0.00330 0.04976 D111 -0.01322 0.00003 0.00162 -0.00269 -0.00107 -0.01429 D112 3.11998 0.00001 0.00240 -0.00456 -0.00216 3.11782 D113 3.08702 0.00003 -0.00776 0.01131 0.00355 3.09057 D114 -0.03659 -0.00005 -0.00624 0.00403 -0.00220 -0.03879 D115 0.01991 -0.00000 -0.00155 0.00370 0.00215 0.02206 D116 -3.10370 -0.00008 -0.00003 -0.00358 -0.00361 -3.10731 D117 -0.00016 -0.00005 -0.00040 0.00006 -0.00034 -0.00050 D118 -3.14002 -0.00005 -0.00106 0.00039 -0.00068 -3.14069 D119 -3.13348 -0.00003 -0.00117 0.00190 0.00074 -3.13274 D120 0.00985 -0.00003 -0.00184 0.00224 0.00040 0.01025 D121 -0.01331 -0.00002 0.00026 -0.00210 -0.00184 -0.01516 D122 -3.13717 -0.00002 0.00098 -0.00307 -0.00208 -3.13926 D123 3.11041 0.00006 -0.00125 0.00514 0.00389 3.11430 D124 -0.01345 0.00006 -0.00053 0.00418 0.00365 -0.00980 D125 0.00698 0.00003 -0.00091 0.00157 0.00066 0.00764 D126 3.14122 0.00003 -0.00062 0.00202 0.00139 -3.14057 D127 -3.13636 0.00003 -0.00024 0.00124 0.00100 -3.13537 D128 -0.00212 0.00003 0.00005 0.00168 0.00173 -0.00039 D129 -0.00024 0.00001 0.00098 -0.00054 0.00044 0.00020 D130 -3.13448 0.00001 0.00069 -0.00099 -0.00030 -3.13477 D131 3.12342 0.00001 0.00024 0.00044 0.00069 3.12410 D132 -0.01082 0.00001 -0.00005 -0.00000 -0.00005 -0.01087 D133 -3.03820 -0.00041 -0.01066 -0.02422 -0.03482 -3.07302 D134 0.09425 -0.00039 -0.00872 -0.02120 -0.02988 0.06437 D135 -0.02785 0.00011 0.00521 -0.00499 0.00023 -0.02762 D136 3.10459 0.00014 0.00716 -0.00197 0.00517 3.10977 D137 3.04037 0.00008 0.01153 0.02173 0.03333 3.07370 D138 -0.07509 -0.00011 0.00920 0.02047 0.02974 -0.04535 D139 0.02772 -0.00007 -0.00436 0.00346 -0.00092 0.02680 D140 -3.08774 -0.00026 -0.00669 0.00220 -0.00451 -3.09226 D141 0.01019 -0.00008 -0.00237 0.00213 -0.00023 0.00996 D142 -3.13334 -0.00005 -0.00131 0.00098 -0.00033 -3.13367 D143 -3.12243 -0.00010 -0.00427 -0.00081 -0.00507 -3.12750 D144 0.01723 -0.00006 -0.00321 -0.00197 -0.00517 0.01206 D145 -0.01000 -0.00002 0.00067 0.00093 0.00161 -0.00839 D146 -3.14134 -0.00001 0.00066 -0.00203 -0.00136 3.14048 D147 3.10542 0.00016 0.00298 0.00217 0.00517 3.11059 D148 -0.02592 0.00017 0.00297 -0.00079 0.00220 -0.02372 D149 0.00793 -0.00003 -0.00140 0.00226 0.00086 0.00879 D150 3.13903 0.00005 0.00087 0.00001 0.00087 3.13990 D151 -3.13172 -0.00006 -0.00246 0.00342 0.00096 -3.13076 D152 -0.00062 0.00001 -0.00020 0.00117 0.00097 0.00035 D153 -0.00801 0.00007 0.00224 -0.00379 -0.00155 -0.00956 D154 -3.13910 0.00000 -0.00002 -0.00153 -0.00156 -3.14066 D155 3.12325 0.00007 0.00225 -0.00081 0.00145 3.12470 D156 -0.00784 -0.00000 -0.00001 0.00145 0.00144 -0.00640 D157 3.08613 0.00013 0.00479 -0.01466 -0.00985 3.07628 D158 -0.07943 0.00016 0.00712 -0.01470 -0.00755 -0.08698 D159 -0.00812 0.00005 0.00188 -0.00147 0.00040 -0.00772 D160 3.10951 0.00009 0.00421 -0.00151 0.00270 3.11220 D161 -3.08053 -0.00005 -0.00503 0.01503 0.01001 -3.07052 D162 0.09226 -0.00001 -0.00506 0.00536 0.00029 0.09254 D163 0.01455 -0.00003 -0.00197 0.00154 -0.00043 0.01413 D164 -3.09584 0.00001 -0.00200 -0.00813 -0.01015 -3.10600 D165 -0.00346 -0.00003 -0.00009 -0.00013 -0.00021 -0.00368 D166 3.13227 0.00002 -0.00008 0.00281 0.00273 3.13500 D167 -3.12106 -0.00008 -0.00243 -0.00018 -0.00260 -3.12365 D168 0.01467 -0.00003 -0.00242 0.00276 0.00034 0.01502 D169 -0.00943 -0.00002 0.00030 -0.00006 0.00025 -0.00918 D170 -3.13736 -0.00001 0.00039 -0.00199 -0.00159 -3.13895 D171 3.10051 -0.00004 0.00031 0.00992 0.01022 3.11073 D172 -0.02741 -0.00003 0.00040 0.00799 0.00837 -0.01904 D173 0.00868 -0.00002 -0.00159 0.00165 0.00006 0.00873 D174 3.14104 0.00001 -0.00120 0.00241 0.00121 -3.14093 D175 -3.12704 -0.00007 -0.00161 -0.00129 -0.00289 -3.12993 D176 0.00532 -0.00003 -0.00121 -0.00052 -0.00173 0.00359 D177 -0.00224 0.00004 0.00149 -0.00157 -0.00008 -0.00232 D178 -3.13459 0.00001 0.00109 -0.00234 -0.00125 -3.13584 D179 3.12562 0.00003 0.00140 0.00037 0.00176 3.12738 D180 -0.00673 -0.00000 0.00101 -0.00041 0.00060 -0.00614 D181 -3.09987 -0.00017 -0.00652 0.01133 0.00484 -3.09503 D182 0.02637 -0.00019 -0.00843 0.01898 0.01057 0.03694 D183 0.02361 0.00001 -0.00174 0.00932 0.00759 0.03119 D184 -3.13333 -0.00002 -0.00365 0.01697 0.01331 -3.12002 D185 3.10672 0.00015 0.00466 -0.00767 -0.00299 3.10373 D186 -0.02639 0.00014 0.00631 -0.01400 -0.00767 -0.03406 D187 -0.01770 -0.00002 0.00006 -0.00568 -0.00562 -0.02333 D188 3.13236 -0.00002 0.00172 -0.01201 -0.01030 3.12207 D189 -0.00875 0.00000 0.00191 -0.00595 -0.00404 -0.01279 D190 3.13495 -0.00005 0.00044 -0.00419 -0.00375 3.13120 D191 -3.13522 0.00003 0.00378 -0.01345 -0.00966 3.13831 D192 0.00848 -0.00002 0.00231 -0.01168 -0.00937 -0.00089 D193 -0.00318 0.00002 0.00146 -0.00137 0.00009 -0.00309 D194 -3.13692 -0.00000 0.00083 -0.00201 -0.00118 -3.13810 D195 3.13000 0.00003 -0.00018 0.00491 0.00473 3.13473 D196 -0.00374 0.00001 -0.00082 0.00427 0.00346 -0.00029 D197 -0.01242 0.00001 -0.00035 -0.00124 -0.00160 -0.01402 D198 3.13754 0.00001 0.00029 0.00141 0.00170 3.13924 D199 3.12706 0.00006 0.00112 -0.00301 -0.00189 3.12517 D200 -0.00616 0.00006 0.00176 -0.00036 0.00140 -0.00476 D201 0.01831 -0.00002 -0.00131 0.00487 0.00355 0.02187 D202 -3.13166 -0.00002 -0.00195 0.00221 0.00025 -3.13141 D203 -3.13115 0.00000 -0.00068 0.00550 0.00482 -3.12633 D204 0.00206 -0.00000 -0.00131 0.00284 0.00152 0.00358 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.903267 0.001800 NO RMS Displacement 0.162659 0.001200 NO Predicted change in Energy=-2.173790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.477834 -0.220474 -1.117028 2 6 0 -0.805313 -0.300134 -2.854431 3 1 0 -0.671880 -1.365875 -3.067292 4 1 0 -1.600296 0.052708 -3.518393 5 6 0 0.511494 0.441831 -3.129603 6 1 0 0.604867 0.570039 -4.214156 7 1 0 0.492543 1.452739 -2.705338 8 6 0 1.749318 -0.316726 -2.623262 9 1 0 2.650126 0.040339 -3.129428 10 1 0 1.646035 -1.380465 -2.858222 11 15 0 1.999966 -0.111061 -0.790753 12 46 0 0.040953 -0.058925 0.582145 13 6 0 -2.444166 -1.773266 -1.073475 14 6 0 -3.686643 -1.885855 -1.710934 15 6 0 -1.875530 -2.898212 -0.463194 16 6 0 -4.355675 -3.109178 -1.726797 17 1 0 -4.135371 -1.015399 -2.177583 18 6 0 -2.544235 -4.121768 -0.484981 19 1 0 -0.915213 -2.802638 0.036811 20 6 0 -3.786017 -4.227329 -1.113878 21 1 0 -5.322212 -3.188475 -2.215363 22 1 0 -2.101096 -4.986930 -0.001423 23 1 0 -4.310020 -5.178213 -1.123015 24 6 0 -2.726408 1.112525 -1.198865 25 6 0 -2.548957 2.205593 -2.058306 26 6 0 -3.831600 1.093827 -0.333239 27 6 0 -3.468058 3.254853 -2.066693 28 1 0 -1.690096 2.251299 -2.719903 29 6 0 -4.751351 2.139792 -0.352348 30 1 0 -3.968736 0.272544 0.361191 31 6 0 -4.573594 3.221520 -1.216725 32 1 0 -3.318656 4.094969 -2.738206 33 1 0 -5.599483 2.112405 0.324214 34 1 0 -5.289816 4.037500 -1.223510 35 6 0 3.290676 -1.338088 -0.390020 36 6 0 3.289179 -2.609394 -0.980943 37 6 0 4.233362 -1.049742 0.609293 38 6 0 4.232833 -3.564366 -0.604940 39 1 0 2.551584 -2.866997 -1.734999 40 6 0 5.173980 -2.008053 0.982270 41 1 0 4.214035 -0.086129 1.104981 42 6 0 5.180970 -3.263931 0.374073 43 1 0 4.225167 -4.542809 -1.075876 44 1 0 5.898331 -1.772197 1.755774 45 1 0 5.914533 -4.008635 0.667499 46 6 0 2.855878 1.509676 -0.760718 47 6 0 4.108005 1.673843 -1.373348 48 6 0 2.225993 2.617401 -0.180570 49 6 0 4.714880 2.927294 -1.412727 50 1 0 4.617881 0.815810 -1.802322 51 6 0 2.832531 3.873803 -0.228036 52 1 0 1.274782 2.486265 0.321988 53 6 0 4.073955 4.030699 -0.843729 54 1 0 5.686598 3.043385 -1.883514 55 1 0 2.337615 4.726433 0.226778 56 1 0 4.545990 5.008246 -0.874510 57 6 0 -1.579489 0.192927 1.802379 58 6 0 -2.355805 -0.867682 2.279040 59 6 0 -1.935456 1.498989 2.161148 60 6 0 -3.486639 -0.626444 3.066733 61 1 0 -2.093078 -1.890109 2.034600 62 6 0 -3.057463 1.742435 2.954492 63 1 0 -1.336426 2.336890 1.817571 64 6 0 -3.846269 0.679928 3.400211 65 1 0 -4.084279 -1.462692 3.420737 66 1 0 -3.318623 2.763935 3.219214 67 1 0 -4.725621 0.866697 4.009999 68 35 0 1.520535 0.164524 2.597499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1134835 0.0685231 0.0634609 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5571.9264149581 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5571.7059094503 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24926 LenP2D= 76010. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.028268 0.001270 -0.003641 Ang= -3.27 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36172326 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24926 LenP2D= 76010. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001514306 -0.000571517 0.000368108 2 6 -0.000005830 -0.000025783 0.000072885 3 1 -0.000048694 0.000185792 -0.000036266 4 1 -0.000001438 0.000019989 0.000042935 5 6 -0.000367995 -0.000178015 0.000292825 6 1 -0.000077999 -0.000038758 -0.000091059 7 1 -0.000159724 -0.000037918 -0.000180543 8 6 0.000766872 0.000312526 -0.000051723 9 1 -0.000296239 -0.000153009 0.000120165 10 1 0.000245785 0.000236269 -0.000244663 11 15 -0.000177881 0.000235345 -0.000546054 12 46 -0.000369982 0.001914478 -0.000184429 13 6 -0.000071168 0.001248402 -0.000497502 14 6 0.000246987 -0.000507757 -0.000163482 15 6 -0.000451119 -0.000591683 -0.000014931 16 6 -0.000035475 -0.000247161 0.000029472 17 1 0.000296509 0.000022378 0.000184606 18 6 -0.000156068 0.000149911 -0.000088581 19 1 0.000023496 -0.000122801 -0.000353235 20 6 -0.000000539 0.000043345 0.000010954 21 1 -0.000026963 -0.000068794 0.000021046 22 1 -0.000002661 0.000023608 0.000046283 23 1 0.000118576 0.000045042 0.000022266 24 6 -0.000573083 -0.000439507 -0.000287902 25 6 -0.000343395 0.000043495 0.000051785 26 6 0.000123296 -0.000073286 0.000034680 27 6 -0.000147481 0.000047421 0.000109984 28 1 0.000221661 0.000051890 0.000032652 29 6 -0.000222951 0.000098375 0.000044657 30 1 -0.000200660 0.000400405 0.000330402 31 6 0.000159993 -0.000199898 -0.000036675 32 1 0.000034491 -0.000014974 -0.000057189 33 1 0.000005705 0.000001293 -0.000061946 34 1 0.000030289 0.000024437 -0.000030812 35 6 0.000047201 -0.000076582 -0.000531578 36 6 -0.000046568 0.000285695 0.000404780 37 6 -0.000133566 0.000109428 -0.000370642 38 6 -0.000204168 -0.000391483 -0.000180696 39 1 -0.000371454 -0.000258166 -0.000232260 40 6 0.000017548 0.000370154 -0.000105097 41 1 -0.000062309 -0.000009631 0.000598596 42 6 0.000376061 -0.000077775 0.000249756 43 1 -0.000012354 -0.000013442 0.000036016 44 1 0.000030133 -0.000089436 0.000006939 45 1 -0.000091634 -0.000005780 0.000023651 46 6 -0.000322578 -0.000374688 0.000562776 47 6 -0.000399495 -0.000136261 -0.000097280 48 6 -0.000128975 -0.000010959 0.000435180 49 6 0.000219770 -0.000291726 0.000179215 50 1 0.000221949 0.000069169 0.000040007 51 6 0.000111802 -0.000042037 -0.000180616 52 1 0.000575273 -0.000657370 -0.000165941 53 6 0.000159877 0.000011400 -0.000282558 54 1 0.000020120 -0.000048089 -0.000020291 55 1 0.000016601 -0.000022269 0.000008025 56 1 -0.000030130 -0.000047023 0.000001663 57 6 0.000314395 -0.000482740 -0.000685022 58 6 -0.000557983 0.000458518 0.000175928 59 6 -0.000844152 -0.000199203 0.000364857 60 6 0.000251187 -0.000099075 -0.000374170 61 1 0.000376629 -0.000349419 0.000913577 62 6 0.000220020 0.000058750 -0.000244331 63 1 0.000106103 0.000368165 0.000006679 64 6 -0.000024653 -0.000072361 0.000067807 65 1 0.000006176 -0.000097448 0.000085851 66 1 0.000008318 -0.000005333 0.000039653 67 1 0.000046282 0.000066083 -0.000100568 68 35 0.000053952 0.000227389 0.000481377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914478 RMS 0.000320429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384200 RMS 0.000350581 Search for a local minimum. Step number 57 out of a maximum of 408 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 54 55 56 57 DE= 9.15D-05 DEPred=-2.17D-04 R=-4.21D-01 Trust test=-4.21D-01 RLast= 5.12D-01 DXMaxT set to 5.06D-02 ITU= -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00031 0.00132 0.00229 0.00250 Eigenvalues --- 0.00487 0.00660 0.00728 0.01126 0.01353 Eigenvalues --- 0.01440 0.01588 0.01685 0.01781 0.01909 Eigenvalues --- 0.01961 0.01997 0.02027 0.02055 0.02061 Eigenvalues --- 0.02066 0.02077 0.02087 0.02099 0.02101 Eigenvalues --- 0.02107 0.02115 0.02118 0.02126 0.02127 Eigenvalues --- 0.02130 0.02133 0.02135 0.02136 0.02141 Eigenvalues --- 0.02142 0.02144 0.02146 0.02147 0.02149 Eigenvalues --- 0.02153 0.02155 0.02163 0.02168 0.02175 Eigenvalues --- 0.02182 0.02187 0.02193 0.02209 0.02224 Eigenvalues --- 0.02242 0.02274 0.02364 0.02399 0.02658 Eigenvalues --- 0.02804 0.03138 0.03504 0.04161 0.04388 Eigenvalues --- 0.04639 0.04790 0.05461 0.05926 0.06413 Eigenvalues --- 0.07079 0.07699 0.08297 0.08453 0.08630 Eigenvalues --- 0.08897 0.09161 0.09732 0.10571 0.11328 Eigenvalues --- 0.12355 0.12955 0.13775 0.14826 0.15192 Eigenvalues --- 0.15642 0.15737 0.15861 0.15944 0.15979 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16015 0.16017 0.16029 0.16033 0.16082 Eigenvalues --- 0.16109 0.16143 0.16243 0.16358 0.16655 Eigenvalues --- 0.16870 0.17326 0.17856 0.20827 0.21636 Eigenvalues --- 0.21888 0.21949 0.21982 0.22000 0.22004 Eigenvalues --- 0.22011 0.22029 0.22063 0.22086 0.22114 Eigenvalues --- 0.22398 0.22711 0.23169 0.23408 0.23534 Eigenvalues --- 0.23658 0.23800 0.24221 0.24380 0.25211 Eigenvalues --- 0.25482 0.26885 0.27363 0.28026 0.28861 Eigenvalues --- 0.32420 0.33728 0.33982 0.34056 0.34222 Eigenvalues --- 0.34295 0.34563 0.34726 0.34891 0.35025 Eigenvalues --- 0.35046 0.35072 0.35095 0.35126 0.35187 Eigenvalues --- 0.35197 0.35245 0.35266 0.35269 0.35279 Eigenvalues --- 0.35289 0.35383 0.35443 0.35468 0.35483 Eigenvalues --- 0.35534 0.35861 0.36022 0.36216 0.36395 Eigenvalues --- 0.36470 0.37778 0.39720 0.41071 0.41532 Eigenvalues --- 0.41756 0.41799 0.41881 0.41994 0.42052 Eigenvalues --- 0.42281 0.42646 0.43249 0.44802 0.45113 Eigenvalues --- 0.45218 0.45365 0.45527 0.45692 0.45740 Eigenvalues --- 0.45796 0.46013 0.46127 0.46272 0.46282 Eigenvalues --- 0.46316 0.46405 0.46524 0.46614 0.46781 Eigenvalues --- 0.46948 0.47440 0.52180 Eigenvalue 1 is 1.56D-05 Eigenvector: D12 D18 D15 D56 D53 1 -0.46555 -0.45392 -0.44754 0.15873 0.15636 D50 D69 D57 D54 D51 1 0.15269 0.14774 0.14093 0.13856 0.13489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 RFO step: Lambda=-3.94847578D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38924 0.18806 0.42270 Iteration 1 RMS(Cart)= 0.04330010 RMS(Int)= 0.00028860 Iteration 2 RMS(Cart)= 0.00072172 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52382 0.00023 0.00048 0.00000 0.00048 3.52430 R2 4.31752 -0.00034 0.00167 0.00000 0.00165 4.31916 R3 3.45714 -0.00035 -0.00363 0.00000 -0.00363 3.45351 R4 3.45490 -0.00065 -0.00391 0.00000 -0.00391 3.45099 R5 2.06916 -0.00016 -0.00027 0.00000 -0.00027 2.06889 R6 2.06780 0.00002 0.00005 0.00000 0.00005 2.06785 R7 2.90318 0.00036 0.00150 0.00000 0.00154 2.90473 R8 2.07131 -0.00009 -0.00018 0.00000 -0.00018 2.07113 R9 2.07207 0.00014 0.00078 0.00000 0.00078 2.07285 R10 2.90551 -0.00024 -0.00121 0.00000 -0.00123 2.90428 R11 2.06591 0.00021 0.00050 0.00000 0.00050 2.06641 R12 2.06786 -0.00029 -0.00044 0.00000 -0.00044 2.06742 R13 3.51672 0.00010 -0.00198 0.00000 -0.00196 3.51476 R14 4.52166 -0.00073 -0.00944 0.00000 -0.00944 4.51222 R15 3.44952 0.00037 -0.00078 0.00000 -0.00078 3.44875 R16 3.46407 -0.00152 -0.00420 0.00000 -0.00420 3.45986 R17 3.86274 -0.00017 0.00216 0.00000 0.00216 3.86489 R18 4.74345 -0.00046 -0.00348 0.00000 -0.00348 4.73998 R19 2.64749 0.00042 -0.00110 0.00000 -0.00110 2.64639 R20 2.64649 0.00073 0.00318 0.00000 0.00317 2.64966 R21 2.63505 0.00020 0.00114 0.00000 0.00114 2.63619 R22 2.04999 0.00010 0.00024 0.00000 0.00024 2.05024 R23 2.63529 -0.00020 -0.00132 0.00000 -0.00132 2.63397 R24 2.05394 0.00014 0.00021 0.00000 0.00021 2.05415 R25 2.63916 -0.00018 -0.00132 0.00000 -0.00132 2.63783 R26 2.05205 -0.00004 -0.00014 0.00000 -0.00014 2.05191 R27 2.63796 -0.00003 0.00112 0.00000 0.00112 2.63909 R28 2.05164 -0.00002 0.00004 0.00000 0.00004 2.05169 R29 2.05176 0.00005 0.00005 0.00000 0.00005 2.05181 R30 2.64894 0.00014 0.00073 0.00000 0.00073 2.64966 R31 2.65310 -0.00044 -0.00056 0.00000 -0.00056 2.65254 R32 2.63599 0.00003 -0.00036 0.00000 -0.00036 2.63563 R33 2.05054 -0.00014 -0.00034 0.00000 -0.00034 2.05020 R34 2.63232 -0.00013 -0.00019 0.00000 -0.00019 2.63213 R35 2.04889 -0.00047 -0.00085 0.00000 -0.00085 2.04804 R36 2.63599 0.00014 0.00043 0.00000 0.00043 2.63642 R37 2.05194 -0.00003 -0.00002 0.00000 -0.00002 2.05192 R38 2.63810 -0.00018 -0.00055 0.00000 -0.00055 2.63755 R39 2.05086 0.00004 0.00003 0.00000 0.00003 2.05089 R40 2.05176 0.00005 0.00007 0.00000 0.00007 2.05183 R41 2.64927 0.00032 -0.00000 0.00000 -0.00000 2.64926 R42 2.65264 -0.00010 0.00055 0.00000 0.00055 2.65319 R43 2.63468 0.00025 0.00052 0.00000 0.00052 2.63520 R44 2.05191 -0.00048 -0.00040 0.00000 -0.00040 2.05150 R45 2.63360 -0.00016 -0.00042 0.00000 -0.00042 2.63318 R46 2.04809 -0.00051 -0.00094 0.00000 -0.00094 2.04715 R47 2.63730 -0.00034 -0.00061 0.00000 -0.00061 2.63669 R48 2.05206 0.00003 0.00006 0.00000 0.00006 2.05212 R49 2.63695 0.00013 0.00022 0.00000 0.00022 2.63717 R50 2.05157 -0.00000 0.00003 0.00000 0.00003 2.05160 R51 2.05172 0.00006 0.00011 0.00000 0.00011 2.05184 R52 2.65242 -0.00038 -0.00107 0.00000 -0.00107 2.65134 R53 2.64587 -0.00044 0.00014 0.00000 0.00014 2.64601 R54 2.63275 -0.00019 -0.00014 0.00000 -0.00014 2.63261 R55 2.05295 -0.00009 0.00007 0.00000 0.00007 2.05302 R56 2.63797 -0.00026 -0.00061 0.00000 -0.00061 2.63736 R57 2.04803 0.00076 0.00094 0.00000 0.00094 2.04897 R58 2.64024 0.00050 0.00041 0.00000 0.00042 2.64066 R59 2.05220 -0.00004 -0.00008 0.00000 -0.00008 2.05212 R60 2.63536 0.00001 0.00015 0.00000 0.00015 2.63551 R61 2.05170 -0.00001 -0.00010 0.00000 -0.00010 2.05160 R62 2.05221 -0.00002 0.00000 0.00000 0.00000 2.05221 R63 2.64208 0.00004 -0.00066 0.00000 -0.00066 2.64143 R64 2.64644 -0.00020 0.00034 0.00000 0.00034 2.64678 R65 2.64389 0.00039 0.00141 0.00000 0.00141 2.64530 R66 2.04766 0.00084 0.00140 0.00000 0.00140 2.04906 R67 2.63721 0.00034 0.00002 0.00000 0.00002 2.63723 R68 2.05186 0.00021 0.00040 0.00000 0.00040 2.05226 R69 2.63693 0.00015 -0.00032 0.00000 -0.00032 2.63661 R70 2.05434 0.00009 0.00030 0.00000 0.00030 2.05463 R71 2.63872 0.00017 0.00062 0.00000 0.00062 2.63934 R72 2.05428 -0.00003 -0.00006 0.00000 -0.00006 2.05423 R73 2.05275 0.00009 0.00026 0.00000 0.00026 2.05301 A1 2.04452 -0.00020 -0.00246 0.00000 -0.00244 2.04208 A2 1.74815 0.00090 0.00910 0.00000 0.00915 1.75730 A3 1.80878 -0.00021 -0.00105 0.00000 -0.00107 1.80771 A4 1.97517 -0.00120 -0.01246 0.00000 -0.01248 1.96269 A5 2.02163 0.00023 -0.00064 0.00000 -0.00067 2.02097 A6 1.83298 0.00071 0.01052 0.00000 0.01054 1.84351 A7 1.84072 0.00024 0.00169 0.00000 0.00168 1.84240 A8 1.86456 0.00003 0.00178 0.00000 0.00174 1.86629 A9 2.04360 -0.00027 -0.00078 0.00000 -0.00071 2.04288 A10 1.85921 -0.00005 -0.00037 0.00000 -0.00036 1.85885 A11 1.90795 -0.00013 -0.00105 0.00000 -0.00106 1.90688 A12 1.93725 0.00019 -0.00109 0.00000 -0.00112 1.93613 A13 1.88256 0.00005 -0.00037 0.00000 -0.00039 1.88217 A14 1.94029 0.00007 0.00109 0.00000 0.00110 1.94139 A15 1.97446 0.00004 -0.00161 0.00000 -0.00161 1.97285 A16 1.85094 0.00002 -0.00035 0.00000 -0.00035 1.85059 A17 1.89123 -0.00009 0.00087 0.00000 0.00085 1.89208 A18 1.91914 -0.00009 0.00044 0.00000 0.00046 1.91960 A19 1.92811 0.00001 0.00326 0.00000 0.00325 1.93135 A20 1.91017 -0.00020 -0.00222 0.00000 -0.00231 1.90786 A21 1.95864 0.00033 -0.00263 0.00000 -0.00244 1.95620 A22 1.87115 0.00007 -0.00030 0.00000 -0.00028 1.87088 A23 1.88477 -0.00018 -0.00007 0.00000 -0.00015 1.88462 A24 1.90878 -0.00005 0.00210 0.00000 0.00207 1.91084 A25 2.04557 -0.00037 0.00073 0.00000 0.00082 2.04638 A26 1.81020 0.00016 0.00609 0.00000 0.00602 1.81622 A27 1.74846 0.00103 0.00358 0.00000 0.00364 1.75211 A28 2.05736 0.00056 -0.00752 0.00000 -0.00751 2.04984 A29 1.93223 -0.00102 -0.00328 0.00000 -0.00332 1.92891 A30 1.83441 -0.00026 0.00235 0.00000 0.00237 1.83678 A31 1.68705 0.00048 0.00111 0.00000 0.00131 1.68836 A32 1.49642 -0.00054 -0.00582 0.00000 -0.00590 1.49052 A33 3.04404 0.00017 0.00024 0.00000 0.00031 3.04435 A34 3.03431 0.00026 0.01092 0.00000 0.01097 3.04528 A35 1.55082 -0.00066 -0.00156 0.00000 -0.00149 1.54932 A36 1.54782 0.00072 0.00634 0.00000 0.00622 1.55404 A37 2.12448 0.00220 0.00971 0.00000 0.00972 2.13420 A38 2.06883 -0.00192 -0.00788 0.00000 -0.00788 2.06095 A39 2.08727 -0.00028 -0.00145 0.00000 -0.00145 2.08583 A40 2.09577 -0.00014 0.00070 0.00000 0.00069 2.09646 A41 2.09219 0.00041 0.00182 0.00000 0.00182 2.09401 A42 2.09508 -0.00027 -0.00248 0.00000 -0.00248 2.09260 A43 2.09818 0.00013 0.00045 0.00000 0.00045 2.09863 A44 2.08126 -0.00005 -0.00057 0.00000 -0.00056 2.08070 A45 2.10367 -0.00007 0.00003 0.00000 0.00003 2.10370 A46 2.09636 0.00023 0.00053 0.00000 0.00053 2.09689 A47 2.09006 -0.00004 -0.00088 0.00000 -0.00088 2.08917 A48 2.09676 -0.00018 0.00035 0.00000 0.00035 2.09712 A49 2.09433 0.00004 0.00037 0.00000 0.00037 2.09470 A50 2.09036 -0.00000 -0.00005 0.00000 -0.00005 2.09031 A51 2.09843 -0.00003 -0.00034 0.00000 -0.00034 2.09809 A52 2.09442 0.00003 -0.00060 0.00000 -0.00060 2.09382 A53 2.09513 -0.00013 0.00025 0.00000 0.00025 2.09538 A54 2.09363 0.00010 0.00034 0.00000 0.00034 2.09397 A55 2.10545 0.00005 -0.00269 0.00000 -0.00268 2.10276 A56 2.09473 -0.00009 0.00288 0.00000 0.00288 2.09761 A57 2.08066 0.00004 -0.00056 0.00000 -0.00056 2.08011 A58 2.10231 -0.00012 -0.00010 0.00000 -0.00010 2.10220 A59 2.10234 0.00016 0.00025 0.00000 0.00025 2.10260 A60 2.07850 -0.00003 -0.00014 0.00000 -0.00014 2.07836 A61 2.09591 0.00013 0.00072 0.00000 0.00072 2.09664 A62 2.09966 -0.00032 -0.00084 0.00000 -0.00084 2.09882 A63 2.08755 0.00019 0.00006 0.00000 0.00006 2.08761 A64 2.09506 -0.00002 0.00035 0.00000 0.00035 2.09540 A65 2.08868 0.00007 0.00009 0.00000 0.00009 2.08877 A66 2.09945 -0.00005 -0.00043 0.00000 -0.00043 2.09902 A67 2.10164 0.00000 -0.00005 0.00000 -0.00005 2.10159 A68 2.08117 0.00001 -0.00026 0.00000 -0.00026 2.08091 A69 2.10024 -0.00001 0.00030 0.00000 0.00030 2.10054 A70 2.09061 -0.00003 -0.00032 0.00000 -0.00032 2.09029 A71 2.09560 0.00003 0.00008 0.00000 0.00008 2.09569 A72 2.09696 -0.00000 0.00024 0.00000 0.00023 2.09719 A73 2.11329 0.00087 0.00300 0.00000 0.00303 2.11632 A74 2.08639 -0.00063 -0.00267 0.00000 -0.00264 2.08375 A75 2.07952 -0.00023 -0.00122 0.00000 -0.00120 2.07832 A76 2.10219 0.00007 0.00079 0.00000 0.00078 2.10297 A77 2.10433 0.00014 0.00102 0.00000 0.00102 2.10535 A78 2.07665 -0.00021 -0.00181 0.00000 -0.00181 2.07485 A79 2.09733 0.00014 0.00062 0.00000 0.00061 2.09794 A80 2.09008 -0.00019 0.00013 0.00000 0.00013 2.09021 A81 2.09556 0.00005 -0.00075 0.00000 -0.00075 2.09481 A82 2.09620 -0.00003 0.00000 0.00000 0.00000 2.09620 A83 2.08913 0.00002 -0.00043 0.00000 -0.00043 2.08870 A84 2.09786 0.00001 0.00043 0.00000 0.00043 2.09829 A85 2.10088 0.00006 0.00027 0.00000 0.00027 2.10115 A86 2.08474 0.00003 0.00008 0.00000 0.00008 2.08482 A87 2.09754 -0.00009 -0.00036 0.00000 -0.00036 2.09718 A88 2.08989 -0.00001 -0.00038 0.00000 -0.00038 2.08952 A89 2.09549 0.00003 0.00057 0.00000 0.00057 2.09606 A90 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-0.00781 -3.10284 D182 0.03694 -0.00029 -0.01275 0.00000 -0.01274 0.02420 D183 0.03119 -0.00016 -0.00593 0.00000 -0.00593 0.02526 D184 -3.12002 -0.00035 -0.01085 0.00000 -0.01085 -3.13088 D185 3.10373 0.00008 0.00530 0.00000 0.00531 3.10904 D186 -0.03406 0.00014 0.00939 0.00000 0.00940 -0.02466 D187 -0.02333 0.00013 0.00348 0.00000 0.00348 -0.01985 D188 3.12207 0.00020 0.00757 0.00000 0.00757 3.12963 D189 -0.01279 0.00008 0.00389 0.00000 0.00389 -0.00890 D190 3.13120 -0.00000 0.00262 0.00000 0.00262 3.13381 D191 3.13831 0.00026 0.00872 0.00000 0.00873 -3.13615 D192 -0.00089 0.00017 0.00745 0.00000 0.00745 0.00656 D193 -0.00309 -0.00001 0.00103 0.00000 0.00103 -0.00205 D194 -3.13810 0.00000 0.00134 0.00000 0.00134 -3.13677 D195 3.13473 -0.00008 -0.00303 0.00000 -0.00302 3.13171 D196 -0.00029 -0.00006 -0.00272 0.00000 -0.00272 -0.00301 D197 -0.01402 0.00005 0.00071 0.00000 0.00071 -0.01330 D198 3.13924 -0.00004 -0.00082 0.00000 -0.00082 3.13842 D199 3.12517 0.00014 0.00199 0.00000 0.00199 3.12716 D200 -0.00476 0.00004 0.00046 0.00000 0.00046 -0.00430 D201 0.02187 -0.00008 -0.00315 0.00000 -0.00315 0.01871 D202 -3.13141 0.00001 -0.00161 0.00000 -0.00161 -3.13302 D203 -3.12633 -0.00010 -0.00345 0.00000 -0.00345 -3.12978 D204 0.00358 -0.00001 -0.00191 0.00000 -0.00191 0.00167 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.243553 0.001800 NO RMS Displacement 0.043613 0.001200 NO Predicted change in Energy=-1.709446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.482661 -0.227893 -1.125804 2 6 0 -0.811583 -0.309756 -2.863933 3 1 0 -0.677241 -1.375186 -3.077034 4 1 0 -1.605824 0.042576 -3.529099 5 6 0 0.505744 0.432537 -3.140295 6 1 0 0.597942 0.560429 -4.224890 7 1 0 0.488233 1.444078 -2.716404 8 6 0 1.741955 -0.327643 -2.634422 9 1 0 2.644668 0.022024 -3.142928 10 1 0 1.632162 -1.391369 -2.865360 11 15 0 1.994275 -0.113013 -0.804228 12 46 0 0.040950 -0.033379 0.566755 13 6 0 -2.415351 -1.797584 -1.048390 14 6 0 -3.667792 -1.954079 -1.655056 15 6 0 -1.805267 -2.898078 -0.429754 16 6 0 -4.304830 -3.194993 -1.635673 17 1 0 -4.150688 -1.105630 -2.128383 18 6 0 -2.440908 -4.138484 -0.418328 19 1 0 -0.841075 -2.767158 0.054791 20 6 0 -3.693068 -4.287414 -1.018542 21 1 0 -5.279474 -3.306721 -2.101075 22 1 0 -1.965143 -4.983464 0.069945 23 1 0 -4.191913 -5.251645 -1.000837 24 6 0 -2.743894 1.089798 -1.214926 25 6 0 -2.570343 2.183391 -2.075121 26 6 0 -3.851369 1.066170 -0.352828 27 6 0 -3.494263 3.228140 -2.085358 28 1 0 -1.711655 2.232326 -2.736418 29 6 0 -4.775591 2.108029 -0.373229 30 1 0 -3.984278 0.245972 0.343005 31 6 0 -4.601106 3.190478 -1.236902 32 1 0 -3.347864 4.068730 -2.756923 33 1 0 -5.624298 2.076833 0.302471 34 1 0 -5.320394 4.003797 -1.244457 35 6 0 3.267124 -1.351466 -0.383863 36 6 0 3.240599 -2.638834 -0.938289 37 6 0 4.216839 -1.054521 0.606645 38 6 0 4.162884 -3.602991 -0.532842 39 1 0 2.499367 -2.903897 -1.685859 40 6 0 5.136559 -2.021202 1.008220 41 1 0 4.218946 -0.077120 1.073805 42 6 0 5.116004 -3.294971 0.438486 43 1 0 4.134513 -4.594008 -0.975942 44 1 0 5.865474 -1.778483 1.775312 45 1 0 5.833121 -4.046239 0.755137 46 6 0 2.863205 1.498312 -0.777480 47 6 0 4.109489 1.661994 -1.400761 48 6 0 2.245505 2.600784 -0.174495 49 6 0 4.723783 2.912097 -1.426584 50 1 0 4.606989 0.805980 -1.848000 51 6 0 2.859307 3.853736 -0.208273 52 1 0 1.300493 2.463512 0.339070 53 6 0 4.096028 4.010674 -0.833529 54 1 0 5.692014 3.029693 -1.904036 55 1 0 2.375211 4.702504 0.264909 56 1 0 4.575768 4.984751 -0.853171 57 6 0 -1.585552 0.222127 1.780058 58 6 0 -2.362611 -0.834529 2.263227 59 6 0 -1.941490 1.531426 2.127573 60 6 0 -3.491432 -0.586660 3.053070 61 1 0 -2.106833 -1.859770 2.019920 62 6 0 -3.062553 1.781535 2.920199 63 1 0 -1.345672 2.367213 1.772774 64 6 0 -3.849637 0.722214 3.377427 65 1 0 -4.088530 -1.420392 3.414331 66 1 0 -3.325079 2.805054 3.175475 67 1 0 -4.727447 0.914433 3.987988 68 35 0 1.524923 0.226822 2.572155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1136721 0.0690810 0.0635967 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5579.4275652211 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5579.2065876903 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24963 LenP2D= 76117. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006638 0.000151 -0.000967 Ang= 0.77 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36191312 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24963 LenP2D= 76117. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000191245 -0.000408927 -0.000092674 2 6 0.000061341 0.000118014 0.000315933 3 1 -0.000028051 0.000056592 -0.000005561 4 1 0.000020219 -0.000063985 -0.000031884 5 6 -0.000053773 0.000130762 0.000137944 6 1 -0.000061827 -0.000033254 -0.000020146 7 1 -0.000003853 -0.000239223 -0.000042024 8 6 0.000344839 0.000002276 0.000139344 9 1 -0.000002160 -0.000020664 0.000108688 10 1 -0.000048457 -0.000218661 -0.000148177 11 15 -0.000409573 -0.000082528 -0.000220679 12 46 0.001001964 0.001733578 0.000691266 13 6 -0.000113695 -0.000104204 -0.000156069 14 6 0.000454984 -0.000040807 0.000222393 15 6 -0.000082665 0.000135132 -0.000096476 16 6 -0.000118883 0.000146674 -0.000138903 17 1 0.000055751 0.000084245 -0.000012963 18 6 0.000165586 -0.000087318 0.000052210 19 1 -0.000008639 -0.000075012 -0.000075533 20 6 -0.000337549 -0.000182686 -0.000074473 21 1 0.000019436 -0.000075861 0.000035419 22 1 0.000007188 0.000023166 0.000002460 23 1 0.000079732 0.000047041 0.000017564 24 6 0.000035432 0.000036824 -0.000149723 25 6 -0.000096612 -0.000061685 0.000090349 26 6 -0.000046963 -0.000078917 -0.000033932 27 6 -0.000047455 0.000095130 0.000024977 28 1 0.000037810 0.000083921 -0.000025830 29 6 -0.000064464 0.000065481 0.000033440 30 1 -0.000086590 0.000144827 0.000215879 31 6 0.000064661 -0.000083006 0.000037576 32 1 0.000007782 -0.000014559 -0.000043211 33 1 0.000007053 0.000027850 -0.000043387 34 1 0.000014490 0.000009954 -0.000000394 35 6 -0.000428910 -0.000338700 -0.000693182 36 6 0.000077132 0.000256978 0.000423611 37 6 -0.000026131 0.000086207 -0.000058746 38 6 -0.000063825 -0.000055546 -0.000025538 39 1 -0.000019726 0.000069463 -0.000182225 40 6 -0.000034327 0.000121452 -0.000029264 41 1 -0.000065454 0.000105778 0.000338514 42 6 0.000117605 0.000010014 0.000064798 43 1 -0.000011095 -0.000023702 0.000003959 44 1 0.000022816 -0.000049721 0.000011993 45 1 -0.000033127 0.000003470 0.000029395 46 6 0.000153754 -0.000248682 -0.000007863 47 6 -0.000160924 -0.000150762 -0.000039804 48 6 -0.000080553 -0.000003035 0.000183314 49 6 0.000010273 -0.000217681 0.000131325 50 1 -0.000061239 0.000154579 -0.000022618 51 6 -0.000034718 0.000018591 -0.000024308 52 1 0.000129023 -0.000088846 -0.000176660 53 6 0.000050167 0.000056593 -0.000183790 54 1 0.000009852 -0.000012751 0.000035431 55 1 0.000016325 -0.000011451 -0.000006391 56 1 -0.000008590 -0.000011524 -0.000001746 57 6 -0.000400202 -0.000088627 -0.000911103 58 6 -0.000062295 -0.000031986 0.000077774 59 6 -0.000419890 -0.000144266 0.000189441 60 6 0.000019927 -0.000094755 -0.000028881 61 1 0.000104929 -0.000096010 0.000332864 62 6 0.000260926 -0.000098380 -0.000075794 63 1 0.000021836 0.000086001 -0.000071075 64 6 -0.000054718 0.000011970 -0.000035881 65 1 -0.000002300 0.000022437 0.000064693 66 1 -0.000035531 0.000011048 0.000015921 67 1 -0.000009349 0.000029773 -0.000034895 68 35 0.000060036 -0.000348101 -0.000006670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733578 RMS 0.000214944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712264 RMS 0.000147690 Search for a local minimum. Step number 58 out of a maximum of 408 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 54 55 56 57 58 DE= -1.90D-04 DEPred=-1.71D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 8.5017D-02 4.1692D-01 Trust test= 1.11D+00 RLast= 1.39D-01 DXMaxT set to 8.50D-02 ITU= 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00052 0.00140 0.00230 0.00241 Eigenvalues --- 0.00479 0.00643 0.00724 0.01111 0.01329 Eigenvalues --- 0.01401 0.01574 0.01682 0.01787 0.01909 Eigenvalues --- 0.01956 0.01981 0.02023 0.02046 0.02060 Eigenvalues --- 0.02064 0.02077 0.02085 0.02093 0.02099 Eigenvalues --- 0.02104 0.02116 0.02118 0.02125 0.02126 Eigenvalues --- 0.02130 0.02133 0.02135 0.02136 0.02140 Eigenvalues --- 0.02142 0.02145 0.02146 0.02147 0.02149 Eigenvalues --- 0.02154 0.02156 0.02160 0.02165 0.02171 Eigenvalues --- 0.02180 0.02186 0.02191 0.02204 0.02222 Eigenvalues --- 0.02237 0.02272 0.02336 0.02366 0.02658 Eigenvalues --- 0.02723 0.03131 0.03493 0.04123 0.04378 Eigenvalues --- 0.04637 0.04777 0.05340 0.05888 0.06443 Eigenvalues --- 0.07015 0.07681 0.08142 0.08459 0.08636 Eigenvalues --- 0.08878 0.09158 0.09805 0.10461 0.11502 Eigenvalues --- 0.12290 0.12761 0.13773 0.14661 0.15181 Eigenvalues --- 0.15462 0.15701 0.15767 0.15945 0.15977 Eigenvalues --- 0.15993 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16014 0.16017 0.16028 0.16031 0.16080 Eigenvalues --- 0.16101 0.16134 0.16177 0.16355 0.16450 Eigenvalues --- 0.16870 0.17400 0.17852 0.20763 0.21587 Eigenvalues --- 0.21881 0.21904 0.21986 0.21998 0.22002 Eigenvalues --- 0.22011 0.22029 0.22054 0.22079 0.22095 Eigenvalues --- 0.22543 0.22773 0.23091 0.23412 0.23532 Eigenvalues --- 0.23596 0.23810 0.24163 0.24255 0.24888 Eigenvalues --- 0.25412 0.26797 0.27351 0.28046 0.28944 Eigenvalues --- 0.30568 0.33725 0.33985 0.34031 0.34207 Eigenvalues --- 0.34272 0.34561 0.34725 0.34888 0.35025 Eigenvalues --- 0.35046 0.35071 0.35095 0.35126 0.35187 Eigenvalues --- 0.35197 0.35245 0.35266 0.35268 0.35279 Eigenvalues --- 0.35289 0.35373 0.35438 0.35468 0.35482 Eigenvalues --- 0.35529 0.35873 0.36032 0.36162 0.36368 Eigenvalues --- 0.36434 0.37025 0.39698 0.41075 0.41522 Eigenvalues --- 0.41757 0.41831 0.41882 0.41956 0.42063 Eigenvalues --- 0.42143 0.42478 0.43195 0.44810 0.45138 Eigenvalues --- 0.45229 0.45338 0.45525 0.45682 0.45739 Eigenvalues --- 0.45783 0.45979 0.46133 0.46265 0.46286 Eigenvalues --- 0.46313 0.46406 0.46549 0.46610 0.46794 Eigenvalues --- 0.46941 0.47565 0.51714 Eigenvalue 1 is 2.53D-05 Eigenvector: D12 D18 D15 D56 D53 1 -0.53390 -0.52424 -0.51706 0.11388 0.11240 D50 D57 D54 D51 D61 1 0.11059 0.10066 0.09918 0.09737 -0.09235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 RFO step: Lambda=-1.18470156D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.05970 -0.11657 -0.98545 0.04232 Iteration 1 RMS(Cart)= 0.11881927 RMS(Int)= 0.00210628 Iteration 2 RMS(Cart)= 0.00446657 RMS(Int)= 0.00020523 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00020516 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52430 0.00015 -0.00008 0.00009 -0.00004 3.52426 R2 4.31916 0.00000 0.00546 -0.00316 0.00250 4.32166 R3 3.45351 0.00007 0.00077 -0.00201 -0.00124 3.45228 R4 3.45099 -0.00000 0.00015 -0.00152 -0.00137 3.44962 R5 2.06889 -0.00004 -0.00016 -0.00014 -0.00030 2.06859 R6 2.06785 -0.00004 0.00024 -0.00007 0.00016 2.06801 R7 2.90473 -0.00006 -0.00061 0.00157 0.00058 2.90531 R8 2.07113 -0.00003 -0.00023 -0.00013 -0.00036 2.07077 R9 2.07285 -0.00010 -0.00099 0.00038 -0.00062 2.07224 R10 2.90428 -0.00008 0.00026 -0.00082 -0.00056 2.90373 R11 2.06641 0.00002 0.00052 0.00034 0.00086 2.06727 R12 2.06742 0.00003 0.00095 -0.00057 0.00038 2.06779 R13 3.51476 0.00012 -0.00006 -0.00144 -0.00160 3.51315 R14 4.51222 0.00026 0.00975 -0.00338 0.00653 4.51875 R15 3.44875 0.00012 0.00195 0.00060 0.00256 3.45130 R16 3.45986 -0.00030 0.00160 -0.00289 -0.00129 3.45857 R17 3.86489 -0.00009 -0.00180 0.00183 0.00002 3.86492 R18 4.73998 0.00011 0.00194 -0.00312 -0.00118 4.73879 R19 2.64639 0.00038 -0.00065 0.00055 -0.00010 2.64629 R20 2.64966 0.00005 0.00062 0.00074 0.00137 2.65103 R21 2.63619 -0.00006 0.00037 0.00005 0.00043 2.63662 R22 2.05024 0.00010 -0.00014 0.00030 0.00016 2.05040 R23 2.63397 0.00001 -0.00046 -0.00008 -0.00054 2.63343 R24 2.05415 0.00005 0.00004 0.00005 0.00010 2.05425 R25 2.63783 0.00014 -0.00054 0.00005 -0.00049 2.63734 R26 2.05191 0.00001 -0.00003 -0.00001 -0.00005 2.05186 R27 2.63909 -0.00024 0.00042 -0.00029 0.00012 2.63921 R28 2.05169 -0.00002 -0.00006 0.00000 -0.00005 2.05163 R29 2.05181 0.00002 0.00007 0.00001 0.00008 2.05190 R30 2.64966 0.00009 0.00040 0.00020 0.00060 2.65026 R31 2.65254 -0.00025 0.00004 -0.00026 -0.00022 2.65232 R32 2.63563 0.00004 -0.00015 0.00006 -0.00009 2.63554 R33 2.05020 -0.00002 -0.00024 -0.00015 -0.00038 2.04982 R34 2.63213 0.00001 0.00028 -0.00028 -0.00000 2.63213 R35 2.04804 -0.00018 -0.00019 -0.00047 -0.00066 2.04738 R36 2.63642 0.00003 0.00022 0.00009 0.00031 2.63673 R37 2.05192 -0.00002 -0.00005 -0.00001 -0.00006 2.05186 R38 2.63755 -0.00006 -0.00026 -0.00010 -0.00036 2.63719 R39 2.05089 0.00002 0.00004 0.00002 0.00007 2.05096 R40 2.05183 0.00001 0.00008 0.00001 0.00009 2.05192 R41 2.64926 0.00000 -0.00008 0.00002 -0.00004 2.64923 R42 2.65319 -0.00024 0.00035 0.00079 0.00117 2.65436 R43 2.63520 0.00002 0.00072 0.00041 0.00113 2.63633 R44 2.05150 -0.00012 -0.00085 -0.00086 -0.00171 2.04979 R45 2.63318 -0.00002 -0.00060 -0.00031 -0.00091 2.63228 R46 2.04715 -0.00023 -0.00039 -0.00048 -0.00087 2.04628 R47 2.63669 -0.00005 -0.00061 -0.00049 -0.00113 2.63556 R48 2.05212 0.00001 0.00006 0.00001 0.00007 2.05219 R49 2.63717 0.00011 0.00079 0.00007 0.00082 2.63800 R50 2.05160 -0.00001 0.00001 -0.00001 0.00001 2.05161 R51 2.05184 0.00002 0.00016 0.00003 0.00019 2.05203 R52 2.65134 0.00009 -0.00026 -0.00071 -0.00096 2.65038 R53 2.64601 0.00001 0.00091 0.00013 0.00104 2.64706 R54 2.63261 -0.00012 0.00024 -0.00011 0.00013 2.63274 R55 2.05302 -0.00007 -0.00051 -0.00011 -0.00062 2.05240 R56 2.63736 0.00000 -0.00028 -0.00033 -0.00061 2.63675 R57 2.04897 0.00021 0.00084 0.00119 0.00203 2.05100 R58 2.64066 0.00018 -0.00025 0.00025 0.00000 2.64066 R59 2.05212 -0.00000 -0.00004 0.00002 -0.00002 2.05210 R60 2.63551 -0.00004 0.00018 0.00002 0.00020 2.63571 R61 2.05160 0.00001 0.00002 -0.00001 0.00001 2.05161 R62 2.05221 -0.00000 -0.00003 -0.00002 -0.00005 2.05216 R63 2.64143 0.00015 -0.00106 0.00068 -0.00038 2.64105 R64 2.64678 -0.00018 -0.00007 -0.00030 -0.00037 2.64641 R65 2.64530 -0.00001 0.00068 0.00012 0.00079 2.64609 R66 2.04906 0.00029 0.00018 0.00058 0.00076 2.04982 R67 2.63723 0.00022 0.00010 0.00030 0.00040 2.63763 R68 2.05226 0.00006 -0.00018 0.00020 0.00002 2.05228 R69 2.63661 0.00008 -0.00014 0.00003 -0.00011 2.63650 R70 2.05463 -0.00001 0.00007 0.00005 0.00012 2.05476 R71 2.63934 0.00001 0.00026 -0.00011 0.00014 2.63949 R72 2.05423 -0.00001 -0.00005 -0.00001 -0.00006 2.05416 R73 2.05301 0.00001 0.00008 0.00007 0.00015 2.05316 A1 2.04208 0.00005 0.00856 -0.00568 0.00289 2.04497 A2 1.75730 0.00024 -0.00283 0.00706 0.00399 1.76129 A3 1.80771 -0.00023 0.00146 -0.00178 -0.00015 1.80756 A4 1.96269 -0.00051 0.00418 -0.00546 -0.00132 1.96137 A5 2.02097 0.00028 -0.01242 0.00315 -0.00925 2.01172 A6 1.84351 0.00019 0.00173 0.00416 0.00590 1.84941 A7 1.84240 0.00008 -0.00137 0.00275 0.00135 1.84375 A8 1.86629 0.00001 -0.00107 0.00108 0.00020 1.86649 A9 2.04288 -0.00016 0.00210 -0.00396 -0.00212 2.04077 A10 1.85885 -0.00003 0.00119 -0.00033 0.00083 1.85968 A11 1.90688 -0.00001 0.00031 0.00021 0.00059 1.90748 A12 1.93613 0.00011 -0.00120 0.00060 -0.00053 1.93561 A13 1.88217 -0.00003 -0.00184 0.00158 -0.00019 1.88198 A14 1.94139 -0.00003 -0.00046 0.00063 0.00014 1.94153 A15 1.97285 0.00017 0.00345 -0.00147 0.00195 1.97480 A16 1.85059 0.00008 -0.00005 0.00018 0.00013 1.85072 A17 1.89208 -0.00004 -0.00006 0.00009 0.00015 1.89223 A18 1.91960 -0.00015 -0.00127 -0.00087 -0.00223 1.91736 A19 1.93135 -0.00013 -0.00088 0.00265 0.00183 1.93318 A20 1.90786 0.00012 0.00182 -0.00280 -0.00050 1.90736 A21 1.95620 0.00022 0.00223 -0.00296 -0.00169 1.95451 A22 1.87088 0.00003 0.00114 0.00053 0.00153 1.87241 A23 1.88462 -0.00002 0.00189 0.00069 0.00293 1.88755 A24 1.91084 -0.00024 -0.00634 0.00211 -0.00401 1.90683 A25 2.04638 -0.00024 -0.00758 -0.00011 -0.00828 2.03811 A26 1.81622 -0.00041 -0.00532 0.00291 -0.00233 1.81388 A27 1.75211 0.00070 0.00136 0.00273 0.00345 1.75555 A28 2.04984 0.00071 0.02982 0.01152 0.04126 2.09110 A29 1.92891 -0.00040 -0.01408 -0.01590 -0.02974 1.89917 A30 1.83678 -0.00038 -0.00817 -0.00221 -0.01001 1.82676 A31 1.68836 0.00011 -0.00090 0.00372 0.00162 1.68998 A32 1.49052 -0.00002 0.00394 -0.00183 0.00217 1.49269 A33 3.04435 -0.00014 -0.00709 0.00188 -0.00567 3.03868 A34 3.04528 -0.00016 -0.01675 0.00075 -0.01626 3.02902 A35 1.54932 0.00003 0.00684 -0.00521 0.00095 1.55027 A36 1.55404 -0.00012 -0.01107 0.00356 -0.00631 1.54773 A37 2.13420 0.00061 0.00348 0.00318 0.00666 2.14086 A38 2.06095 -0.00062 -0.00355 -0.00234 -0.00589 2.05506 A39 2.08583 0.00000 0.00024 -0.00078 -0.00054 2.08529 A40 2.09646 -0.00022 -0.00062 0.00021 -0.00041 2.09606 A41 2.09401 0.00013 0.00012 0.00082 0.00094 2.09495 A42 2.09260 0.00009 0.00050 -0.00103 -0.00052 2.09208 A43 2.09863 0.00008 0.00031 0.00034 0.00065 2.09928 A44 2.08070 0.00001 -0.00111 0.00039 -0.00072 2.07998 A45 2.10370 -0.00009 0.00076 -0.00075 0.00001 2.10371 A46 2.09689 0.00012 0.00047 0.00025 0.00072 2.09762 A47 2.08917 0.00003 -0.00011 0.00014 0.00004 2.08921 A48 2.09712 -0.00015 -0.00036 -0.00040 -0.00076 2.09635 A49 2.09470 -0.00006 -0.00058 0.00021 -0.00037 2.09433 A50 2.09031 0.00003 0.00062 -0.00030 0.00032 2.09063 A51 2.09809 0.00003 -0.00005 0.00010 0.00004 2.09813 A52 2.09382 0.00008 0.00017 -0.00023 -0.00006 2.09376 A53 2.09538 -0.00013 -0.00027 -0.00038 -0.00065 2.09473 A54 2.09397 0.00005 0.00010 0.00062 0.00071 2.09468 A55 2.10276 0.00005 -0.00031 -0.00002 -0.00034 2.10242 A56 2.09761 -0.00009 -0.00022 0.00019 -0.00004 2.09758 A57 2.08011 0.00005 0.00020 -0.00019 0.00000 2.08011 A58 2.10220 -0.00005 -0.00013 -0.00021 -0.00034 2.10186 A59 2.10260 0.00012 0.00028 0.00056 0.00084 2.10344 A60 2.07836 -0.00007 -0.00015 -0.00035 -0.00050 2.07786 A61 2.09664 0.00003 -0.00024 0.00046 0.00021 2.09685 A62 2.09882 -0.00018 0.00033 -0.00112 -0.00079 2.09803 A63 2.08761 0.00015 -0.00008 0.00066 0.00057 2.08818 A64 2.09540 -0.00004 -0.00002 0.00023 0.00021 2.09561 A65 2.08877 0.00005 0.00020 0.00001 0.00021 2.08897 A66 2.09902 -0.00001 -0.00017 -0.00024 -0.00041 2.09860 A67 2.10159 0.00000 0.00008 -0.00014 -0.00006 2.10153 A68 2.08091 0.00003 -0.00004 0.00009 0.00005 2.08096 A69 2.10054 -0.00004 -0.00005 0.00005 0.00000 2.10054 A70 2.09029 0.00001 0.00013 -0.00014 -0.00000 2.09028 A71 2.09569 -0.00000 -0.00011 0.00007 -0.00004 2.09565 A72 2.09719 -0.00001 -0.00002 0.00007 0.00004 2.09723 A73 2.11632 -0.00059 0.00233 0.00534 0.00742 2.12374 A74 2.08375 0.00042 -0.00094 -0.00385 -0.00506 2.07870 A75 2.07832 0.00018 0.00109 -0.00104 -0.00008 2.07824 A76 2.10297 -0.00006 -0.00063 0.00055 -0.00003 2.10294 A77 2.10535 -0.00013 -0.00064 0.00113 0.00045 2.10580 A78 2.07485 0.00019 0.00129 -0.00167 -0.00041 2.07444 A79 2.09794 -0.00009 -0.00070 0.00050 -0.00014 2.09780 A80 2.09021 -0.00007 -0.00067 -0.00038 -0.00108 2.08913 A81 2.09481 0.00016 0.00143 -0.00013 0.00127 2.09608 A82 2.09620 -0.00008 -0.00020 0.00021 0.00001 2.09621 A83 2.08870 0.00006 0.00004 -0.00032 -0.00029 2.08841 A84 2.09829 0.00002 0.00017 0.00011 0.00028 2.09857 A85 2.10115 -0.00001 0.00003 0.00028 0.00032 2.10146 A86 2.08482 0.00004 0.00040 -0.00022 0.00019 2.08501 A87 2.09718 -0.00003 -0.00043 -0.00006 -0.00049 2.09669 A88 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0.03035 -2.14739 D17 0.87462 0.00015 0.02119 -0.00674 0.01426 0.88888 D18 0.80961 0.00011 -0.12113 0.01593 -0.10508 0.70453 D19 -1.34517 0.00007 -0.01611 -0.00461 -0.02082 -1.36599 D20 1.72469 0.00011 -0.01336 -0.00354 -0.01700 1.70768 D21 2.75104 0.00011 -0.02676 0.00056 -0.02616 2.72488 D22 -0.46229 0.00016 -0.02401 0.00163 -0.02235 -0.48464 D23 0.53114 -0.00004 -0.01506 -0.00285 -0.01784 0.51330 D24 -2.68219 -0.00000 -0.01231 -0.00178 -0.01403 -2.69621 D25 -0.57919 0.00001 -0.00918 0.00676 -0.00253 -0.58172 D26 2.64199 -0.00002 -0.00419 0.00704 0.00274 2.64473 D27 1.68019 0.00009 -0.00549 0.00005 -0.00538 1.67481 D28 -1.38182 0.00006 -0.00050 0.00033 -0.00011 -1.38192 D29 -2.41881 -0.00023 -0.00718 -0.00165 -0.00878 -2.42759 D30 0.80237 -0.00026 -0.00219 -0.00137 -0.00351 0.79886 D31 -2.83445 -0.00002 -0.02334 0.01605 -0.00742 -2.84187 D32 -0.81219 0.00005 -0.02473 0.01755 -0.00730 -0.81949 D33 1.35741 -0.00004 -0.02414 0.01578 -0.00868 1.34873 D34 1.35728 -0.00001 -0.02324 0.01501 -0.00820 1.34908 D35 -2.90364 0.00005 -0.02463 0.01651 -0.00808 -2.91172 D36 -0.73404 -0.00004 -0.02404 0.01473 -0.00945 -0.74350 D37 -0.68680 -0.00004 -0.02418 0.01493 -0.00926 -0.69606 D38 1.33546 0.00003 -0.02557 0.01642 -0.00914 1.32632 D39 -2.77812 -0.00006 -0.02498 0.01465 -0.01052 -2.78864 D40 2.78683 -0.00003 -0.01727 -0.00309 -0.02012 2.76670 D41 0.73028 -0.00006 -0.01926 -0.00361 -0.02278 0.70750 D42 -1.39155 0.00001 -0.01397 -0.00239 -0.01626 -1.40781 D43 0.70120 -0.00006 -0.01707 -0.00422 -0.02120 0.68000 D44 -1.35535 -0.00010 -0.01906 -0.00474 -0.02385 -1.37920 D45 2.80601 -0.00003 -0.01377 -0.00352 -0.01733 2.78867 D46 -1.31490 -0.00006 -0.01630 -0.00402 -0.02023 -1.33513 D47 2.91173 -0.00009 -0.01828 -0.00454 -0.02288 2.88885 D48 0.78991 -0.00002 -0.01299 -0.00332 -0.01636 0.77354 D49 0.64633 -0.00009 0.05805 -0.01971 0.03873 0.68506 D50 2.94259 0.00033 0.08822 -0.00131 0.08705 3.02964 D51 -1.44258 0.00004 0.07843 -0.00196 0.07683 -1.36575 D52 2.77802 -0.00012 0.05965 -0.01781 0.04195 2.81997 D53 -1.20891 0.00030 0.08982 0.00059 0.09027 -1.11863 D54 0.68910 0.00000 0.08003 -0.00006 0.08006 0.76916 D55 -1.47379 -0.00022 0.05864 -0.01566 0.04324 -1.43055 D56 0.82248 0.00019 0.08882 0.00274 0.09156 0.91403 D57 2.72049 -0.00010 0.07903 0.00209 0.08134 2.80183 D58 -0.02312 -0.00010 -0.06164 0.02230 -0.03962 -0.06274 D59 -1.98677 -0.00033 -0.01276 -0.00215 -0.01471 -2.00148 D60 3.13339 -0.00006 -0.04624 0.01969 -0.02518 3.10821 D61 -2.20708 0.00005 -0.07560 0.00658 -0.06975 -2.27683 D62 2.11246 -0.00018 -0.02672 -0.01787 -0.04485 2.06761 D63 0.94943 0.00009 -0.06020 0.00397 -0.05532 0.89412 D64 1.96937 0.00036 -0.07534 0.01413 -0.06144 1.90793 D65 0.00573 0.00013 -0.02646 -0.01033 -0.03654 -0.03081 D66 -1.15730 0.00040 -0.05995 0.01152 -0.04701 -1.20431 D67 -0.71942 0.00022 0.07817 0.01863 0.09650 -0.62292 D68 2.52826 0.00001 0.05384 0.01372 0.06724 2.59550 D69 1.57482 0.00008 0.08628 0.03027 0.11675 1.69157 D70 -1.46068 -0.00013 0.06196 0.02535 0.08749 -1.37319 D71 -2.55417 -0.00027 0.08136 0.01537 0.09686 -2.45730 D72 0.69351 -0.00048 0.05703 0.01046 0.06761 0.76112 D73 -1.08013 0.00002 -0.03349 -0.02083 -0.05440 -1.13453 D74 2.01233 0.00017 -0.03402 -0.01467 -0.04878 1.96355 D75 3.03106 0.00009 -0.01849 -0.01467 -0.03297 2.99810 D76 -0.15967 0.00023 -0.01902 -0.00851 -0.02735 -0.18702 D77 0.80161 -0.00029 -0.04105 -0.01738 -0.05853 0.74309 D78 -2.38912 -0.00014 -0.04159 -0.01122 -0.05291 -2.44202 D79 1.40802 -0.00027 -0.00458 -0.01129 -0.01517 1.39286 D80 -1.72019 -0.00029 -0.00954 -0.01033 -0.01917 -1.73936 D81 -2.90270 -0.00002 -0.05193 0.01326 -0.03851 -2.94120 D82 0.25227 -0.00004 -0.05689 0.01422 -0.04251 0.20977 D83 -1.73988 -0.00029 -0.01786 -0.00897 -0.02770 -1.76757 D84 1.41509 -0.00031 -0.02283 -0.00801 -0.03170 1.38339 D85 3.07535 -0.00001 0.00444 -0.00126 0.00320 3.07855 D86 -0.08202 -0.00000 0.00455 -0.00071 0.00385 -0.07817 D87 0.00648 -0.00002 0.00181 -0.00228 -0.00047 0.00601 D88 3.13230 -0.00002 0.00191 -0.00173 0.00018 3.13248 D89 -3.07228 -0.00004 -0.00290 0.00066 -0.00222 -3.07450 D90 0.08821 -0.00000 -0.00001 0.00130 0.00130 0.08951 D91 -0.00038 0.00002 -0.00008 0.00187 0.00179 0.00141 D92 -3.12307 0.00006 0.00281 0.00250 0.00531 -3.11777 D93 -0.00662 0.00000 -0.00182 0.00098 -0.00084 -0.00746 D94 3.13288 0.00001 -0.00154 0.00089 -0.00065 3.13223 D95 -3.13245 -0.00000 -0.00192 0.00042 -0.00150 -3.13395 D96 0.00705 0.00001 -0.00165 0.00033 -0.00131 0.00574 D97 -0.00560 -0.00000 -0.00164 -0.00016 -0.00179 -0.00740 D98 -3.13292 -0.00000 -0.00007 -0.00084 -0.00091 -3.13383 D99 3.11684 -0.00004 -0.00459 -0.00079 -0.00537 3.11147 D100 -0.01048 -0.00004 -0.00302 -0.00147 -0.00449 -0.01497 D101 0.00062 0.00002 0.00009 0.00074 0.00083 0.00145 D102 3.13735 0.00000 -0.00022 0.00024 0.00003 3.13738 D103 -3.13888 0.00001 -0.00018 0.00083 0.00065 -3.13823 D104 -0.00214 -0.00001 -0.00049 0.00033 -0.00016 -0.00230 D105 0.00549 -0.00002 0.00164 -0.00115 0.00048 0.00597 D106 -3.13125 -0.00000 0.00195 -0.00065 0.00129 -3.12996 D107 3.13274 -0.00002 0.00006 -0.00047 -0.00041 3.13234 D108 -0.00399 -0.00000 0.00037 0.00003 0.00041 -0.00359 D109 -3.07523 -0.00002 0.00604 0.00078 0.00682 -3.06840 D110 0.05813 -0.00002 0.00640 0.00157 0.00797 0.06610 D111 -0.01243 0.00001 0.00108 0.00052 0.00160 -0.01082 D112 3.12093 0.00001 0.00144 0.00131 0.00275 3.12368 D113 3.08262 0.00003 -0.00565 -0.00149 -0.00715 3.07548 D114 -0.04209 -0.00003 -0.00604 -0.00107 -0.00711 -0.04920 D115 0.01959 -0.00001 -0.00071 -0.00122 -0.00193 0.01766 D116 -3.10513 -0.00007 -0.00109 -0.00080 -0.00189 -3.10702 D117 -0.00059 -0.00002 -0.00044 0.00036 -0.00008 -0.00067 D118 -3.14107 -0.00002 -0.00112 0.00049 -0.00063 3.14149 D119 -3.13406 -0.00001 -0.00079 -0.00042 -0.00121 -3.13527 D120 0.00864 -0.00001 -0.00147 -0.00029 -0.00176 0.00688 D121 -0.01384 0.00001 -0.00032 0.00105 0.00073 -0.01310 D122 -3.13725 -0.00000 0.00023 0.00094 0.00118 -3.13607 D123 3.11099 0.00007 0.00007 0.00062 0.00069 3.11167 D124 -0.01243 0.00006 0.00062 0.00051 0.00113 -0.01130 D125 0.00656 0.00002 -0.00059 -0.00054 -0.00114 0.00542 D126 3.14130 0.00001 -0.00012 -0.00073 -0.00085 3.14045 D127 -3.13615 0.00002 0.00009 -0.00067 -0.00058 -3.13674 D128 -0.00141 0.00001 0.00056 -0.00086 -0.00030 -0.00171 D129 0.00066 -0.00001 0.00098 -0.00017 0.00081 0.00146 D130 -3.13408 -0.00001 0.00051 0.00002 0.00052 -3.13356 D131 3.12387 -0.00000 0.00042 -0.00006 0.00036 3.12423 D132 -0.01087 0.00001 -0.00005 0.00013 0.00008 -0.01079 D133 -3.05971 -0.00013 -0.01953 -0.00080 -0.02044 -3.08015 D134 0.07611 -0.00015 -0.01638 0.00122 -0.01525 0.06087 D135 -0.02388 0.00009 0.00458 0.00393 0.00851 -0.01536 D136 3.11194 0.00007 0.00772 0.00595 0.01371 3.12565 D137 3.06194 0.00008 0.01984 0.00122 0.02095 3.08289 D138 -0.05665 -0.00003 0.01676 0.00185 0.01852 -0.03814 D139 0.02411 -0.00007 -0.00404 -0.00398 -0.00801 0.01610 D140 -3.09449 -0.00019 -0.00712 -0.00335 -0.01044 -3.10493 D141 0.00833 -0.00005 -0.00212 -0.00140 -0.00354 0.00480 D142 -3.13444 -0.00003 -0.00123 0.00022 -0.00101 -3.13545 D143 -3.12759 -0.00003 -0.00520 -0.00341 -0.00864 -3.13623 D144 0.01283 -0.00000 -0.00431 -0.00178 -0.00611 0.00672 D145 -0.00888 0.00001 0.00105 0.00153 0.00256 -0.00632 D146 -3.14138 -0.00000 0.00017 0.00114 0.00130 -3.14008 D147 3.10965 0.00012 0.00411 0.00089 0.00496 3.11462 D148 -0.02285 0.00011 0.00322 0.00050 0.00371 -0.01914 D149 0.00722 -0.00002 -0.00095 -0.00109 -0.00203 0.00519 D150 3.14001 0.00004 0.00101 0.00067 0.00168 -3.14149 D151 -3.13318 -0.00004 -0.00185 -0.00272 -0.00457 -3.13776 D152 -0.00039 0.00001 0.00011 -0.00097 -0.00086 -0.00125 D153 -0.00694 0.00004 0.00148 0.00102 0.00251 -0.00442 D154 -3.13972 -0.00002 -0.00048 -0.00073 -0.00120 -3.14093 D155 3.12550 0.00005 0.00238 0.00142 0.00378 3.12928 D156 -0.00729 -0.00001 0.00041 -0.00034 0.00006 -0.00722 D157 3.08585 0.00014 0.00121 0.00585 0.00707 3.09292 D158 -0.07707 0.00013 0.00391 0.00367 0.00759 -0.06948 D159 -0.00656 0.00000 0.00175 -0.00014 0.00160 -0.00496 D160 3.11371 -0.00000 0.00445 -0.00232 0.00212 3.11583 D161 -3.08041 -0.00015 -0.00142 -0.00641 -0.00781 -3.08822 D162 0.08858 -0.00006 -0.00431 -0.00475 -0.00905 0.07954 D163 0.01291 -0.00000 -0.00183 -0.00028 -0.00211 0.01080 D164 -3.10128 0.00009 -0.00473 0.00138 -0.00335 -3.10463 D165 -0.00362 0.00000 -0.00015 0.00052 0.00037 -0.00325 D166 3.13327 0.00000 0.00074 -0.00103 -0.00029 3.13298 D167 -3.12389 0.00001 -0.00288 0.00274 -0.00014 -3.12403 D168 0.01300 0.00001 -0.00199 0.00119 -0.00080 0.01220 D169 -0.00911 -0.00000 0.00033 0.00033 0.00067 -0.00844 D170 -3.13769 0.00003 -0.00014 0.00141 0.00127 -3.13642 D171 3.10472 -0.00009 0.00329 -0.00138 0.00192 3.10664 D172 -0.02386 -0.00006 0.00282 -0.00030 0.00252 -0.02134 D173 0.00751 -0.00001 -0.00136 -0.00047 -0.00184 0.00567 D174 3.14063 -0.00001 -0.00067 -0.00141 -0.00208 3.13854 D175 -3.12937 -0.00001 -0.00225 0.00107 -0.00117 -3.13054 D176 0.00375 -0.00001 -0.00156 0.00014 -0.00142 0.00233 D177 -0.00115 0.00001 0.00127 0.00005 0.00132 0.00017 D178 -3.13426 0.00001 0.00058 0.00099 0.00157 -3.13269 D179 3.12736 -0.00002 0.00174 -0.00102 0.00072 3.12807 D180 -0.00575 -0.00002 0.00105 -0.00008 0.00096 -0.00479 D181 -3.10284 -0.00005 -0.00420 -0.00263 -0.00684 -3.10969 D182 0.02420 -0.00014 -0.00416 -0.00750 -0.01168 0.01252 D183 0.02526 -0.00002 0.00074 -0.00358 -0.00283 0.02243 D184 -3.13088 -0.00011 0.00078 -0.00845 -0.00767 -3.13854 D185 3.10904 0.00004 0.00315 0.00144 0.00458 3.11362 D186 -0.02466 0.00003 0.00320 0.00274 0.00592 -0.01874 D187 -0.01985 0.00003 -0.00161 0.00239 0.00078 -0.01907 D188 3.12963 0.00002 -0.00156 0.00368 0.00212 3.13175 D189 -0.00890 -0.00000 0.00046 0.00183 0.00228 -0.00662 D190 3.13381 -0.00004 -0.00073 0.00099 0.00026 3.13407 D191 -3.13615 0.00008 0.00041 0.00661 0.00702 -3.12914 D192 0.00656 0.00005 -0.00077 0.00577 0.00499 0.01155 D193 -0.00205 -0.00000 0.00129 0.00057 0.00186 -0.00020 D194 -3.13677 -0.00001 0.00036 0.00016 0.00052 -3.13624 D195 3.13171 0.00001 0.00125 -0.00071 0.00053 3.13224 D196 -0.00301 0.00000 0.00032 -0.00111 -0.00080 -0.00381 D197 -0.01330 0.00004 -0.00078 0.00118 0.00040 -0.01290 D198 3.13842 0.00000 0.00075 -0.00042 0.00033 3.13875 D199 3.12716 0.00007 0.00041 0.00203 0.00244 3.12960 D200 -0.00430 0.00003 0.00194 0.00043 0.00237 -0.00193 D201 0.01871 -0.00003 -0.00009 -0.00236 -0.00245 0.01627 D202 -3.13302 0.00000 -0.00162 -0.00076 -0.00237 -3.13539 D203 -3.12978 -0.00002 0.00084 -0.00195 -0.00111 -3.13089 D204 0.00167 0.00001 -0.00068 -0.00034 -0.00103 0.00064 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.733782 0.001800 NO RMS Displacement 0.118603 0.001200 NO Predicted change in Energy=-2.693719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.480598 -0.244704 -1.139587 2 6 0 -0.801784 -0.310777 -2.875359 3 1 0 -0.681266 -1.374304 -3.104802 4 1 0 -1.586713 0.064380 -3.539239 5 6 0 0.527620 0.417836 -3.131255 6 1 0 0.632473 0.554416 -4.213448 7 1 0 0.518285 1.425259 -2.698243 8 6 0 1.750502 -0.359026 -2.619260 9 1 0 2.660464 -0.030083 -3.129654 10 1 0 1.620842 -1.423001 -2.839451 11 15 0 2.000057 -0.137469 -0.790375 12 46 0 0.033047 -0.103506 0.568911 13 6 0 -2.446559 -1.794402 -1.086717 14 6 0 -3.711051 -1.917233 -1.675759 15 6 0 -1.847185 -2.917849 -0.497949 16 6 0 -4.369620 -3.147244 -1.668775 17 1 0 -4.186627 -1.052241 -2.126199 18 6 0 -2.503875 -4.146970 -0.500518 19 1 0 -0.875414 -2.811877 -0.022417 20 6 0 -3.767945 -4.262027 -1.083106 21 1 0 -5.353641 -3.233232 -2.119626 22 1 0 -2.035738 -5.009491 -0.036195 23 1 0 -4.284559 -5.217041 -1.075715 24 6 0 -2.704656 1.107729 -1.209716 25 6 0 -2.494509 2.214216 -2.045426 26 6 0 -3.815651 1.099108 -0.352066 27 6 0 -3.385405 3.287189 -2.034171 28 1 0 -1.633916 2.251008 -2.704696 29 6 0 -4.706614 2.169741 -0.350893 30 1 0 -3.976361 0.267473 0.323486 31 6 0 -4.495316 3.265475 -1.188902 32 1 0 -3.211066 4.137816 -2.686092 33 1 0 -5.557927 2.150049 0.322011 34 1 0 -5.188374 4.101297 -1.179333 35 6 0 3.360769 -1.287935 -0.389813 36 6 0 3.491227 -2.526540 -1.033390 37 6 0 4.245128 -0.963633 0.652166 38 6 0 4.496817 -3.417310 -0.657113 39 1 0 2.812941 -2.809383 -1.831206 40 6 0 5.247968 -1.856318 1.023258 41 1 0 4.132082 -0.024344 1.178959 42 6 0 5.379256 -3.082903 0.369822 43 1 0 4.589109 -4.370788 -1.168681 44 1 0 5.924082 -1.594124 1.831213 45 1 0 6.162032 -3.776210 0.662631 46 6 0 2.770824 1.522133 -0.754827 47 6 0 4.031153 1.758499 -1.322950 48 6 0 2.058876 2.588897 -0.191551 49 6 0 4.566957 3.044502 -1.331858 50 1 0 4.599759 0.932522 -1.740116 51 6 0 2.594487 3.877207 -0.207881 52 1 0 1.099474 2.396359 0.277971 53 6 0 3.847112 4.105952 -0.777047 54 1 0 5.546820 3.218982 -1.766212 55 1 0 2.037863 4.697221 0.235311 56 1 0 4.267552 5.107206 -0.782332 57 6 0 -1.597040 0.144547 1.778967 58 6 0 -2.400257 -0.909858 2.222031 59 6 0 -1.922619 1.449362 2.169644 60 6 0 -3.524758 -0.662701 3.018972 61 1 0 -2.172694 -1.931991 1.939061 62 6 0 -3.040642 1.698196 2.967321 63 1 0 -1.307464 2.283391 1.844955 64 6 0 -3.852748 0.642331 3.387514 65 1 0 -4.142590 -1.494355 3.349007 66 1 0 -3.280435 2.718237 3.256491 67 1 0 -4.726730 0.834550 4.003683 68 35 0 1.497227 0.129287 2.591373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1141098 0.0688663 0.0636595 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5581.4291342440 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5581.2078290135 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24988 LenP2D= 76154. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.81D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999926 -0.009935 0.001102 -0.006904 Ang= -1.39 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36180414 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24988 LenP2D= 76154. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000118841 -0.000339100 -0.000277978 2 6 -0.000022916 0.000101886 0.000087206 3 1 -0.000025993 -0.000025466 0.000051764 4 1 0.000003076 -0.000079904 -0.000027383 5 6 0.000084580 0.000151948 0.000139502 6 1 -0.000012793 -0.000003618 0.000051155 7 1 0.000119338 -0.000015679 -0.000003396 8 6 -0.000181792 -0.000190908 0.000020635 9 1 0.000012650 0.000049144 -0.000030687 10 1 -0.000038618 -0.000020851 -0.000049882 11 15 -0.000392545 -0.000461621 0.000114661 12 46 0.000891467 0.000828500 0.000780178 13 6 -0.000141476 -0.000482869 0.000073437 14 6 0.000247052 0.000115400 0.000243413 15 6 0.000077049 0.000355718 -0.000091030 16 6 -0.000060219 0.000273172 -0.000123856 17 1 -0.000019300 0.000068457 -0.000107539 18 6 0.000244932 -0.000112508 0.000073917 19 1 -0.000024632 -0.000066198 0.000027491 20 6 -0.000272466 -0.000212435 -0.000048571 21 1 0.000026826 -0.000008879 0.000027530 22 1 0.000001541 0.000010563 -0.000027951 23 1 -0.000006183 0.000024503 0.000007168 24 6 0.000163162 0.000207862 -0.000139000 25 6 0.000137240 -0.000102744 0.000028046 26 6 -0.000065341 0.000031245 -0.000015026 27 6 0.000015341 0.000026825 -0.000046743 28 1 -0.000034117 0.000015943 -0.000030249 29 6 0.000020845 -0.000038716 -0.000025874 30 1 -0.000027429 -0.000061526 0.000052339 31 6 -0.000018439 0.000052046 0.000046166 32 1 -0.000010596 0.000000379 0.000005664 33 1 0.000003320 0.000023408 -0.000011819 34 1 -0.000004412 -0.000011806 0.000017797 35 6 -0.000185509 -0.000000500 -0.000273210 36 6 -0.000085060 0.000019574 0.000024610 37 6 0.000010499 0.000101428 0.000050577 38 6 0.000073338 0.000031308 0.000058173 39 1 0.000231099 0.000006840 0.000063937 40 6 -0.000085743 -0.000080182 0.000079807 41 1 0.000019237 0.000020806 0.000049199 42 6 -0.000019058 -0.000043022 -0.000106213 43 1 -0.000001185 0.000002035 -0.000014704 44 1 0.000005351 0.000010241 0.000000561 45 1 0.000025590 0.000010865 0.000000548 46 6 0.000141881 0.000198291 -0.000417523 47 6 0.000042149 -0.000015995 0.000087495 48 6 -0.000004078 0.000044889 0.000066093 49 6 -0.000071751 -0.000083112 0.000084925 50 1 0.000019013 -0.000012077 0.000109135 51 6 -0.000036916 0.000074988 -0.000011511 52 1 -0.000348855 0.000162685 -0.000003425 53 6 0.000001469 0.000002973 -0.000075377 54 1 -0.000020166 0.000012089 0.000019902 55 1 0.000007839 -0.000009742 -0.000012697 56 1 -0.000008144 0.000011596 0.000001367 57 6 -0.000670696 0.000085196 -0.000468845 58 6 0.000321173 -0.000167345 -0.000000269 59 6 0.000219299 -0.000046203 -0.000019906 60 6 -0.000098537 0.000019878 0.000183659 61 1 -0.000109362 0.000057632 -0.000068715 62 6 0.000125158 -0.000049806 0.000106226 63 1 -0.000041768 -0.000073749 0.000017006 64 6 -0.000020201 -0.000016152 -0.000104526 65 1 -0.000021337 0.000061903 -0.000001139 66 1 -0.000040566 0.000017799 -0.000011439 67 1 -0.000011754 0.000010550 0.000048489 68 35 0.000067281 -0.000467854 -0.000253293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891467 RMS 0.000168567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203686 RMS 0.000139339 Search for a local minimum. Step number 59 out of a maximum of 408 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 DE= 1.09D-04 DEPred=-2.69D-05 R=-4.05D+00 Trust test=-4.05D+00 RLast= 4.33D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00015 0.00000 0.00025 0.00172 0.00277 Eigenvalues --- 0.00449 0.00607 0.00816 0.01191 0.01306 Eigenvalues --- 0.01402 0.01555 0.01650 0.01727 0.01839 Eigenvalues --- 0.01905 0.01980 0.02027 0.02032 0.02053 Eigenvalues --- 0.02061 0.02077 0.02082 0.02088 0.02100 Eigenvalues --- 0.02103 0.02112 0.02117 0.02123 0.02125 Eigenvalues --- 0.02128 0.02133 0.02134 0.02135 0.02138 Eigenvalues --- 0.02140 0.02142 0.02144 0.02146 0.02149 Eigenvalues --- 0.02152 0.02154 0.02158 0.02164 0.02165 Eigenvalues --- 0.02174 0.02185 0.02190 0.02206 0.02216 Eigenvalues --- 0.02232 0.02276 0.02309 0.02451 0.02618 Eigenvalues --- 0.02745 0.02999 0.03174 0.04003 0.04414 Eigenvalues --- 0.04655 0.04762 0.05863 0.05919 0.06401 Eigenvalues --- 0.06951 0.07636 0.08132 0.08302 0.08619 Eigenvalues --- 0.08805 0.09153 0.09742 0.10263 0.10952 Eigenvalues --- 0.12307 0.13049 0.13693 0.14521 0.14711 Eigenvalues --- 0.15526 0.15696 0.15923 0.15945 0.15972 Eigenvalues --- 0.15984 0.15996 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16009 0.16016 0.16017 0.16031 0.16046 Eigenvalues --- 0.16134 0.16144 0.16224 0.16474 0.16591 Eigenvalues --- 0.16921 0.17541 0.17967 0.20796 0.21392 Eigenvalues --- 0.21761 0.21885 0.21984 0.21999 0.22003 Eigenvalues --- 0.22012 0.22027 0.22050 0.22073 0.22090 Eigenvalues --- 0.22403 0.22973 0.23011 0.23379 0.23500 Eigenvalues --- 0.23542 0.23761 0.24081 0.24463 0.24730 Eigenvalues --- 0.25497 0.26954 0.27208 0.28358 0.29092 Eigenvalues --- 0.33559 0.33966 0.34009 0.34181 0.34214 Eigenvalues --- 0.34267 0.34571 0.34772 0.35003 0.35040 Eigenvalues --- 0.35070 0.35095 0.35123 0.35157 0.35187 Eigenvalues --- 0.35240 0.35266 0.35267 0.35270 0.35283 Eigenvalues --- 0.35306 0.35433 0.35439 0.35471 0.35493 Eigenvalues --- 0.35552 0.35942 0.35987 0.36202 0.36450 Eigenvalues --- 0.36501 0.39026 0.40839 0.41297 0.41482 Eigenvalues --- 0.41720 0.41826 0.41900 0.41960 0.42063 Eigenvalues --- 0.42502 0.42630 0.44380 0.44907 0.45211 Eigenvalues --- 0.45289 0.45461 0.45522 0.45718 0.45748 Eigenvalues --- 0.45888 0.46018 0.46123 0.46239 0.46297 Eigenvalues --- 0.46360 0.46403 0.46586 0.46621 0.46766 Eigenvalues --- 0.46932 0.52102 1.89437 Eigenvalue 2 is 2.95D-06 Eigenvector: D71 D69 D67 D72 D70 1 -0.33034 -0.31760 -0.29611 -0.29253 -0.27978 D74 D78 D68 D73 D77 1 0.26840 0.26736 -0.25829 0.23101 0.22997 Use linear search instead of GDIIS. Linear search step of 0.063 exceeds DXMaxT= 0.050 but not scaled. RFO step: Lambda=-3.65868437D-04 EMin=-1.53580534D-04 Quartic linear search produced a step of -0.84260. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.11606202 RMS(Int)= 0.00393910 Iteration 2 RMS(Cart)= 0.01269988 RMS(Int)= 0.00031948 Iteration 3 RMS(Cart)= 0.00009077 RMS(Int)= 0.00031691 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52426 0.00014 0.00004 -0.00002 -0.00019 3.52406 R2 4.32166 -0.00013 -0.00210 -0.00227 -0.00424 4.31742 R3 3.45228 0.00010 0.00104 0.00186 0.00290 3.45517 R4 3.44962 0.00024 0.00115 -0.00085 0.00030 3.44993 R5 2.06859 0.00005 0.00025 -0.00007 0.00018 2.06877 R6 2.06801 -0.00006 -0.00014 0.00004 -0.00010 2.06791 R7 2.90531 -0.00005 -0.00049 -0.00053 -0.00154 2.90378 R8 2.07077 0.00004 0.00030 -0.00009 0.00021 2.07098 R9 2.07224 -0.00002 0.00052 -0.00109 -0.00057 2.07166 R10 2.90373 0.00022 0.00047 0.00033 0.00086 2.90459 R11 2.06727 0.00000 -0.00073 -0.00054 -0.00127 2.06600 R12 2.06779 -0.00003 -0.00032 0.00076 0.00045 2.06824 R13 3.51315 0.00004 0.00135 0.00142 0.00281 3.51596 R14 4.51875 0.00057 -0.00551 -0.00673 -0.01194 4.50681 R15 3.45130 -0.00008 -0.00216 -0.00140 -0.00356 3.44775 R16 3.45857 0.00051 0.00109 -0.00121 -0.00013 3.45845 R17 3.86492 -0.00006 -0.00002 0.00333 0.00331 3.86823 R18 4.73879 0.00033 0.00100 -0.00045 0.00055 4.73934 R19 2.64629 0.00016 0.00008 0.00115 0.00124 2.64753 R20 2.65103 -0.00022 -0.00115 -0.00073 -0.00188 2.64915 R21 2.63662 -0.00015 -0.00036 -0.00007 -0.00043 2.63619 R22 2.05040 0.00007 -0.00014 0.00017 0.00004 2.05044 R23 2.63343 0.00010 0.00045 -0.00004 0.00042 2.63385 R24 2.05425 0.00003 -0.00008 -0.00010 -0.00018 2.05407 R25 2.63734 0.00022 0.00041 0.00042 0.00083 2.63817 R26 2.05186 0.00003 0.00004 0.00001 0.00005 2.05192 R27 2.63921 -0.00019 -0.00010 -0.00041 -0.00051 2.63870 R28 2.05163 -0.00001 0.00005 -0.00001 0.00003 2.05166 R29 2.05190 -0.00002 -0.00007 0.00008 0.00001 2.05190 R30 2.65026 -0.00009 -0.00050 0.00010 -0.00040 2.64986 R31 2.65232 -0.00006 0.00018 0.00012 0.00031 2.65263 R32 2.63554 0.00002 0.00008 0.00039 0.00046 2.63600 R33 2.04982 0.00001 0.00032 -0.00009 0.00024 2.05005 R34 2.63213 0.00002 0.00000 0.00025 0.00025 2.63238 R35 2.04738 0.00005 0.00056 0.00011 0.00067 2.04805 R36 2.63673 -0.00003 -0.00026 -0.00012 -0.00039 2.63634 R37 2.05186 0.00000 0.00005 -0.00004 0.00000 2.05187 R38 2.63719 0.00003 0.00030 0.00009 0.00040 2.63759 R39 2.05096 0.00001 -0.00005 0.00001 -0.00005 2.05091 R40 2.05192 -0.00002 -0.00007 0.00009 0.00002 2.05193 R41 2.64923 0.00002 0.00003 -0.00073 -0.00069 2.64853 R42 2.65436 -0.00011 -0.00099 -0.00170 -0.00268 2.65168 R43 2.63633 -0.00004 -0.00095 -0.00101 -0.00197 2.63437 R44 2.04979 0.00020 0.00144 -0.00037 0.00107 2.05087 R45 2.63228 0.00009 0.00076 0.00050 0.00127 2.63354 R46 2.04628 -0.00003 0.00074 0.00040 0.00113 2.04742 R47 2.63556 0.00009 0.00095 0.00062 0.00157 2.63713 R48 2.05219 -0.00002 -0.00006 0.00009 0.00003 2.05222 R49 2.63800 -0.00002 -0.00069 -0.00012 -0.00082 2.63718 R50 2.05161 -0.00001 -0.00001 -0.00008 -0.00009 2.05152 R51 2.05203 -0.00003 -0.00016 0.00005 -0.00011 2.05192 R52 2.65038 0.00007 0.00081 0.00138 0.00219 2.65257 R53 2.64706 -0.00000 -0.00088 0.00083 -0.00004 2.64701 R54 2.63274 -0.00003 -0.00011 -0.00001 -0.00011 2.63263 R55 2.05240 0.00008 0.00052 -0.00024 0.00028 2.05268 R56 2.63675 0.00011 0.00051 -0.00019 0.00032 2.63707 R57 2.05100 -0.00036 -0.00171 0.00004 -0.00167 2.04933 R58 2.64066 0.00003 -0.00000 -0.00035 -0.00035 2.64031 R59 2.05210 0.00003 0.00002 -0.00008 -0.00007 2.05204 R60 2.63571 -0.00000 -0.00017 -0.00013 -0.00030 2.63541 R61 2.05161 0.00001 -0.00001 -0.00002 -0.00003 2.05158 R62 2.05216 0.00001 0.00004 -0.00002 0.00002 2.05219 R63 2.64105 0.00012 0.00032 0.00049 0.00080 2.64185 R64 2.64641 -0.00010 0.00031 0.00061 0.00092 2.64733 R65 2.64609 -0.00022 -0.00067 -0.00023 -0.00090 2.64520 R66 2.04982 -0.00008 -0.00064 -0.00043 -0.00107 2.04875 R67 2.63763 0.00002 -0.00034 0.00067 0.00034 2.63797 R68 2.05228 -0.00003 -0.00002 0.00032 0.00030 2.05259 R69 2.63650 -0.00002 0.00009 0.00016 0.00026 2.63675 R70 2.05476 -0.00006 -0.00010 0.00005 -0.00006 2.05470 R71 2.63949 -0.00003 -0.00012 -0.00034 -0.00047 2.63902 R72 2.05416 0.00001 0.00005 0.00005 0.00010 2.05427 R73 2.05316 -0.00004 -0.00013 0.00009 -0.00004 2.05312 A1 2.04497 -0.00003 -0.00243 0.00100 -0.00128 2.04369 A2 1.76129 -0.00015 -0.00336 -0.00320 -0.00687 1.75442 A3 1.80756 0.00016 0.00012 0.00315 0.00340 1.81096 A4 1.96137 0.00013 0.00111 -0.00368 -0.00264 1.95873 A5 2.01172 0.00001 0.00779 0.00175 0.00948 2.02120 A6 1.84941 -0.00015 -0.00497 0.00077 -0.00412 1.84530 A7 1.84375 -0.00007 -0.00114 -0.00057 -0.00180 1.84195 A8 1.86649 -0.00004 -0.00017 -0.00004 -0.00013 1.86636 A9 2.04077 0.00014 0.00178 -0.00172 0.00010 2.04087 A10 1.85968 0.00002 -0.00070 0.00064 -0.00005 1.85962 A11 1.90748 -0.00005 -0.00050 0.00164 0.00114 1.90862 A12 1.93561 -0.00001 0.00044 0.00018 0.00061 1.93621 A13 1.88198 0.00001 0.00016 0.00096 0.00100 1.88298 A14 1.94153 -0.00002 -0.00012 -0.00222 -0.00244 1.93909 A15 1.97480 -0.00009 -0.00164 0.00420 0.00295 1.97775 A16 1.85072 0.00000 -0.00011 0.00037 0.00033 1.85104 A17 1.89223 0.00006 -0.00013 0.00035 0.00020 1.89243 A18 1.91736 0.00006 0.00188 -0.00373 -0.00207 1.91530 A19 1.93318 -0.00001 -0.00155 -0.00253 -0.00428 1.92890 A20 1.90736 -0.00004 0.00042 0.00813 0.00897 1.91633 A21 1.95451 0.00011 0.00142 -0.00061 0.00046 1.95497 A22 1.87241 0.00003 -0.00129 -0.00364 -0.00497 1.86743 A23 1.88755 -0.00006 -0.00247 0.00256 0.00019 1.88775 A24 1.90683 -0.00003 0.00338 -0.00419 -0.00072 1.90611 A25 2.03811 -0.00018 0.00697 0.00514 0.01226 2.05037 A26 1.81388 0.00008 0.00196 -0.00403 -0.00200 1.81189 A27 1.75555 -0.00028 -0.00290 0.01232 0.00875 1.76431 A28 2.09110 -0.00002 -0.03476 -0.01164 -0.04672 2.04438 A29 1.89917 0.00066 0.02506 -0.00243 0.02260 1.92178 A30 1.82676 -0.00032 0.00844 0.00493 0.01350 1.84026 A31 1.68998 0.00006 -0.00136 -0.00105 -0.00246 1.68752 A32 1.49269 -0.00013 -0.00183 0.00536 0.00354 1.49622 A33 3.03868 -0.00039 0.00478 0.01378 0.01694 3.05562 A34 3.02902 0.00018 0.01370 -0.00452 0.00870 3.03772 A35 1.55027 0.00031 -0.00080 -0.00846 -0.01033 1.53994 A36 1.54773 -0.00025 0.00532 0.00574 0.01176 1.55949 A37 2.14086 -0.00035 -0.00561 0.00004 -0.00557 2.13529 A38 2.05506 0.00024 0.00496 -0.00041 0.00455 2.05962 A39 2.08529 0.00011 0.00045 0.00031 0.00076 2.08604 A40 2.09606 -0.00010 0.00034 -0.00089 -0.00055 2.09551 A41 2.09495 -0.00003 -0.00079 0.00056 -0.00024 2.09471 A42 2.09208 0.00013 0.00044 0.00032 0.00076 2.09284 A43 2.09928 -0.00002 -0.00055 0.00038 -0.00016 2.09911 A44 2.07998 0.00008 0.00061 0.00021 0.00082 2.08080 A45 2.10371 -0.00006 -0.00001 -0.00060 -0.00061 2.10310 A46 2.09762 -0.00001 -0.00061 0.00035 -0.00026 2.09736 A47 2.08921 0.00003 -0.00003 0.00025 0.00022 2.08943 A48 2.09635 -0.00002 0.00064 -0.00060 0.00004 2.09639 A49 2.09433 -0.00003 0.00031 -0.00034 -0.00003 2.09430 A50 2.09063 -0.00000 -0.00027 0.00021 -0.00006 2.09057 A51 2.09813 0.00003 -0.00003 0.00013 0.00010 2.09822 A52 2.09376 0.00005 0.00005 0.00019 0.00024 2.09400 A53 2.09473 -0.00003 0.00055 -0.00059 -0.00004 2.09468 A54 2.09468 -0.00001 -0.00060 0.00041 -0.00019 2.09449 A55 2.10242 0.00022 0.00028 0.00174 0.00202 2.10444 A56 2.09758 -0.00023 0.00003 -0.00202 -0.00199 2.09559 A57 2.08011 0.00001 -0.00000 0.00040 0.00039 2.08051 A58 2.10186 0.00001 0.00029 -0.00010 0.00019 2.10205 A59 2.10344 0.00001 -0.00071 0.00033 -0.00038 2.10306 A60 2.07786 -0.00002 0.00042 -0.00025 0.00017 2.07803 A61 2.09685 0.00002 -0.00018 -0.00055 -0.00073 2.09612 A62 2.09803 -0.00008 0.00066 -0.00048 0.00018 2.09821 A63 2.08818 0.00006 -0.00048 0.00109 0.00060 2.08878 A64 2.09561 -0.00001 -0.00017 -0.00020 -0.00037 2.09523 A65 2.08897 -0.00000 -0.00017 0.00013 -0.00004 2.08894 A66 2.09860 0.00001 0.00035 0.00007 0.00041 2.09902 A67 2.10153 -0.00004 0.00005 0.00026 0.00030 2.10184 A68 2.08096 0.00004 -0.00004 0.00017 0.00013 2.08109 A69 2.10054 -0.00000 -0.00000 -0.00041 -0.00041 2.10013 A70 2.09028 -0.00000 0.00000 0.00015 0.00015 2.09044 A71 2.09565 0.00001 0.00003 -0.00025 -0.00022 2.09544 A72 2.09723 -0.00000 -0.00003 0.00009 0.00006 2.09729 A73 2.12374 -0.00037 -0.00625 -0.01090 -0.01719 2.10655 A74 2.07870 0.00028 0.00426 0.00850 0.01269 2.09138 A75 2.07824 0.00010 0.00007 0.00185 0.00188 2.08012 A76 2.10294 -0.00004 0.00002 -0.00072 -0.00069 2.10226 A77 2.10580 -0.00004 -0.00038 -0.00299 -0.00337 2.10243 A78 2.07444 0.00008 0.00034 0.00370 0.00404 2.07848 A79 2.09780 -0.00004 0.00012 -0.00077 -0.00065 2.09715 A80 2.08913 -0.00002 0.00091 0.00018 0.00108 2.09021 A81 2.09608 0.00007 -0.00107 0.00070 -0.00037 2.09571 A82 2.09621 -0.00002 -0.00001 -0.00053 -0.00054 2.09567 A83 2.08841 0.00001 0.00024 0.00118 0.00142 2.08983 A84 2.09857 0.00000 -0.00024 -0.00064 -0.00088 2.09769 A85 2.10146 -0.00001 -0.00027 -0.00075 -0.00102 2.10044 A86 2.08501 -0.00001 -0.00016 0.00089 0.00073 2.08574 A87 2.09669 0.00002 0.00042 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D179 3.12807 0.00000 -0.00060 -0.00229 -0.00290 3.12517 D180 -0.00479 -0.00001 -0.00081 -0.00101 -0.00182 -0.00661 D181 -3.10969 0.00011 0.00577 0.00316 0.00893 -3.10076 D182 0.01252 0.00010 0.00984 0.00147 0.01132 0.02384 D183 0.02243 0.00002 0.00239 0.00445 0.00684 0.02927 D184 -3.13854 0.00001 0.00646 0.00276 0.00923 -3.12932 D185 3.11362 -0.00010 -0.00386 -0.00210 -0.00595 3.10767 D186 -0.01874 -0.00010 -0.00499 -0.00458 -0.00957 -0.02830 D187 -0.01907 -0.00001 -0.00065 -0.00333 -0.00398 -0.02305 D188 3.13175 -0.00001 -0.00179 -0.00581 -0.00760 3.12416 D189 -0.00662 -0.00002 -0.00192 -0.00256 -0.00448 -0.01110 D190 3.13407 -0.00002 -0.00022 -0.00268 -0.00290 3.13117 D191 -3.12914 -0.00001 -0.00591 -0.00091 -0.00682 -3.13596 D192 0.01155 -0.00001 -0.00421 -0.00104 -0.00524 0.00631 D193 -0.00020 0.00001 -0.00156 0.00030 -0.00126 -0.00146 D194 -3.13624 -0.00000 -0.00044 -0.00034 -0.00078 -3.13702 D195 3.13224 0.00000 -0.00045 0.00278 0.00233 3.13457 D196 -0.00381 -0.00001 0.00067 0.00213 0.00281 -0.00100 D197 -0.01290 0.00002 -0.00034 -0.00054 -0.00088 -0.01378 D198 3.13875 -0.00001 -0.00028 0.00210 0.00182 3.14057 D199 3.12960 0.00002 -0.00205 -0.00042 -0.00247 3.12713 D200 -0.00193 -0.00001 -0.00199 0.00222 0.00023 -0.00171 D201 0.01627 -0.00001 0.00206 0.00166 0.00372 0.01999 D202 -3.13539 0.00001 0.00200 -0.00098 0.00102 -3.13437 D203 -3.13089 0.00000 0.00093 0.00230 0.00324 -3.12765 D204 0.00064 0.00002 0.00087 -0.00033 0.00054 0.00118 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.863417 0.001800 NO RMS Displacement 0.126748 0.001200 NO Predicted change in Energy=-1.721140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486494 -0.215551 -1.130454 2 6 0 -0.822994 -0.307253 -2.870868 3 1 0 -0.690945 -1.373986 -3.078511 4 1 0 -1.619400 0.043208 -3.534488 5 6 0 0.493241 0.433431 -3.153874 6 1 0 0.580958 0.561325 -4.238762 7 1 0 0.476401 1.444211 -2.729772 8 6 0 1.735337 -0.319711 -2.651407 9 1 0 2.633064 0.037424 -3.163077 10 1 0 1.639866 -1.385877 -2.879510 11 15 0 1.987475 -0.105509 -0.820492 12 46 0 0.042612 -0.045265 0.558508 13 6 0 -2.433280 -1.777725 -1.051364 14 6 0 -3.692042 -1.922356 -1.649218 15 6 0 -1.827166 -2.884655 -0.440977 16 6 0 -4.338789 -3.158172 -1.626225 17 1 0 -4.172046 -1.069097 -2.117052 18 6 0 -2.472599 -4.119891 -0.426553 19 1 0 -0.858042 -2.763009 0.035988 20 6 0 -3.730919 -4.256931 -1.016137 21 1 0 -5.318374 -3.261592 -2.083104 22 1 0 -1.999653 -4.969835 0.055784 23 1 0 -4.238421 -5.216641 -0.995946 24 6 0 -2.733530 1.115373 -1.210699 25 6 0 -2.557269 2.206947 -2.073072 26 6 0 -3.833568 1.101962 -0.338840 27 6 0 -3.473292 3.258926 -2.077818 28 1 0 -1.701982 2.249930 -2.739045 29 6 0 -4.749634 2.151267 -0.353785 30 1 0 -3.968263 0.281900 0.356815 31 6 0 -4.574048 3.230577 -1.221188 32 1 0 -3.324957 4.098115 -2.750664 33 1 0 -5.593597 2.127908 0.328160 34 1 0 -5.287182 4.049398 -1.224676 35 6 0 3.261695 -1.344534 -0.408341 36 6 0 3.188615 -2.645195 -0.925314 37 6 0 4.252987 -1.038519 0.536481 38 6 0 4.110313 -3.614446 -0.532389 39 1 0 2.410666 -2.913031 -1.633038 40 6 0 5.171525 -2.010907 0.927506 41 1 0 4.292411 -0.047636 0.972889 42 6 0 5.107197 -3.297748 0.391388 43 1 0 4.047977 -4.616418 -0.946564 44 1 0 5.934215 -1.762526 1.659065 45 1 0 5.824019 -4.053290 0.698545 46 6 0 2.844940 1.510532 -0.769995 47 6 0 4.064976 1.712030 -1.434241 48 6 0 2.251285 2.579317 -0.086371 49 6 0 4.673245 2.965318 -1.425339 50 1 0 4.551491 0.883849 -1.941509 51 6 0 2.858768 3.835632 -0.085750 52 1 0 1.332085 2.412215 0.464264 53 6 0 4.066815 4.030531 -0.754733 54 1 0 5.620147 3.110507 -1.936669 55 1 0 2.392623 4.657389 0.449093 56 1 0 4.541281 5.007341 -0.747263 57 6 0 -1.573208 0.206555 1.789702 58 6 0 -2.362772 -0.847875 2.257881 59 6 0 -1.905895 1.513841 2.167671 60 6 0 -3.483585 -0.599326 3.058742 61 1 0 -2.125022 -1.871876 1.992767 62 6 0 -3.018770 1.764166 2.972363 63 1 0 -1.298484 2.348731 1.830321 64 6 0 -3.819930 0.708041 3.411664 65 1 0 -4.091707 -1.431182 3.405760 66 1 0 -3.263313 2.785880 3.251686 67 1 0 -4.690355 0.901366 4.032467 68 35 0 1.554965 0.158805 2.548727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137037 0.0692863 0.0637308 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5582.5823946082 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5582.3614071910 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24982 LenP2D= 76141. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Lowest energy guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.005196 -0.002301 0.001623 Ang= -0.68 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999946 0.004760 -0.003497 0.008493 Ang= 1.19 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36195749 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24982 LenP2D= 76141. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000502728 -0.000970039 0.000039160 2 6 -0.000081343 -0.000065057 -0.000028670 3 1 -0.000053259 0.000039932 0.000022703 4 1 0.000013472 -0.000037022 -0.000029653 5 6 -0.000349067 0.000098185 0.000481632 6 1 -0.000048728 -0.000003596 0.000029492 7 1 -0.000058764 0.000219754 -0.000290183 8 6 0.000300255 0.000022819 -0.000385152 9 1 -0.000206874 0.000103625 -0.000005856 10 1 0.000343209 0.000225492 -0.000290201 11 15 -0.000488465 -0.000615711 -0.000000439 12 46 0.001122833 0.001575192 0.000782170 13 6 0.000243549 0.000468197 -0.000109643 14 6 0.000040361 -0.000284913 -0.000073374 15 6 -0.000174874 -0.000023671 -0.000037645 16 6 -0.000099172 0.000093899 -0.000086306 17 1 0.000000783 0.000032357 -0.000063490 18 6 0.000184627 -0.000082968 0.000123016 19 1 -0.000055785 -0.000047308 -0.000127438 20 6 -0.000118118 -0.000069758 -0.000027305 21 1 0.000012164 -0.000028600 0.000044504 22 1 -0.000004776 0.000022745 -0.000010637 23 1 0.000022007 0.000038971 0.000006231 24 6 0.000016137 0.000083405 -0.000141923 25 6 -0.000034428 -0.000016409 -0.000033263 26 6 0.000137515 0.000032409 0.000083426 27 6 -0.000154663 -0.000103735 0.000050412 28 1 0.000086783 0.000026988 0.000148118 29 6 -0.000052392 -0.000068367 -0.000024336 30 1 -0.000085941 0.000168340 0.000071993 31 6 -0.000003766 -0.000030253 -0.000060255 32 1 0.000013456 -0.000006434 0.000002502 33 1 0.000003711 -0.000004319 -0.000045440 34 1 0.000014639 -0.000038409 0.000011098 35 6 -0.000293797 -0.000011285 -0.000864768 36 6 -0.000354010 0.000183789 0.000278362 37 6 -0.000198536 0.000306934 0.000028127 38 6 -0.000072946 -0.000203848 0.000097481 39 1 0.000198682 -0.000170233 0.000177908 40 6 0.000017356 0.000109257 0.000207764 41 1 -0.000085381 -0.000069080 0.000436595 42 6 0.000094483 -0.000116995 -0.000094760 43 1 0.000024468 0.000014643 -0.000019255 44 1 -0.000008478 -0.000021271 -0.000005708 45 1 -0.000014667 0.000020317 0.000004719 46 6 -0.000434557 0.000026407 -0.000142940 47 6 0.000019510 -0.000131855 -0.000001484 48 6 0.000065266 0.000281209 0.000350954 49 6 0.000098682 -0.000222188 0.000135751 50 1 0.000285671 -0.000107021 0.000175727 51 6 -0.000110158 0.000116014 -0.000189805 52 1 -0.000049820 0.000111613 0.000069660 53 6 0.000082159 0.000028481 -0.000199024 54 1 -0.000026910 -0.000011904 0.000004023 55 1 0.000044515 -0.000025083 -0.000007360 56 1 -0.000017895 0.000014530 0.000019141 57 6 -0.000794689 -0.000226218 -0.000825527 58 6 0.000110563 0.000190738 0.000052405 59 6 -0.000076568 -0.000208465 0.000234638 60 6 -0.000013867 0.000003865 -0.000119566 61 1 0.000032466 -0.000074595 0.000376378 62 6 0.000123831 0.000073964 0.000090866 63 1 0.000096093 0.000076769 0.000186830 64 6 -0.000002456 -0.000136617 -0.000088004 65 1 -0.000045557 0.000000266 0.000010080 66 1 -0.000046971 0.000020428 0.000009509 67 1 0.000024879 0.000052716 0.000056322 68 35 0.000340822 -0.000651020 -0.000470289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575192 RMS 0.000251900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286441 RMS 0.000197226 Search for a local minimum. Step number 60 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 55 56 57 58 60 DE= -4.44D-05 DEPred=-1.72D-04 R= 2.58D-01 Trust test= 2.58D-01 RLast= 3.05D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00186 0.00001 0.00047 0.00165 0.00267 Eigenvalues --- 0.00423 0.00560 0.00659 0.01025 0.01250 Eigenvalues --- 0.01385 0.01454 0.01668 0.01703 0.01861 Eigenvalues --- 0.01918 0.01978 0.02014 0.02042 0.02049 Eigenvalues --- 0.02068 0.02072 0.02082 0.02089 0.02102 Eigenvalues --- 0.02103 0.02112 0.02119 0.02121 0.02125 Eigenvalues --- 0.02127 0.02131 0.02135 0.02138 0.02138 Eigenvalues --- 0.02141 0.02143 0.02145 0.02148 0.02149 Eigenvalues --- 0.02151 0.02158 0.02160 0.02165 0.02169 Eigenvalues --- 0.02173 0.02182 0.02187 0.02193 0.02211 Eigenvalues --- 0.02228 0.02319 0.02357 0.02388 0.02679 Eigenvalues --- 0.02808 0.03043 0.03141 0.03980 0.04420 Eigenvalues --- 0.04649 0.04802 0.05835 0.05942 0.06373 Eigenvalues --- 0.06794 0.07774 0.08258 0.08577 0.08773 Eigenvalues --- 0.08899 0.09196 0.09409 0.10478 0.11453 Eigenvalues --- 0.12227 0.12941 0.13751 0.14501 0.14898 Eigenvalues --- 0.15681 0.15768 0.15940 0.15962 0.15978 Eigenvalues --- 0.15992 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16019 0.16024 0.16050 0.16114 Eigenvalues --- 0.16143 0.16181 0.16258 0.16520 0.16821 Eigenvalues --- 0.17454 0.17773 0.17963 0.20752 0.21307 Eigenvalues --- 0.21818 0.21916 0.21980 0.22003 0.22004 Eigenvalues --- 0.22015 0.22044 0.22057 0.22090 0.22106 Eigenvalues --- 0.22308 0.22682 0.23046 0.23479 0.23560 Eigenvalues --- 0.23707 0.23740 0.24031 0.24525 0.24891 Eigenvalues --- 0.25505 0.26902 0.27519 0.28902 0.29688 Eigenvalues --- 0.33552 0.33947 0.34046 0.34227 0.34243 Eigenvalues --- 0.34397 0.34610 0.34771 0.35002 0.35040 Eigenvalues --- 0.35071 0.35095 0.35124 0.35164 0.35188 Eigenvalues --- 0.35240 0.35266 0.35268 0.35271 0.35282 Eigenvalues --- 0.35311 0.35434 0.35443 0.35471 0.35495 Eigenvalues --- 0.35564 0.35940 0.35960 0.36176 0.36459 Eigenvalues --- 0.36647 0.39207 0.40947 0.41375 0.41476 Eigenvalues --- 0.41821 0.41866 0.41905 0.41964 0.42171 Eigenvalues --- 0.42509 0.42921 0.44187 0.44956 0.45278 Eigenvalues --- 0.45337 0.45495 0.45567 0.45705 0.45742 Eigenvalues --- 0.45899 0.46044 0.46132 0.46251 0.46295 Eigenvalues --- 0.46354 0.46444 0.46589 0.46626 0.46769 Eigenvalues --- 0.46965 0.52092 1.84524 RFO step: Lambda=-1.89195990D-03 EMin=-1.85952007D-03 I= 1 Eig= -1.86D-03 Dot1= 3.03D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.03D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.41D-06. Quartic linear search produced a step of -0.26881. Iteration 1 RMS(Cart)= 0.03282680 RMS(Int)= 0.00035357 Iteration 2 RMS(Cart)= 0.00049511 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52406 0.00012 0.00006 0.00080 0.00087 3.52493 R2 4.31742 -0.00034 0.00047 -0.00394 -0.00348 4.31394 R3 3.45517 -0.00019 -0.00045 0.00109 0.00064 3.45581 R4 3.44993 -0.00004 0.00029 0.00148 0.00177 3.45169 R5 2.06877 -0.00001 0.00003 -0.00019 -0.00016 2.06861 R6 2.06791 -0.00002 -0.00002 -0.00025 -0.00027 2.06765 R7 2.90378 0.00029 0.00026 -0.00075 -0.00049 2.90329 R8 2.07098 0.00002 0.00004 -0.00019 -0.00015 2.07083 R9 2.07166 0.00037 0.00032 -0.00022 0.00010 2.07176 R10 2.90459 -0.00016 -0.00008 0.00091 0.00083 2.90542 R11 2.06600 0.00022 0.00011 0.00018 0.00028 2.06629 R12 2.06824 -0.00030 -0.00022 -0.00022 -0.00044 2.06780 R13 3.51596 -0.00014 -0.00032 0.00060 0.00028 3.51624 R14 4.50681 0.00083 0.00145 0.00269 0.00413 4.51095 R15 3.44775 0.00045 0.00027 0.00184 0.00211 3.44986 R16 3.45845 -0.00001 0.00038 -0.00079 -0.00041 3.45804 R17 3.86823 -0.00041 -0.00090 -0.00118 -0.00208 3.86615 R18 4.73934 0.00038 0.00017 0.00215 0.00232 4.74166 R19 2.64753 -0.00013 -0.00031 0.00181 0.00150 2.64903 R20 2.64915 0.00019 0.00014 -0.00137 -0.00123 2.64792 R21 2.63619 -0.00008 0.00000 -0.00095 -0.00095 2.63524 R22 2.05044 0.00003 -0.00005 0.00028 0.00023 2.05067 R23 2.63385 0.00012 0.00003 0.00109 0.00113 2.63497 R24 2.05407 0.00011 0.00002 0.00002 0.00004 2.05411 R25 2.63817 0.00002 -0.00009 0.00125 0.00116 2.63933 R26 2.05192 0.00002 -0.00000 0.00007 0.00007 2.05199 R27 2.63870 -0.00012 0.00011 -0.00142 -0.00132 2.63738 R28 2.05166 -0.00002 0.00001 -0.00008 -0.00008 2.05159 R29 2.05190 -0.00001 -0.00002 0.00006 0.00003 2.05194 R30 2.64986 -0.00009 -0.00005 -0.00039 -0.00044 2.64942 R31 2.65263 -0.00012 -0.00002 -0.00029 -0.00031 2.65232 R32 2.63600 -0.00012 -0.00010 0.00028 0.00018 2.63619 R33 2.05005 0.00002 0.00004 -0.00004 -0.00000 2.05005 R34 2.63238 -0.00013 -0.00007 -0.00006 -0.00013 2.63226 R35 2.04805 -0.00019 -0.00000 -0.00051 -0.00051 2.04753 R36 2.63634 0.00009 0.00002 -0.00017 -0.00015 2.63620 R37 2.05187 -0.00001 0.00001 -0.00004 -0.00003 2.05184 R38 2.63759 -0.00005 -0.00001 0.00015 0.00014 2.63773 R39 2.05091 0.00003 -0.00001 0.00005 0.00005 2.05096 R40 2.05193 -0.00002 -0.00003 0.00003 0.00000 2.05194 R41 2.64853 0.00052 0.00020 0.00023 0.00043 2.64896 R42 2.65168 -0.00018 0.00041 -0.00027 0.00014 2.65183 R43 2.63437 0.00013 0.00022 0.00002 0.00024 2.63461 R44 2.05087 0.00022 0.00017 -0.00073 -0.00056 2.05031 R45 2.63354 0.00003 -0.00010 -0.00005 -0.00015 2.63339 R46 2.04742 -0.00039 -0.00007 -0.00012 -0.00019 2.04723 R47 2.63713 -0.00009 -0.00012 -0.00005 -0.00017 2.63695 R48 2.05222 -0.00002 -0.00003 0.00002 -0.00001 2.05222 R49 2.63718 -0.00005 -0.00000 0.00023 0.00023 2.63741 R50 2.05152 0.00002 0.00002 -0.00003 -0.00001 2.05151 R51 2.05192 -0.00001 -0.00002 0.00007 0.00005 2.05196 R52 2.65257 -0.00046 -0.00033 0.00017 -0.00016 2.65241 R53 2.64701 -0.00006 -0.00027 0.00040 0.00013 2.64714 R54 2.63263 -0.00011 -0.00000 -0.00015 -0.00015 2.63247 R55 2.05268 0.00008 0.00009 -0.00038 -0.00028 2.05240 R56 2.63707 0.00012 0.00008 0.00002 0.00009 2.63717 R57 2.04933 -0.00011 -0.00010 0.00112 0.00102 2.05035 R58 2.64031 0.00025 0.00009 0.00008 0.00017 2.64048 R59 2.05204 0.00002 0.00002 -0.00000 0.00002 2.05206 R60 2.63541 -0.00001 0.00003 -0.00023 -0.00020 2.63521 R61 2.05158 0.00001 0.00001 0.00005 0.00005 2.05163 R62 2.05219 0.00001 0.00001 -0.00003 -0.00002 2.05217 R63 2.64185 0.00000 -0.00011 0.00105 0.00094 2.64279 R64 2.64733 -0.00043 -0.00015 -0.00173 -0.00188 2.64545 R65 2.64520 0.00002 0.00003 -0.00055 -0.00052 2.64468 R66 2.04875 0.00032 0.00008 0.00008 0.00017 2.04892 R67 2.63797 0.00003 -0.00020 0.00084 0.00065 2.63861 R68 2.05259 -0.00003 -0.00009 0.00004 -0.00005 2.05254 R69 2.63675 -0.00000 -0.00004 0.00040 0.00036 2.63711 R70 2.05470 -0.00003 -0.00002 -0.00006 -0.00008 2.05462 R71 2.63902 0.00007 0.00009 -0.00046 -0.00038 2.63865 R72 2.05427 -0.00000 -0.00001 -0.00000 -0.00001 2.05425 R73 2.05312 -0.00002 -0.00003 -0.00003 -0.00006 2.05306 A1 2.04369 -0.00018 -0.00043 -0.00307 -0.00352 2.04017 A2 1.75442 0.00034 0.00077 0.00153 0.00232 1.75674 A3 1.81096 -0.00002 -0.00087 -0.00312 -0.00398 1.80698 A4 1.95873 -0.00024 0.00106 0.00070 0.00177 1.96050 A5 2.02120 0.00012 -0.00006 0.00476 0.00469 2.02589 A6 1.84530 0.00003 -0.00048 -0.00132 -0.00181 1.84349 A7 1.84195 -0.00003 0.00012 0.00303 0.00317 1.84512 A8 1.86636 -0.00004 -0.00002 -0.00052 -0.00054 1.86582 A9 2.04087 0.00014 0.00054 -0.00583 -0.00531 2.03555 A10 1.85962 0.00002 -0.00021 0.00054 0.00033 1.85995 A11 1.90862 -0.00007 -0.00047 0.00199 0.00153 1.91015 A12 1.93621 -0.00003 -0.00002 0.00131 0.00130 1.93751 A13 1.88298 0.00004 -0.00022 0.00214 0.00194 1.88491 A14 1.93909 0.00015 0.00062 -0.00167 -0.00105 1.93804 A15 1.97775 -0.00025 -0.00132 0.00215 0.00081 1.97856 A16 1.85104 -0.00004 -0.00012 0.00080 0.00068 1.85172 A17 1.89243 0.00008 -0.00009 -0.00058 -0.00067 1.89176 A18 1.91530 0.00002 0.00116 -0.00279 -0.00162 1.91368 A19 1.92890 -0.00014 0.00066 -0.00006 0.00060 1.92950 A20 1.91633 -0.00029 -0.00228 0.00164 -0.00065 1.91568 A21 1.95497 0.00049 0.00033 -0.00182 -0.00147 1.95350 A22 1.86743 0.00019 0.00093 0.00017 0.00110 1.86853 A23 1.88775 -0.00022 -0.00084 0.00235 0.00151 1.88926 A24 1.90611 -0.00005 0.00127 -0.00222 -0.00096 1.90515 A25 2.05037 -0.00059 -0.00107 -0.00377 -0.00491 2.04546 A26 1.81189 0.00015 0.00116 -0.00163 -0.00047 1.81142 A27 1.76431 -0.00033 -0.00328 0.00321 -0.00009 1.76421 A28 2.04438 0.00051 0.00147 0.01377 0.01526 2.05964 A29 1.92178 0.00071 0.00192 -0.01030 -0.00839 1.91339 A30 1.84026 -0.00061 -0.00094 -0.00237 -0.00328 1.83699 A31 1.68752 0.00031 0.00023 0.00466 0.00490 1.69242 A32 1.49622 -0.00037 -0.00153 0.00051 -0.00098 1.49524 A33 3.05562 -0.00129 -0.00303 -0.00094 -0.00393 3.05169 A34 3.03772 0.00017 0.00203 -0.00639 -0.00437 3.03335 A35 1.53994 0.00097 0.00252 -0.00382 -0.00130 1.53864 A36 1.55949 -0.00091 -0.00146 -0.00151 -0.00304 1.55645 A37 2.13529 0.00036 -0.00029 -0.00236 -0.00265 2.13264 A38 2.05962 -0.00035 0.00036 0.00151 0.00186 2.06148 A39 2.08604 -0.00001 -0.00006 0.00068 0.00062 2.08666 A40 2.09551 0.00000 0.00026 -0.00112 -0.00086 2.09465 A41 2.09471 -0.00004 -0.00019 -0.00034 -0.00053 2.09418 A42 2.09284 0.00004 -0.00006 0.00144 0.00138 2.09422 A43 2.09911 -0.00003 -0.00013 0.00017 0.00004 2.09916 A44 2.08080 0.00002 -0.00003 0.00055 0.00052 2.08132 A45 2.10310 0.00002 0.00016 -0.00067 -0.00051 2.10259 A46 2.09736 0.00006 -0.00013 0.00032 0.00020 2.09755 A47 2.08943 0.00002 -0.00007 0.00108 0.00101 2.09044 A48 2.09639 -0.00008 0.00019 -0.00140 -0.00121 2.09518 A49 2.09430 -0.00003 0.00011 -0.00058 -0.00047 2.09383 A50 2.09057 -0.00000 -0.00007 0.00003 -0.00004 2.09052 A51 2.09822 0.00003 -0.00004 0.00058 0.00054 2.09877 A52 2.09400 0.00001 -0.00005 0.00054 0.00049 2.09449 A53 2.09468 -0.00005 0.00019 -0.00133 -0.00114 2.09354 A54 2.09449 0.00004 -0.00014 0.00079 0.00065 2.09514 A55 2.10444 -0.00004 -0.00045 0.00101 0.00055 2.10500 A56 2.09559 -0.00004 0.00054 -0.00110 -0.00056 2.09503 A57 2.08051 0.00008 -0.00011 0.00047 0.00036 2.08087 A58 2.10205 -0.00009 0.00004 -0.00017 -0.00013 2.10192 A59 2.10306 0.00006 -0.00012 0.00039 0.00026 2.10332 A60 2.07803 0.00003 0.00009 -0.00020 -0.00012 2.07791 A61 2.09612 0.00006 0.00014 -0.00020 -0.00007 2.09606 A62 2.09821 -0.00010 0.00016 -0.00100 -0.00084 2.09737 A63 2.08878 0.00004 -0.00032 0.00125 0.00093 2.08971 A64 2.09523 0.00002 0.00005 -0.00022 -0.00017 2.09506 A65 2.08894 -0.00000 -0.00004 0.00031 0.00027 2.08920 A66 2.09902 -0.00002 -0.00000 -0.00010 -0.00010 2.09892 A67 2.10184 -0.00009 -0.00007 -0.00012 -0.00019 2.10164 A68 2.08109 0.00005 -0.00005 0.00036 0.00032 2.08141 A69 2.10013 0.00004 0.00011 -0.00024 -0.00013 2.10001 A70 2.09044 0.00001 -0.00004 0.00024 0.00020 2.09064 A71 2.09544 0.00003 0.00007 -0.00018 -0.00012 2.09532 A72 2.09729 -0.00004 -0.00003 -0.00005 -0.00008 2.09721 A73 2.10655 -0.00011 0.00262 -0.00019 0.00240 2.10895 A74 2.09138 0.00034 -0.00205 0.00060 -0.00149 2.08989 A75 2.08012 -0.00021 -0.00048 0.00088 0.00037 2.08049 A76 2.10226 0.00009 0.00019 -0.00047 -0.00027 2.10199 A77 2.10243 0.00014 0.00078 -0.00071 0.00007 2.10250 A78 2.07848 -0.00023 -0.00098 0.00117 0.00019 2.07868 A79 2.09715 0.00006 0.00021 -0.00053 -0.00031 2.09684 A80 2.09021 -0.00004 -0.00000 -0.00086 -0.00086 2.08935 A81 2.09571 -0.00002 -0.00024 0.00143 0.00119 2.09689 A82 2.09567 -0.00006 0.00014 -0.00017 -0.00003 2.09564 A83 2.08983 0.00001 -0.00030 0.00053 0.00023 2.09006 A84 2.09769 0.00005 0.00016 -0.00036 -0.00020 2.09749 A85 2.10044 0.00016 0.00019 -0.00003 0.00016 2.10060 A86 2.08574 -0.00007 -0.00025 0.00019 -0.00006 2.08568 A87 2.09697 -0.00009 0.00006 -0.00015 -0.00009 2.09688 A88 2.09036 -0.00003 -0.00023 0.00039 0.00016 2.09052 A89 2.09547 0.00003 0.00016 -0.00039 -0.00024 2.09524 A90 2.09731 0.00001 0.00007 0.00002 0.00009 2.09740 A91 2.11874 -0.00098 -0.00100 0.00117 0.00019 2.11892 A92 2.08134 0.00082 0.00037 -0.00053 -0.00014 2.08120 A93 2.08264 0.00016 0.00047 -0.00049 -0.00002 2.08263 A94 2.10089 -0.00002 -0.00031 0.00006 -0.00026 2.10063 A95 2.09536 -0.00030 -0.00097 0.00122 0.00025 2.09562 A96 2.08671 0.00032 0.00129 -0.00130 -0.00001 2.08670 A97 2.09745 0.00002 -0.00007 0.00024 0.00017 2.09762 A98 2.08227 0.00002 -0.00021 0.00126 0.00105 2.08333 A99 2.10305 -0.00004 0.00030 -0.00155 -0.00125 2.10180 A100 2.09373 0.00003 0.00002 0.00045 0.00048 2.09421 A101 2.09210 -0.00002 0.00014 -0.00061 -0.00047 2.09163 A102 2.09735 -0.00001 -0.00017 0.00016 -0.00001 2.09733 A103 2.09751 -0.00014 -0.00025 0.00022 -0.00004 2.09747 A104 2.08834 0.00002 0.00015 0.00029 0.00043 2.08877 A105 2.09725 0.00013 0.00011 -0.00052 -0.00041 2.09684 A106 2.09401 -0.00004 0.00016 -0.00045 -0.00029 2.09372 A107 2.09374 -0.00000 -0.00012 0.00052 0.00039 2.09413 A108 2.09540 0.00004 -0.00003 -0.00006 -0.00009 2.09530 A109 2.15851 -0.00028 -0.00056 -0.00853 -0.00909 2.14942 A110 2.05391 0.00013 0.00047 0.00786 0.00833 2.06223 A111 2.07072 0.00015 0.00008 0.00072 0.00080 2.07151 A112 2.10586 -0.00007 -0.00013 -0.00001 -0.00014 2.10573 A113 2.10209 -0.00002 -0.00018 -0.00011 -0.00029 2.10179 A114 2.07511 0.00009 0.00032 0.00011 0.00042 2.07554 A115 2.10853 -0.00002 0.00013 -0.00085 -0.00072 2.10780 A116 2.09518 -0.00007 -0.00054 0.00111 0.00057 2.09575 A117 2.07946 0.00008 0.00041 -0.00025 0.00016 2.07962 A118 2.09913 -0.00002 0.00007 -0.00047 -0.00041 2.09873 A119 2.08815 -0.00002 -0.00001 0.00028 0.00026 2.08842 A120 2.09590 0.00004 -0.00006 0.00020 0.00014 2.09604 A121 2.09795 0.00000 -0.00012 0.00058 0.00046 2.09841 A122 2.08978 -0.00005 0.00004 -0.00082 -0.00078 2.08900 A123 2.09545 0.00005 0.00008 0.00025 0.00033 2.09577 A124 2.08373 -0.00005 -0.00000 0.00005 0.00004 2.08378 A125 2.09945 0.00003 -0.00009 0.00013 0.00004 2.09949 A126 2.09993 0.00002 0.00010 -0.00017 -0.00006 2.09987 D1 1.58259 -0.00008 0.00414 0.00009 0.00423 1.58683 D2 -2.72516 -0.00009 0.00396 0.00184 0.00580 -2.71936 D3 -0.54338 -0.00006 0.00431 -0.00108 0.00324 -0.54014 D4 -0.54349 0.00007 0.00250 -0.00023 0.00226 -0.54123 D5 1.43194 0.00006 0.00231 0.00152 0.00383 1.43577 D6 -2.66946 0.00009 0.00266 -0.00139 0.00127 -2.66819 D7 -2.44987 -0.00007 0.00300 0.00156 0.00457 -2.44531 D8 -0.47445 -0.00008 0.00282 0.00331 0.00614 -0.46831 D9 1.70733 -0.00005 0.00317 0.00039 0.00358 1.71091 D10 -0.01712 -0.00012 -0.00558 -0.00615 -0.01175 -0.02888 D11 3.02909 0.00004 -0.00393 -0.01089 -0.01481 3.01428 D12 3.07561 -0.00001 -0.03391 -0.02750 -0.06143 3.01418 D13 1.99886 0.00003 -0.00405 -0.00573 -0.00980 1.98906 D14 -1.23811 0.00018 -0.00240 -0.01048 -0.01286 -1.25096 D15 -1.19159 0.00013 -0.03238 -0.02708 -0.05948 -1.25106 D16 -2.16332 -0.00003 -0.00387 -0.00325 -0.00713 -2.17045 D17 0.88289 0.00013 -0.00223 -0.00800 -0.01019 0.87270 D18 0.92941 0.00007 -0.03221 -0.02460 -0.05681 0.87261 D19 -1.35070 -0.00010 0.00149 0.00851 0.00999 -1.34071 D20 1.71874 -0.00008 0.00160 0.00575 0.00734 1.72608 D21 2.74746 0.00002 0.00096 0.01086 0.01183 2.75929 D22 -0.46629 0.00004 0.00107 0.00810 0.00918 -0.45711 D23 0.52860 -0.00000 0.00068 0.00532 0.00601 0.53461 D24 -2.68514 0.00003 0.00080 0.00256 0.00336 -2.68178 D25 -0.57583 0.00024 -0.00090 0.00869 0.00781 -0.56803 D26 2.64446 0.00025 -0.00067 0.00301 0.00236 2.64682 D27 1.68853 0.00007 -0.00224 0.00546 0.00320 1.69174 D28 -1.37436 0.00008 -0.00201 -0.00022 -0.00224 -1.37660 D29 -2.41407 -0.00014 -0.00128 0.00858 0.00730 -2.40677 D30 0.80623 -0.00012 -0.00104 0.00289 0.00185 0.80808 D31 -2.82966 -0.00008 -0.00129 0.01407 0.01279 -2.81687 D32 -0.80763 -0.00002 -0.00122 0.01538 0.01416 -0.79347 D33 1.35819 -0.00005 -0.00021 0.01200 0.01180 1.36999 D34 1.36270 -0.00008 -0.00146 0.01256 0.01111 1.37381 D35 -2.89846 -0.00002 -0.00139 0.01387 0.01248 -2.88597 D36 -0.73264 -0.00005 -0.00038 0.01049 0.01012 -0.72252 D37 -0.68343 -0.00005 -0.00091 0.00990 0.00899 -0.67444 D38 1.33860 0.00001 -0.00084 0.01121 0.01037 1.34897 D39 -2.77877 -0.00002 0.00017 0.00783 0.00801 -2.77076 D40 2.79281 -0.00007 -0.00161 -0.00648 -0.00809 2.78472 D41 0.73676 -0.00004 -0.00174 -0.00766 -0.00940 0.72736 D42 -1.38412 -0.00011 -0.00200 -0.00476 -0.00674 -1.39086 D43 0.70286 -0.00002 -0.00045 -0.01013 -0.01057 0.69229 D44 -1.35318 0.00001 -0.00058 -0.01131 -0.01189 -1.36507 D45 2.80912 -0.00006 -0.00084 -0.00840 -0.00923 2.79989 D46 -1.31165 -0.00003 -0.00087 -0.00926 -0.01013 -1.32179 D47 2.91549 -0.00000 -0.00101 -0.01044 -0.01145 2.90404 D48 0.79460 -0.00007 -0.00126 -0.00754 -0.00879 0.78581 D49 0.64901 0.00005 -0.00072 -0.01321 -0.01393 0.63508 D50 2.93697 0.00042 0.00151 0.00125 0.00273 2.93970 D51 -1.44172 -0.00029 -0.00023 -0.00071 -0.00094 -1.44266 D52 2.77897 0.00004 -0.00026 -0.01284 -0.01309 2.76588 D53 -1.21625 0.00041 0.00197 0.00161 0.00357 -1.21268 D54 0.68825 -0.00030 0.00023 -0.00035 -0.00010 0.68814 D55 -1.47774 0.00012 0.00106 -0.01254 -0.01147 -1.48921 D56 0.81022 0.00049 0.00329 0.00192 0.00519 0.81541 D57 2.71472 -0.00022 0.00155 -0.00004 0.00152 2.71624 D58 -0.03882 0.00022 0.00422 0.01272 0.01697 -0.02185 D59 -2.02257 0.00016 0.00963 -0.01406 -0.00445 -2.02702 D60 3.10697 0.00027 0.00710 0.01460 0.02161 3.12858 D61 -2.21482 0.00007 0.00208 0.00528 0.00739 -2.20743 D62 2.08461 0.00001 0.00749 -0.02150 -0.01403 2.07058 D63 0.93097 0.00012 0.00496 0.00715 0.01203 0.94300 D64 1.96680 -0.00006 0.00069 0.00680 0.00757 1.97436 D65 -0.01696 -0.00012 0.00610 -0.01998 -0.01385 -0.03081 D66 -1.17060 -0.00001 0.00358 0.00867 0.01221 -1.15839 D67 -0.77119 -0.00022 0.01392 0.01887 0.03278 -0.73841 D68 2.47998 -0.00044 0.01298 0.00516 0.01813 2.49811 D69 1.52031 -0.00049 0.01465 0.02296 0.03762 1.55793 D70 -1.51171 -0.00071 0.01372 0.00925 0.02297 -1.48874 D71 -2.61886 0.00029 0.01739 0.01674 0.03414 -2.58472 D72 0.63231 0.00007 0.01645 0.00304 0.01949 0.65180 D73 -1.02959 -0.00026 -0.01358 -0.03010 -0.04368 -1.07327 D74 2.07910 -0.00032 -0.01795 -0.02485 -0.04280 2.03630 D75 3.07330 0.00027 -0.01135 -0.02245 -0.03379 3.03952 D76 -0.10119 0.00021 -0.01572 -0.01720 -0.03291 -0.13409 D77 0.85275 -0.00040 -0.01375 -0.03142 -0.04518 0.80757 D78 -2.32174 -0.00045 -0.01811 -0.02617 -0.04430 -2.36604 D79 1.39476 -0.00011 0.00356 0.00048 0.00397 1.39874 D80 -1.73537 0.00008 0.00408 -0.00502 -0.00101 -1.73637 D81 -2.89555 -0.00003 -0.00192 0.02791 0.02597 -2.86958 D82 0.25750 0.00016 -0.00141 0.02241 0.02099 0.27850 D83 -1.74283 -0.00006 0.00079 -0.00090 -0.00003 -1.74286 D84 1.41022 0.00013 0.00131 -0.00640 -0.00501 1.40521 D85 3.07685 -0.00005 -0.00040 -0.00346 -0.00386 3.07299 D86 -0.08165 -0.00003 -0.00010 -0.00470 -0.00480 -0.08644 D87 0.00846 -0.00006 -0.00053 -0.00069 -0.00122 0.00724 D88 3.13315 -0.00004 -0.00023 -0.00193 -0.00216 3.13100 D89 -3.07350 0.00002 0.00033 0.00196 0.00229 -3.07120 D90 0.08786 0.00003 0.00009 -0.00103 -0.00093 0.08693 D91 -0.00195 0.00006 0.00042 -0.00085 -0.00043 -0.00238 D92 -3.12378 0.00008 0.00019 -0.00384 -0.00365 -3.12743 D93 -0.00774 0.00002 0.00030 0.00113 0.00143 -0.00631 D94 3.13153 0.00004 0.00036 0.00104 0.00140 3.13293 D95 -3.13245 0.00000 -0.00000 0.00239 0.00239 -3.13006 D96 0.00682 0.00001 0.00006 0.00229 0.00236 0.00918 D97 -0.00530 -0.00001 -0.00008 0.00194 0.00186 -0.00344 D98 -3.13253 -0.00001 -0.00011 -0.00019 -0.00030 -3.13283 D99 3.11627 -0.00003 0.00015 0.00498 0.00514 3.12141 D100 -0.01096 -0.00003 0.00013 0.00285 0.00298 -0.00798 D101 0.00046 0.00002 0.00004 -0.00003 0.00001 0.00047 D102 3.13702 0.00000 0.00009 -0.00009 0.00000 3.13702 D103 -3.13881 0.00001 -0.00002 0.00005 0.00004 -3.13877 D104 -0.00225 -0.00001 0.00003 0.00000 0.00003 -0.00221 D105 0.00606 -0.00002 -0.00015 -0.00150 -0.00165 0.00441 D106 -3.13050 -0.00001 -0.00020 -0.00144 -0.00164 -3.13214 D107 3.13322 -0.00003 -0.00013 0.00064 0.00051 3.13374 D108 -0.00334 -0.00001 -0.00018 0.00070 0.00052 -0.00281 D109 -3.07837 0.00008 0.00084 -0.00545 -0.00461 -3.08298 D110 0.05303 0.00012 0.00137 -0.00397 -0.00260 0.05043 D111 -0.01480 0.00006 0.00064 0.00011 0.00075 -0.01405 D112 3.11659 0.00010 0.00117 0.00159 0.00276 3.11936 D113 3.08569 -0.00010 -0.00082 0.00557 0.00474 3.09043 D114 -0.04336 -0.00003 0.00034 0.00193 0.00227 -0.04109 D115 0.02172 -0.00008 -0.00057 -0.00006 -0.00064 0.02108 D116 -3.10733 -0.00002 0.00059 -0.00370 -0.00311 -3.11044 D117 0.00004 -0.00000 -0.00017 -0.00017 -0.00034 -0.00030 D118 -3.14152 0.00000 0.00012 0.00061 0.00073 -3.14079 D119 -3.13151 -0.00004 -0.00069 -0.00164 -0.00232 -3.13383 D120 0.01013 -0.00004 -0.00040 -0.00086 -0.00126 0.00887 D121 -0.01399 0.00005 0.00004 0.00008 0.00012 -0.01387 D122 -3.13874 0.00005 0.00040 -0.00018 0.00022 -3.13853 D123 3.11512 -0.00002 -0.00111 0.00368 0.00257 3.11769 D124 -0.00963 -0.00001 -0.00075 0.00342 0.00267 -0.00696 D125 0.00793 -0.00003 -0.00037 0.00017 -0.00019 0.00773 D126 3.14152 -0.00000 -0.00006 0.00087 0.00081 -3.14086 D127 -3.13370 -0.00004 -0.00066 -0.00060 -0.00126 -3.13497 D128 -0.00012 -0.00001 -0.00035 0.00009 -0.00026 -0.00038 D129 -0.00095 0.00001 0.00043 -0.00013 0.00030 -0.00065 D130 -3.13453 -0.00002 0.00012 -0.00082 -0.00070 -3.13523 D131 3.12362 0.00001 0.00007 0.00014 0.00021 3.12383 D132 -0.00996 -0.00002 -0.00024 -0.00055 -0.00080 -0.01075 D133 -3.06143 -0.00006 0.00046 -0.01110 -0.01065 -3.07208 D134 0.07460 -0.00020 0.00041 -0.01164 -0.01124 0.06336 D135 -0.02871 0.00019 0.00130 0.00250 0.00381 -0.02491 D136 3.10732 0.00005 0.00124 0.00196 0.00321 3.11053 D137 3.06117 0.00009 0.00021 0.01094 0.01114 3.07231 D138 -0.06373 -0.00001 0.00190 0.00789 0.00978 -0.05395 D139 0.02749 -0.00014 -0.00091 -0.00249 -0.00340 0.02409 D140 -3.09741 -0.00023 0.00079 -0.00554 -0.00475 -3.10217 D141 0.01085 -0.00010 -0.00068 -0.00125 -0.00193 0.00892 D142 -3.13271 -0.00010 -0.00046 -0.00060 -0.00106 -3.13377 D143 -3.12525 0.00004 -0.00063 -0.00071 -0.00134 -3.12660 D144 0.01436 0.00004 -0.00041 -0.00006 -0.00047 0.01389 D145 -0.00850 -0.00002 -0.00010 0.00123 0.00112 -0.00738 D146 3.14131 0.00000 0.00013 0.00017 0.00030 -3.14158 D147 3.11635 0.00007 -0.00180 0.00427 0.00246 3.11881 D148 -0.01703 0.00010 -0.00156 0.00321 0.00164 -0.01538 D149 0.00848 -0.00005 -0.00034 -0.00006 -0.00040 0.00808 D150 3.13984 0.00004 0.00005 0.00159 0.00164 3.14147 D151 -3.13113 -0.00005 -0.00055 -0.00072 -0.00127 -3.13241 D152 0.00023 0.00003 -0.00017 0.00093 0.00076 0.00099 D153 -0.00964 0.00010 0.00073 0.00007 0.00080 -0.00884 D154 -3.14099 0.00002 0.00034 -0.00158 -0.00124 3.14096 D155 3.12368 0.00008 0.00049 0.00114 0.00162 3.12531 D156 -0.00767 -0.00000 0.00010 -0.00051 -0.00041 -0.00808 D157 3.09761 0.00008 -0.00316 0.00618 0.00302 3.10062 D158 -0.06671 0.00008 -0.00279 0.00487 0.00208 -0.06463 D159 -0.01106 0.00012 0.00121 0.00093 0.00214 -0.00893 D160 3.10781 0.00013 0.00159 -0.00038 0.00120 3.10901 D161 -3.09169 -0.00005 0.00303 -0.00684 -0.00381 -3.09550 D162 0.08044 -0.00002 0.00219 -0.00506 -0.00287 0.07757 D163 0.01769 -0.00013 -0.00128 -0.00166 -0.00294 0.01475 D164 -3.09336 -0.00010 -0.00213 0.00012 -0.00201 -3.09537 D165 -0.00230 -0.00004 -0.00036 0.00050 0.00014 -0.00216 D166 3.13494 -0.00004 -0.00045 0.00031 -0.00014 3.13480 D167 -3.12128 -0.00003 -0.00070 0.00177 0.00107 -3.12021 D168 0.01596 -0.00003 -0.00079 0.00158 0.00079 0.01674 D169 -0.01101 0.00005 0.00051 0.00097 0.00148 -0.00953 D170 -3.13874 0.00004 0.00028 0.00255 0.00284 -3.13590 D171 3.09968 0.00002 0.00136 -0.00078 0.00058 3.10025 D172 -0.02806 0.00001 0.00113 0.00080 0.00193 -0.02613 D173 0.00913 -0.00004 -0.00043 -0.00119 -0.00163 0.00750 D174 3.14092 0.00001 -0.00008 -0.00121 -0.00129 3.13963 D175 -3.12810 -0.00004 -0.00034 -0.00100 -0.00134 -3.12944 D176 0.00369 0.00000 0.00001 -0.00102 -0.00100 0.00269 D177 -0.00249 0.00003 0.00036 0.00046 0.00082 -0.00167 D178 -3.13427 -0.00001 0.00000 0.00047 0.00048 -3.13380 D179 3.12517 0.00005 0.00059 -0.00112 -0.00053 3.12464 D180 -0.00661 0.00000 0.00023 -0.00111 -0.00088 -0.00749 D181 -3.10076 0.00005 -0.00056 -0.00570 -0.00624 -3.10700 D182 0.02384 0.00001 0.00010 -0.00683 -0.00671 0.01713 D183 0.02927 -0.00014 -0.00108 -0.00011 -0.00118 0.02808 D184 -3.12932 -0.00018 -0.00042 -0.00123 -0.00166 -3.13098 D185 3.10767 -0.00011 0.00037 0.00476 0.00516 3.11283 D186 -0.02830 0.00001 0.00098 0.00397 0.00497 -0.02333 D187 -0.02305 0.00007 0.00086 -0.00039 0.00047 -0.02258 D188 3.12416 0.00019 0.00147 -0.00118 0.00029 3.12444 D189 -0.01110 0.00009 0.00059 0.00024 0.00084 -0.01027 D190 3.13117 0.00003 0.00071 -0.00143 -0.00072 3.13045 D191 -3.13596 0.00013 -0.00005 0.00135 0.00131 -3.13465 D192 0.00631 0.00007 0.00007 -0.00031 -0.00024 0.00607 D193 -0.00146 0.00003 -0.00016 0.00077 0.00062 -0.00084 D194 -3.13702 0.00003 0.00007 -0.00020 -0.00013 -3.13715 D195 3.13457 -0.00008 -0.00077 0.00156 0.00080 3.13537 D196 -0.00100 -0.00009 -0.00054 0.00059 0.00006 -0.00094 D197 -0.01378 0.00002 0.00013 0.00016 0.00028 -0.01350 D198 3.14057 -0.00008 -0.00058 -0.00069 -0.00127 3.13930 D199 3.12713 0.00008 0.00001 0.00183 0.00184 3.12897 D200 -0.00171 -0.00002 -0.00070 0.00099 0.00029 -0.00142 D201 0.01999 -0.00008 -0.00034 -0.00065 -0.00099 0.01900 D202 -3.13437 0.00002 0.00036 0.00020 0.00056 -3.13381 D203 -3.12765 -0.00008 -0.00057 0.00032 -0.00025 -3.12790 D204 0.00118 0.00002 0.00013 0.00117 0.00130 0.00249 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.162044 0.001800 NO RMS Displacement 0.032751 0.001200 NO Predicted change in Energy=-5.844738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.491807 -0.259294 -1.116319 2 6 0 -0.826705 -0.395233 -2.853716 3 1 0 -0.686758 -1.465711 -3.034761 4 1 0 -1.624639 -0.066734 -3.526440 5 6 0 0.484362 0.349136 -3.149364 6 1 0 0.571584 0.462842 -4.235789 7 1 0 0.461443 1.365214 -2.738275 8 6 0 1.732716 -0.387725 -2.637016 9 1 0 2.626665 -0.038455 -3.160907 10 1 0 1.639490 -1.458872 -2.840238 11 15 0 1.990018 -0.132621 -0.811919 12 46 0 0.039689 -0.024441 0.560199 13 6 0 -2.426866 -1.825715 -0.988744 14 6 0 -3.680240 -1.998553 -1.592268 15 6 0 -1.817895 -2.907128 -0.338273 16 6 0 -4.316810 -3.237992 -1.535531 17 1 0 -4.162679 -1.163252 -2.089369 18 6 0 -2.454687 -4.146596 -0.288521 19 1 0 -0.852063 -2.764084 0.139483 20 6 0 -3.705641 -4.312101 -0.884791 21 1 0 -5.291266 -3.365332 -1.997400 22 1 0 -1.979256 -4.976822 0.224640 23 1 0 -4.206563 -5.274412 -0.839174 24 6 0 -2.751912 1.056931 -1.242821 25 6 0 -2.588699 2.117016 -2.145713 26 6 0 -3.852500 1.061915 -0.371833 27 6 0 -3.517907 3.156551 -2.190344 28 1 0 -1.734635 2.144714 -2.814061 29 6 0 -4.781785 2.098109 -0.426475 30 1 0 -3.977894 0.265266 0.351780 31 6 0 -4.618830 3.146358 -1.333645 32 1 0 -3.380302 3.971286 -2.894762 33 1 0 -5.626162 2.089820 0.255347 34 1 0 -5.342610 3.955037 -1.368653 35 6 0 3.276135 -1.353791 -0.379010 36 6 0 3.234967 -2.655257 -0.898103 37 6 0 4.255214 -1.026419 0.571485 38 6 0 4.173618 -3.605246 -0.497876 39 1 0 2.468969 -2.938644 -1.612326 40 6 0 5.190769 -1.979595 0.969136 41 1 0 4.271751 -0.033863 1.005301 42 6 0 5.156672 -3.267802 0.433209 43 1 0 4.135836 -4.608200 -0.912632 44 1 0 5.943652 -1.715127 1.705192 45 1 0 5.887487 -4.008025 0.744744 46 6 0 2.840853 1.487415 -0.799717 47 6 0 4.082969 1.665948 -1.428481 48 6 0 2.220946 2.581326 -0.182194 49 6 0 4.688455 2.920375 -1.447782 50 1 0 4.588621 0.819872 -1.884603 51 6 0 2.826602 3.838287 -0.209171 52 1 0 1.281877 2.435025 0.341230 53 6 0 4.057738 4.009737 -0.841245 54 1 0 5.652495 3.047676 -1.931110 55 1 0 2.341440 4.679285 0.276663 56 1 0 4.530672 4.987214 -0.854748 57 6 0 -1.573727 0.276969 1.781537 58 6 0 -2.353885 -0.766601 2.289604 59 6 0 -1.912860 1.593556 2.115211 60 6 0 -3.471666 -0.498410 3.087883 61 1 0 -2.110720 -1.797340 2.057170 62 6 0 -3.023707 1.863750 2.916867 63 1 0 -1.312986 2.420410 1.746152 64 6 0 -3.814867 0.818347 3.397372 65 1 0 -4.072904 -1.321717 3.465788 66 1 0 -3.273439 2.893011 3.161747 67 1 0 -4.683682 1.027444 4.015253 68 35 0 1.549508 0.267717 2.542890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138877 0.0690533 0.0635279 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5580.1116101332 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5579.8906945513 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24966 LenP2D= 76091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999880 0.015238 -0.000177 -0.002698 Ang= 1.77 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36192531 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24966 LenP2D= 76091. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000479132 -0.000638831 0.000518958 2 6 -0.000072797 -0.000341407 -0.000222257 3 1 -0.000042725 -0.000053988 -0.000017559 4 1 -0.000055642 -0.000003366 0.000081646 5 6 -0.000739919 0.000246782 0.000540854 6 1 0.000039777 0.000034388 0.000053599 7 1 0.000004793 0.000356229 -0.000180066 8 6 0.000456275 0.000005109 -0.000427579 9 1 -0.000248682 0.000016037 -0.000145620 10 1 0.000352863 0.000330198 -0.000085771 11 15 -0.000241601 -0.000497079 0.000010212 12 46 0.000630786 0.001465792 0.000073667 13 6 0.000650639 0.001033223 0.000095208 14 6 -0.000356377 -0.000410224 -0.000374665 15 6 -0.000254915 -0.000425900 0.000179213 16 6 -0.000008799 -0.000309325 0.000007171 17 1 -0.000054541 -0.000079380 0.000076213 18 6 -0.000273468 0.000141375 -0.000042692 19 1 0.000019217 -0.000004318 -0.000221291 20 6 0.000388559 0.000239962 0.000073473 21 1 -0.000003627 0.000044349 -0.000008823 22 1 -0.000004479 0.000005327 -0.000019218 23 1 -0.000021135 -0.000000926 -0.000009819 24 6 -0.000019799 -0.000158161 -0.000104101 25 6 -0.000024819 0.000100346 -0.000051350 26 6 0.000127237 0.000184600 0.000091835 27 6 -0.000121448 -0.000145921 0.000067301 28 1 0.000066075 0.000053416 0.000041371 29 6 -0.000062665 -0.000049902 -0.000139511 30 1 -0.000086369 -0.000026018 -0.000117687 31 6 0.000033430 -0.000020488 -0.000064302 32 1 -0.000018260 -0.000005239 -0.000008734 33 1 0.000027971 0.000005731 0.000007209 34 1 0.000007405 -0.000042900 -0.000013072 35 6 -0.000091488 0.000403995 -0.000456836 36 6 -0.000324629 0.000025080 -0.000165669 37 6 -0.000085200 0.000155700 -0.000017990 38 6 -0.000080955 -0.000204139 0.000032409 39 1 0.000154032 -0.000219907 0.000272615 40 6 0.000025079 0.000030872 0.000139727 41 1 -0.000069507 -0.000176488 0.000268337 42 6 0.000033225 -0.000100460 -0.000044976 43 1 0.000040903 0.000038567 -0.000004783 44 1 -0.000022310 -0.000013070 -0.000007641 45 1 0.000005164 0.000012112 -0.000034844 46 6 -0.000434728 0.000107137 -0.000202894 47 6 0.000106797 0.000008253 0.000025082 48 6 0.000151645 0.000204278 0.000094354 49 6 0.000039730 -0.000017303 0.000069368 50 1 0.000343612 -0.000165488 0.000274436 51 6 0.000002275 0.000101755 -0.000146692 52 1 -0.000407571 0.000197288 0.000276154 53 6 0.000036220 -0.000022370 -0.000048828 54 1 -0.000043743 -0.000007231 -0.000026239 55 1 0.000107765 -0.000021201 0.000039287 56 1 -0.000050831 -0.000003235 0.000025345 57 6 -0.000444108 -0.001267135 -0.000134637 58 6 0.000044175 0.000418974 -0.000007794 59 6 0.000049801 0.000130826 -0.000049154 60 6 0.000113858 0.000121060 -0.000158730 61 1 -0.000021760 -0.000032712 0.000228549 62 6 -0.000061612 0.000179510 0.000131522 63 1 0.000026558 0.000030643 0.000174878 64 6 0.000052666 -0.000162522 0.000038228 65 1 -0.000054338 -0.000038446 -0.000019587 66 1 0.000003181 0.000000679 -0.000003265 67 1 0.000010086 0.000024029 0.000017521 68 35 0.000273917 -0.000788540 -0.000241070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465792 RMS 0.000256474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239706 RMS 0.000219894 Search for a local minimum. Step number 61 out of a maximum of 408 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 55 56 57 59 58 60 61 ITU= 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00001 0.00063 0.00146 0.00226 0.00282 Eigenvalues --- 0.00434 0.00678 0.00779 0.01122 0.01336 Eigenvalues --- 0.01443 0.01661 0.01687 0.01754 0.01887 Eigenvalues --- 0.01920 0.01966 0.02030 0.02053 0.02059 Eigenvalues --- 0.02069 0.02082 0.02086 0.02092 0.02105 Eigenvalues --- 0.02112 0.02117 0.02123 0.02123 0.02126 Eigenvalues --- 0.02127 0.02134 0.02136 0.02138 0.02140 Eigenvalues --- 0.02142 0.02144 0.02145 0.02149 0.02150 Eigenvalues --- 0.02154 0.02163 0.02165 0.02167 0.02172 Eigenvalues --- 0.02178 0.02187 0.02190 0.02211 0.02220 Eigenvalues --- 0.02266 0.02333 0.02370 0.02399 0.02676 Eigenvalues --- 0.02964 0.03103 0.03345 0.04013 0.04412 Eigenvalues --- 0.04653 0.04817 0.05872 0.05961 0.06428 Eigenvalues --- 0.07042 0.08062 0.08293 0.08620 0.08820 Eigenvalues --- 0.09200 0.09288 0.09991 0.10586 0.12189 Eigenvalues --- 0.12636 0.13487 0.14144 0.14754 0.15589 Eigenvalues --- 0.15769 0.15838 0.15941 0.15972 0.15984 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16018 0.16019 0.16029 0.16067 0.16144 Eigenvalues --- 0.16146 0.16249 0.16518 0.16674 0.17061 Eigenvalues --- 0.17479 0.17951 0.19492 0.20730 0.21378 Eigenvalues --- 0.21860 0.21939 0.21996 0.22003 0.22009 Eigenvalues --- 0.22027 0.22047 0.22063 0.22092 0.22123 Eigenvalues --- 0.22604 0.22971 0.23112 0.23489 0.23564 Eigenvalues --- 0.23746 0.23826 0.24406 0.24841 0.25199 Eigenvalues --- 0.26944 0.27454 0.28258 0.29032 0.30788 Eigenvalues --- 0.33576 0.33946 0.34049 0.34205 0.34235 Eigenvalues --- 0.34521 0.34772 0.34995 0.35037 0.35047 Eigenvalues --- 0.35071 0.35096 0.35124 0.35167 0.35188 Eigenvalues --- 0.35245 0.35266 0.35268 0.35277 0.35286 Eigenvalues --- 0.35328 0.35434 0.35461 0.35478 0.35512 Eigenvalues --- 0.35689 0.35943 0.36127 0.36282 0.36461 Eigenvalues --- 0.37169 0.39208 0.40982 0.41465 0.41640 Eigenvalues --- 0.41839 0.41871 0.41935 0.42025 0.42275 Eigenvalues --- 0.42624 0.43824 0.44515 0.44959 0.45286 Eigenvalues --- 0.45412 0.45491 0.45682 0.45737 0.45783 Eigenvalues --- 0.46002 0.46117 0.46165 0.46292 0.46338 Eigenvalues --- 0.46372 0.46564 0.46625 0.46755 0.46979 Eigenvalues --- 0.47499 0.52282 1.85458 Eigenvalue 1 is 1.32D-05 Eigenvector: D12 D18 D15 D68 D67 1 -0.54367 -0.54208 -0.53296 -0.08905 -0.08853 D72 D71 D70 D69 D82 1 -0.08677 -0.08625 -0.08625 -0.08573 -0.07828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 RFO step: Lambda=-1.46427474D-04. DidBck=T Rises=T En-DIIS coefs: 0.37542 0.62458 Iteration 1 RMS(Cart)= 0.01871058 RMS(Int)= 0.00375885 Iteration 2 RMS(Cart)= 0.00214259 RMS(Int)= 0.00017218 Iteration 3 RMS(Cart)= 0.00004190 RMS(Int)= 0.00017188 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52493 0.00016 -0.00054 0.00078 0.00023 3.52516 R2 4.31394 -0.00016 0.00217 -0.00208 0.00024 4.31417 R3 3.45581 -0.00021 -0.00040 -0.00233 -0.00273 3.45309 R4 3.45169 -0.00001 -0.00110 -0.00078 -0.00189 3.44981 R5 2.06861 0.00003 0.00010 0.00001 0.00011 2.06873 R6 2.06765 -0.00002 0.00017 -0.00004 0.00012 2.06777 R7 2.90329 0.00044 0.00030 0.00059 0.00091 2.90420 R8 2.07083 0.00006 0.00010 0.00007 0.00017 2.07100 R9 2.07176 0.00034 -0.00006 0.00092 0.00086 2.07262 R10 2.90542 -0.00024 -0.00052 0.00030 -0.00053 2.90489 R11 2.06629 0.00018 -0.00018 0.00029 0.00011 2.06640 R12 2.06780 -0.00022 0.00027 -0.00051 -0.00023 2.06757 R13 3.51624 -0.00007 -0.00018 -0.00062 -0.00086 3.51538 R14 4.51095 0.00061 -0.00258 0.00035 -0.00212 4.50883 R15 3.44986 0.00029 -0.00132 0.00087 -0.00045 3.44941 R16 3.45804 0.00017 0.00026 0.00018 0.00044 3.45848 R17 3.86615 -0.00026 0.00130 0.00070 0.00200 3.86815 R18 4.74166 0.00032 -0.00145 0.00192 0.00047 4.74213 R19 2.64903 -0.00049 -0.00094 -0.00013 -0.00106 2.64796 R20 2.64792 0.00036 0.00077 0.00056 0.00133 2.64924 R21 2.63524 0.00009 0.00059 -0.00034 0.00025 2.63549 R22 2.05067 -0.00010 -0.00014 0.00019 0.00004 2.05071 R23 2.63497 -0.00013 -0.00070 0.00030 -0.00040 2.63457 R24 2.05411 0.00007 -0.00003 0.00028 0.00026 2.05437 R25 2.63933 -0.00027 -0.00072 0.00028 -0.00045 2.63889 R26 2.05199 0.00000 -0.00004 0.00003 -0.00002 2.05197 R27 2.63738 0.00023 0.00082 -0.00030 0.00052 2.63790 R28 2.05159 -0.00000 0.00005 -0.00002 0.00003 2.05162 R29 2.05194 -0.00002 -0.00002 -0.00004 -0.00006 2.05187 R30 2.64942 0.00003 0.00028 -0.00023 0.00004 2.64946 R31 2.65232 0.00005 0.00019 -0.00025 -0.00005 2.65226 R32 2.63619 -0.00011 -0.00011 -0.00004 -0.00016 2.63603 R33 2.05005 -0.00001 0.00000 -0.00007 -0.00007 2.04999 R34 2.63226 -0.00008 0.00008 -0.00039 -0.00031 2.63195 R35 2.04753 0.00003 0.00032 -0.00059 -0.00027 2.04726 R36 2.63620 0.00010 0.00009 -0.00004 0.00005 2.63625 R37 2.05184 -0.00000 0.00002 0.00003 0.00005 2.05189 R38 2.63773 -0.00008 -0.00009 0.00012 0.00003 2.63777 R39 2.05096 0.00002 -0.00003 0.00003 -0.00000 2.05096 R40 2.05194 -0.00002 -0.00000 -0.00005 -0.00005 2.05189 R41 2.64896 0.00038 -0.00027 0.00053 0.00026 2.64922 R42 2.65183 0.00003 -0.00009 -0.00001 -0.00011 2.65172 R43 2.63461 0.00015 -0.00015 0.00023 0.00008 2.63469 R44 2.05031 0.00024 0.00035 0.00044 0.00079 2.05110 R45 2.63339 0.00004 0.00009 -0.00007 0.00002 2.63342 R46 2.04723 -0.00031 0.00012 -0.00018 -0.00007 2.04716 R47 2.63695 -0.00012 0.00011 -0.00006 0.00005 2.63701 R48 2.05222 -0.00002 0.00000 -0.00005 -0.00004 2.05217 R49 2.63741 -0.00013 -0.00014 -0.00010 -0.00024 2.63717 R50 2.05151 0.00003 0.00001 0.00003 0.00004 2.05155 R51 2.05196 -0.00002 -0.00003 -0.00003 -0.00006 2.05190 R52 2.65241 -0.00042 0.00010 -0.00068 -0.00058 2.65182 R53 2.64714 -0.00018 -0.00008 -0.00010 -0.00018 2.64696 R54 2.63247 -0.00000 0.00010 -0.00017 -0.00008 2.63239 R55 2.05240 0.00016 0.00018 0.00006 0.00023 2.05263 R56 2.63717 0.00002 -0.00006 0.00019 0.00013 2.63730 R57 2.05035 -0.00052 -0.00064 -0.00019 -0.00083 2.04953 R58 2.64048 0.00012 -0.00011 0.00054 0.00043 2.64091 R59 2.05206 0.00003 -0.00001 0.00005 0.00004 2.05210 R60 2.63521 0.00009 0.00012 -0.00012 0.00000 2.63521 R61 2.05163 -0.00000 -0.00003 -0.00001 -0.00004 2.05159 R62 2.05217 0.00001 0.00001 0.00003 0.00004 2.05221 R63 2.64279 -0.00026 -0.00059 0.00012 -0.00047 2.64232 R64 2.64545 -0.00003 0.00118 -0.00075 0.00043 2.64588 R65 2.64468 0.00013 0.00032 -0.00004 0.00029 2.64496 R66 2.04892 0.00019 -0.00010 0.00018 0.00007 2.04899 R67 2.63861 -0.00010 -0.00040 0.00013 -0.00027 2.63834 R68 2.05254 -0.00001 0.00003 0.00001 0.00004 2.05258 R69 2.63711 -0.00006 -0.00022 0.00007 -0.00016 2.63695 R70 2.05462 -0.00001 0.00005 -0.00005 -0.00001 2.05462 R71 2.63865 0.00011 0.00024 -0.00018 0.00006 2.63870 R72 2.05425 0.00000 0.00001 0.00003 0.00004 2.05429 R73 2.05306 -0.00001 0.00004 -0.00004 0.00000 2.05307 A1 2.04017 -0.00013 0.00220 -0.00482 -0.00237 2.03780 A2 1.75674 0.00019 -0.00145 0.00292 0.00152 1.75826 A3 1.80698 0.00038 0.00249 0.00031 0.00253 1.80951 A4 1.96050 -0.00016 -0.00111 -0.00423 -0.00544 1.95506 A5 2.02589 -0.00029 -0.00293 0.00412 0.00116 2.02706 A6 1.84349 0.00012 0.00113 0.00231 0.00350 1.84699 A7 1.84512 -0.00020 -0.00198 -0.00006 -0.00202 1.84311 A8 1.86582 0.00006 0.00034 0.00067 0.00100 1.86682 A9 2.03555 0.00030 0.00332 0.00088 0.00418 2.03974 A10 1.85995 0.00005 -0.00021 -0.00076 -0.00097 1.85898 A11 1.91015 -0.00003 -0.00095 -0.00067 -0.00158 1.90857 A12 1.93751 -0.00019 -0.00081 -0.00018 -0.00103 1.93648 A13 1.88491 0.00012 -0.00121 -0.00042 -0.00153 1.88338 A14 1.93804 0.00017 0.00066 0.00159 0.00237 1.94041 A15 1.97856 -0.00054 -0.00050 -0.00120 -0.00208 1.97648 A16 1.85172 -0.00013 -0.00042 -0.00038 -0.00086 1.85087 A17 1.89176 0.00022 0.00042 -0.00113 -0.00063 1.89113 A18 1.91368 0.00019 0.00101 0.00147 0.00262 1.91630 A19 1.92950 -0.00006 -0.00037 -0.00036 -0.00065 1.92886 A20 1.91568 -0.00035 0.00041 -0.00295 -0.00273 1.91295 A21 1.95350 0.00045 0.00092 0.00269 0.00378 1.95728 A22 1.86853 0.00017 -0.00069 0.00089 0.00022 1.86876 A23 1.88926 -0.00030 -0.00094 0.00069 -0.00032 1.88893 A24 1.90515 0.00008 0.00060 -0.00100 -0.00043 1.90472 A25 2.04546 -0.00037 0.00307 -0.00359 -0.00030 2.04516 A26 1.81142 0.00067 0.00029 0.00343 0.00344 1.81486 A27 1.76421 -0.00091 0.00006 -0.00077 -0.00056 1.76365 A28 2.05964 -0.00032 -0.00953 -0.00050 -0.01000 2.04964 A29 1.91339 0.00124 0.00524 0.00236 0.00746 1.92085 A30 1.83699 -0.00044 0.00205 -0.00084 0.00126 1.83824 A31 1.69242 0.00011 -0.00306 0.00464 0.00120 1.69362 A32 1.49524 -0.00033 0.00061 -0.00206 -0.00115 1.49409 A33 3.05169 -0.00091 0.00245 -0.00865 -0.00724 3.04445 A34 3.03335 0.00050 0.00273 0.00035 0.00320 3.03655 A35 1.53864 0.00080 0.00081 0.00569 0.00566 1.54430 A36 1.55645 -0.00057 0.00190 -0.00659 -0.00366 1.55279 A37 2.13264 0.00068 0.00165 0.00179 0.00344 2.13608 A38 2.06148 -0.00059 -0.00116 -0.00146 -0.00262 2.05886 A39 2.08666 -0.00009 -0.00039 -0.00015 -0.00053 2.08613 A40 2.09465 0.00016 0.00054 0.00023 0.00077 2.09542 A41 2.09418 -0.00007 0.00033 -0.00015 0.00018 2.09436 A42 2.09422 -0.00009 -0.00086 -0.00007 -0.00093 2.09329 A43 2.09916 -0.00003 -0.00003 -0.00022 -0.00025 2.09891 A44 2.08132 -0.00005 -0.00032 0.00088 0.00056 2.08187 A45 2.10259 0.00008 0.00032 -0.00069 -0.00037 2.10222 A46 2.09755 0.00002 -0.00012 0.00008 -0.00005 2.09751 A47 2.09044 -0.00006 -0.00063 0.00020 -0.00043 2.09001 A48 2.09518 0.00003 0.00076 -0.00027 0.00048 2.09566 A49 2.09383 0.00002 0.00029 0.00022 0.00052 2.09435 A50 2.09052 -0.00003 0.00003 -0.00059 -0.00056 2.08997 A51 2.09877 0.00000 -0.00034 0.00036 0.00002 2.09879 A52 2.09449 -0.00008 -0.00031 -0.00015 -0.00045 2.09404 A53 2.09354 0.00006 0.00071 -0.00047 0.00024 2.09378 A54 2.09514 0.00002 -0.00040 0.00062 0.00021 2.09535 A55 2.10500 0.00016 -0.00034 -0.00056 -0.00091 2.10409 A56 2.09503 -0.00013 0.00035 0.00063 0.00098 2.09601 A57 2.08087 -0.00004 -0.00023 -0.00016 -0.00038 2.08049 A58 2.10192 -0.00007 0.00008 -0.00005 0.00003 2.10196 A59 2.10332 0.00010 -0.00016 0.00014 -0.00003 2.10329 A60 2.07791 -0.00002 0.00007 -0.00009 -0.00001 2.07790 A61 2.09606 0.00011 0.00004 0.00048 0.00051 2.09657 A62 2.09737 -0.00006 0.00052 -0.00087 -0.00035 2.09702 A63 2.08971 -0.00005 -0.00058 0.00037 -0.00021 2.08950 A64 2.09506 0.00008 0.00011 0.00013 0.00024 2.09530 A65 2.08920 -0.00005 -0.00017 -0.00010 -0.00027 2.08893 A66 2.09892 -0.00003 0.00006 -0.00003 0.00003 2.09895 A67 2.10164 -0.00008 0.00012 -0.00026 -0.00014 2.10151 A68 2.08141 0.00005 -0.00020 0.00019 -0.00000 2.08140 A69 2.10001 0.00003 0.00008 0.00008 0.00015 2.10016 A70 2.09064 -0.00000 -0.00013 -0.00009 -0.00021 2.09042 A71 2.09532 0.00004 0.00007 0.00013 0.00020 2.09552 A72 2.09721 -0.00004 0.00005 -0.00004 0.00001 2.09722 A73 2.10895 0.00035 -0.00150 0.00291 0.00143 2.11037 A74 2.08989 0.00003 0.00093 -0.00224 -0.00130 2.08860 A75 2.08049 -0.00038 -0.00023 -0.00052 -0.00075 2.07974 A76 2.10199 0.00015 0.00017 0.00014 0.00031 2.10229 A77 2.10250 0.00022 -0.00004 0.00124 0.00120 2.10370 A78 2.07868 -0.00036 -0.00012 -0.00140 -0.00152 2.07716 A79 2.09684 0.00017 0.00019 0.00035 0.00053 2.09738 A80 2.08935 0.00000 0.00054 -0.00019 0.00035 2.08970 A81 2.09689 -0.00018 -0.00074 -0.00017 -0.00091 2.09598 A82 2.09564 0.00003 0.00002 0.00016 0.00018 2.09582 A83 2.09006 -0.00007 -0.00014 -0.00028 -0.00042 2.08964 A84 2.09749 0.00004 0.00012 0.00011 0.00024 2.09773 A85 2.10060 0.00013 -0.00010 0.00021 0.00012 2.10072 A86 2.08568 -0.00006 0.00004 -0.00026 -0.00022 2.08546 A87 2.09688 -0.00007 0.00006 0.00003 0.00009 2.09697 A88 2.09052 -0.00009 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-0.00030 0.00020 -0.00010 -3.13389 D179 3.12464 0.00008 0.00033 0.00039 0.00073 3.12536 D180 -0.00749 0.00003 0.00055 0.00032 0.00086 -0.00663 D181 -3.10700 0.00013 0.00390 0.00390 0.00781 -3.09918 D182 0.01713 0.00011 0.00419 0.00470 0.00890 0.02603 D183 0.02808 -0.00011 0.00074 -0.00459 -0.00386 0.02423 D184 -3.13098 -0.00013 0.00103 -0.00380 -0.00277 -3.13374 D185 3.11283 -0.00017 -0.00322 -0.00566 -0.00886 3.10397 D186 -0.02333 -0.00007 -0.00310 -0.00346 -0.00655 -0.02988 D187 -0.02258 0.00005 -0.00029 0.00240 0.00210 -0.02048 D188 3.12444 0.00016 -0.00018 0.00460 0.00441 3.12886 D189 -0.01027 0.00008 -0.00052 0.00372 0.00320 -0.00707 D190 3.13045 0.00005 0.00045 0.00288 0.00332 3.13378 D191 -3.13465 0.00010 -0.00082 0.00293 0.00212 -3.13253 D192 0.00607 0.00007 0.00015 0.00209 0.00224 0.00831 D193 -0.00084 0.00003 -0.00039 0.00069 0.00031 -0.00053 D194 -3.13715 0.00002 0.00008 0.00112 0.00120 -3.13595 D195 3.13537 -0.00008 -0.00050 -0.00149 -0.00198 3.13339 D196 -0.00094 -0.00008 -0.00004 -0.00105 -0.00108 -0.00203 D197 -0.01350 0.00001 -0.00018 -0.00055 -0.00073 -0.01423 D198 3.13930 -0.00005 0.00079 -0.00326 -0.00248 3.13683 D199 3.12897 0.00003 -0.00115 0.00029 -0.00085 3.12811 D200 -0.00142 -0.00002 -0.00018 -0.00242 -0.00260 -0.00401 D201 0.01900 -0.00006 0.00062 -0.00163 -0.00101 0.01799 D202 -3.13381 -0.00001 -0.00035 0.00109 0.00073 -3.13307 D203 -3.12790 -0.00006 0.00015 -0.00206 -0.00191 -3.12980 D204 0.00249 -0.00000 -0.00081 0.00065 -0.00016 0.00232 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.090465 0.001800 NO RMS Displacement 0.019312 0.001200 NO Predicted change in Energy=-8.991669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.491330 -0.224520 -1.127974 2 6 0 -0.822668 -0.319451 -2.866859 3 1 0 -0.678094 -1.385605 -3.068924 4 1 0 -1.620977 0.018192 -3.534700 5 6 0 0.486226 0.434604 -3.149816 6 1 0 0.572867 0.564016 -4.234617 7 1 0 0.460948 1.445439 -2.724962 8 6 0 1.735118 -0.309195 -2.649798 9 1 0 2.629046 0.053814 -3.164423 10 1 0 1.643549 -1.375244 -2.878341 11 15 0 1.991235 -0.097843 -0.819415 12 46 0 0.040785 -0.027931 0.553066 13 6 0 -2.415378 -1.798033 -1.032075 14 6 0 -3.673547 -1.966967 -1.625331 15 6 0 -1.792425 -2.889389 -0.410584 16 6 0 -4.300881 -3.212056 -1.590293 17 1 0 -4.167567 -1.124786 -2.098946 18 6 0 -2.419711 -4.134144 -0.382945 19 1 0 -0.825080 -2.749277 0.065285 20 6 0 -3.675547 -4.295987 -0.970541 21 1 0 -5.279199 -3.335445 -2.044993 22 1 0 -1.933564 -4.971550 0.108067 23 1 0 -4.168968 -5.262769 -0.941572 24 6 0 -2.754779 1.089800 -1.222490 25 6 0 -2.594404 2.170806 -2.100785 26 6 0 -3.852068 1.075358 -0.347499 27 6 0 -3.521466 3.212997 -2.115255 28 1 0 -1.743776 2.212993 -2.772692 29 6 0 -4.778688 2.114883 -0.371145 30 1 0 -3.974652 0.262550 0.358190 31 6 0 -4.617741 3.184866 -1.252973 32 1 0 -3.385609 4.044100 -2.800672 33 1 0 -5.619642 2.091504 0.314545 34 1 0 -5.339449 3.996040 -1.264008 35 6 0 3.266251 -1.337071 -0.406440 36 6 0 3.216515 -2.629449 -0.947396 37 6 0 4.240641 -1.036371 0.557508 38 6 0 4.141429 -3.595951 -0.554648 39 1 0 2.453072 -2.895021 -1.671762 40 6 0 5.162910 -2.005681 0.947153 41 1 0 4.263311 -0.052188 1.009652 42 6 0 5.119717 -3.284657 0.390504 43 1 0 4.096103 -4.591480 -0.986135 44 1 0 5.911615 -1.761238 1.694342 45 1 0 5.839405 -4.037758 0.696922 46 6 0 2.851838 1.516572 -0.769758 47 6 0 4.090831 1.703846 -1.401448 48 6 0 2.241562 2.597245 -0.120377 49 6 0 4.703150 2.955019 -1.392048 50 1 0 4.586593 0.865369 -1.882094 51 6 0 2.853569 3.851493 -0.118844 52 1 0 1.306565 2.440853 0.406497 53 6 0 4.081750 4.032032 -0.754128 54 1 0 5.665324 3.089865 -1.877094 55 1 0 2.374987 4.682144 0.390692 56 1 0 4.560470 5.006772 -0.746147 57 6 0 -1.575096 0.232573 1.782302 58 6 0 -2.360094 -0.821878 2.258782 59 6 0 -1.917652 1.541349 2.143056 60 6 0 -3.482872 -0.571593 3.056127 61 1 0 -2.116720 -1.847143 2.003314 62 6 0 -3.034455 1.793750 2.941980 63 1 0 -1.316363 2.376381 1.795260 64 6 0 -3.828630 0.737606 3.393222 65 1 0 -4.085993 -1.403390 3.411775 66 1 0 -3.287034 2.817340 3.206975 67 1 0 -4.702588 0.932684 4.008434 68 35 0 1.539038 0.165473 2.556827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138186 0.0691998 0.0636179 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5581.1379936516 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5580.9170124095 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24961 LenP2D= 76109. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999928 -0.011930 0.000807 0.000349 Ang= -1.37 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36200124 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24961 LenP2D= 76109. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000291620 -0.000031820 0.000307593 2 6 0.000232387 -0.000128853 -0.000041088 3 1 -0.000054021 -0.000019986 -0.000007868 4 1 0.000020056 -0.000026900 0.000014776 5 6 -0.000443629 0.000138225 0.000185795 6 1 0.000000983 0.000000499 0.000022141 7 1 0.000052431 -0.000027637 -0.000081346 8 6 0.000142296 0.000069621 -0.000118344 9 1 -0.000215063 -0.000054098 -0.000087753 10 1 0.000220356 0.000116249 -0.000041527 11 15 -0.000016988 -0.000475545 -0.000117471 12 46 0.000779282 0.000684507 -0.000302101 13 6 0.000480711 0.000184404 -0.000004790 14 6 -0.000156979 -0.000018874 -0.000138384 15 6 -0.000013342 -0.000270950 0.000156686 16 6 -0.000026628 -0.000269269 -0.000011494 17 1 -0.000093592 -0.000026936 0.000028883 18 6 -0.000190364 0.000026130 -0.000051106 19 1 0.000024424 0.000084175 -0.000051843 20 6 0.000219929 0.000233026 0.000029412 21 1 0.000003218 0.000012925 -0.000010921 22 1 0.000018386 -0.000000093 0.000015180 23 1 -0.000022363 -0.000023726 -0.000008352 24 6 0.000060931 0.000020325 0.000057029 25 6 -0.000046941 0.000173285 -0.000065064 26 6 -0.000062032 0.000004973 -0.000012535 27 6 -0.000119576 -0.000052810 0.000094305 28 1 0.000026981 0.000066500 0.000023666 29 6 0.000074333 0.000123231 0.000021167 30 1 0.000074403 -0.000062352 -0.000047575 31 6 0.000057597 -0.000096627 -0.000055789 32 1 -0.000000987 -0.000010179 -0.000016842 33 1 -0.000010824 -0.000010366 -0.000017157 34 1 0.000004437 -0.000018204 -0.000014482 35 6 -0.000209659 0.000309275 -0.000223485 36 6 -0.000042175 0.000051640 0.000003892 37 6 -0.000180881 0.000187936 -0.000079630 38 6 -0.000074505 -0.000143322 0.000017870 39 1 0.000022090 -0.000050980 0.000079245 40 6 0.000024807 0.000045028 0.000073724 41 1 -0.000091188 -0.000063134 0.000316870 42 6 0.000047536 -0.000019352 -0.000001376 43 1 0.000026176 0.000015339 0.000002380 44 1 -0.000010367 -0.000008873 0.000008426 45 1 -0.000003412 0.000003469 -0.000000640 46 6 -0.000067465 -0.000181242 -0.000341284 47 6 0.000066122 -0.000080094 0.000065211 48 6 -0.000186445 -0.000075819 0.000108963 49 6 0.000014817 -0.000035880 0.000043108 50 1 0.000095718 0.000051908 0.000168620 51 6 0.000056815 0.000030806 -0.000038997 52 1 0.000058519 0.000101727 0.000146253 53 6 -0.000046185 0.000008961 0.000025378 54 1 -0.000012989 -0.000004617 -0.000000338 55 1 0.000007623 -0.000006265 -0.000001808 56 1 -0.000002830 -0.000005900 0.000002202 57 6 -0.000264902 -0.000440083 0.000098884 58 6 -0.000077967 0.000047582 -0.000192930 59 6 -0.000075788 0.000053947 -0.000067614 60 6 0.000051770 0.000023543 -0.000069241 61 1 -0.000035437 -0.000034127 0.000208274 62 6 -0.000066653 0.000096671 0.000029812 63 1 0.000046768 0.000066176 0.000114595 64 6 0.000061594 -0.000077537 -0.000008675 65 1 0.000002542 0.000007158 0.000033830 66 1 -0.000018682 -0.000014733 0.000005896 67 1 -0.000016967 -0.000025908 -0.000008669 68 35 0.000173411 -0.000146149 -0.000171544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779282 RMS 0.000142009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541907 RMS 0.000112095 Search for a local minimum. Step number 62 out of a maximum of 408 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 56 57 58 60 61 62 DE= -7.59D-05 DEPred=-8.99D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 8.4090D-02 1.2128D+00 Trust test= 8.45D-01 RLast= 4.04D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00020 0.00090 0.00146 0.00294 Eigenvalues --- 0.00427 0.00619 0.00751 0.01140 0.01326 Eigenvalues --- 0.01490 0.01584 0.01678 0.01721 0.01870 Eigenvalues --- 0.01894 0.01934 0.02025 0.02042 0.02062 Eigenvalues --- 0.02065 0.02074 0.02083 0.02092 0.02105 Eigenvalues --- 0.02111 0.02112 0.02122 0.02124 0.02126 Eigenvalues --- 0.02132 0.02135 0.02136 0.02138 0.02140 Eigenvalues --- 0.02143 0.02144 0.02146 0.02147 0.02150 Eigenvalues --- 0.02155 0.02157 0.02163 0.02167 0.02170 Eigenvalues --- 0.02177 0.02186 0.02193 0.02201 0.02217 Eigenvalues --- 0.02252 0.02321 0.02352 0.02427 0.02689 Eigenvalues --- 0.02947 0.03076 0.03456 0.04202 0.04487 Eigenvalues --- 0.04660 0.04811 0.05814 0.06087 0.06413 Eigenvalues --- 0.06975 0.08013 0.08298 0.08569 0.08640 Eigenvalues --- 0.08863 0.09194 0.10144 0.10924 0.11510 Eigenvalues --- 0.12286 0.12848 0.13936 0.14281 0.15060 Eigenvalues --- 0.15590 0.15760 0.15947 0.15965 0.15980 Eigenvalues --- 0.15992 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16018 0.16028 0.16047 0.16062 0.16090 Eigenvalues --- 0.16157 0.16241 0.16342 0.16366 0.16646 Eigenvalues --- 0.17043 0.17443 0.17998 0.20680 0.21276 Eigenvalues --- 0.21853 0.21926 0.21987 0.22005 0.22008 Eigenvalues --- 0.22018 0.22024 0.22058 0.22071 0.22130 Eigenvalues --- 0.22564 0.22717 0.23165 0.23533 0.23545 Eigenvalues --- 0.23683 0.24037 0.24079 0.24565 0.24976 Eigenvalues --- 0.25704 0.26418 0.27728 0.29128 0.29305 Eigenvalues --- 0.33585 0.33993 0.34053 0.34200 0.34261 Eigenvalues --- 0.34418 0.34600 0.34768 0.35002 0.35040 Eigenvalues --- 0.35070 0.35095 0.35118 0.35140 0.35187 Eigenvalues --- 0.35239 0.35259 0.35266 0.35269 0.35282 Eigenvalues --- 0.35295 0.35437 0.35455 0.35472 0.35495 Eigenvalues --- 0.35550 0.35930 0.35960 0.36245 0.36482 Eigenvalues --- 0.36699 0.38739 0.40889 0.41460 0.41485 Eigenvalues --- 0.41820 0.41839 0.41910 0.41952 0.42111 Eigenvalues --- 0.42520 0.42927 0.44425 0.44895 0.45208 Eigenvalues --- 0.45320 0.45494 0.45514 0.45723 0.45748 Eigenvalues --- 0.45931 0.46063 0.46134 0.46268 0.46307 Eigenvalues --- 0.46388 0.46432 0.46599 0.46629 0.46780 Eigenvalues --- 0.47062 0.52098 1.80488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 RFO step: Lambda=-2.82055095D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.77085 1.22915 -2.00000 Iteration 1 RMS(Cart)= 0.05621979 RMS(Int)= 0.00063027 Iteration 2 RMS(Cart)= 0.00101884 RMS(Int)= 0.00016391 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52516 -0.00008 0.00191 -0.00200 -0.00005 3.52511 R2 4.31417 0.00020 -0.00678 0.00560 -0.00119 4.31298 R3 3.45309 0.00018 -0.00082 0.00134 0.00052 3.45361 R4 3.44981 0.00014 0.00208 -0.00222 -0.00014 3.44967 R5 2.06873 0.00001 -0.00023 0.00017 -0.00006 2.06867 R6 2.06777 0.00000 -0.00044 0.00050 0.00006 2.06783 R7 2.90420 0.00015 -0.00027 0.00168 0.00156 2.90576 R8 2.07100 0.00002 -0.00018 0.00008 -0.00010 2.07090 R9 2.07262 0.00005 0.00085 -0.00096 -0.00010 2.07251 R10 2.90489 -0.00024 0.00125 -0.00181 -0.00063 2.90426 R11 2.06640 0.00013 0.00065 -0.00009 0.00056 2.06696 R12 2.06757 -0.00007 -0.00106 0.00078 -0.00028 2.06729 R13 3.51538 -0.00008 -0.00010 0.00057 0.00046 3.51585 R14 4.50883 0.00054 0.00663 -0.00455 0.00202 4.51085 R15 3.44941 0.00010 0.00387 -0.00151 0.00236 3.45177 R16 3.45848 -0.00019 -0.00048 -0.00080 -0.00129 3.45719 R17 3.86815 -0.00034 -0.00261 0.00082 -0.00179 3.86636 R18 4.74213 0.00007 0.00499 -0.00165 0.00334 4.74548 R19 2.64796 -0.00025 0.00219 -0.00289 -0.00070 2.64726 R20 2.64924 0.00014 -0.00144 0.00203 0.00059 2.64983 R21 2.63549 0.00009 -0.00170 0.00153 -0.00017 2.63532 R22 2.05071 -0.00006 0.00049 -0.00056 -0.00007 2.05064 R23 2.63457 -0.00009 0.00194 -0.00184 0.00010 2.63467 R24 2.05437 -0.00002 0.00028 0.00001 0.00030 2.05467 R25 2.63889 -0.00018 0.00197 -0.00215 -0.00017 2.63871 R26 2.05197 0.00000 0.00013 -0.00003 0.00010 2.05207 R27 2.63790 0.00012 -0.00223 0.00208 -0.00015 2.63775 R28 2.05162 -0.00000 -0.00013 0.00003 -0.00010 2.05152 R29 2.05187 0.00000 0.00002 -0.00002 -0.00000 2.05187 R30 2.64946 0.00017 -0.00085 0.00094 0.00009 2.64954 R31 2.65226 0.00010 -0.00066 0.00091 0.00024 2.65251 R32 2.63603 -0.00008 0.00024 -0.00028 -0.00003 2.63599 R33 2.04999 0.00001 -0.00005 -0.00003 -0.00009 2.04990 R34 2.63195 0.00003 -0.00049 0.00027 -0.00022 2.63172 R35 2.04726 0.00008 -0.00124 0.00022 -0.00101 2.04625 R36 2.63625 0.00010 -0.00025 0.00041 0.00015 2.63640 R37 2.05189 -0.00001 -0.00002 -0.00003 -0.00005 2.05184 R38 2.63777 -0.00011 0.00031 -0.00034 -0.00003 2.63774 R39 2.05096 0.00001 0.00009 -0.00002 0.00008 2.05104 R40 2.05189 -0.00000 -0.00003 0.00002 -0.00001 2.05188 R41 2.64922 0.00017 0.00107 -0.00030 0.00077 2.65000 R42 2.65172 0.00000 0.00021 -0.00157 -0.00136 2.65035 R43 2.63469 0.00008 0.00055 -0.00068 -0.00013 2.63456 R44 2.05110 0.00005 -0.00050 0.00076 0.00025 2.05135 R45 2.63342 0.00001 -0.00028 0.00037 0.00009 2.63351 R46 2.04716 -0.00029 -0.00043 -0.00017 -0.00060 2.04656 R47 2.63701 -0.00008 -0.00030 0.00029 -0.00002 2.63699 R48 2.05217 -0.00001 -0.00005 0.00001 -0.00003 2.05214 R49 2.63717 -0.00002 0.00027 -0.00040 -0.00013 2.63704 R50 2.05155 0.00001 0.00001 -0.00001 0.00000 2.05156 R51 2.05190 -0.00000 0.00004 -0.00004 0.00001 2.05191 R52 2.65182 -0.00010 -0.00077 0.00029 -0.00048 2.65134 R53 2.64696 -0.00024 0.00011 0.00071 0.00083 2.64778 R54 2.63239 -0.00004 -0.00037 0.00028 -0.00009 2.63230 R55 2.05263 0.00008 -0.00039 0.00011 -0.00028 2.05235 R56 2.63730 0.00002 0.00028 -0.00023 0.00005 2.63735 R57 2.04953 -0.00003 0.00141 -0.00135 0.00006 2.04959 R58 2.64091 0.00004 0.00068 -0.00040 0.00027 2.64118 R59 2.05210 0.00001 0.00007 -0.00003 0.00004 2.05214 R60 2.63521 0.00008 -0.00039 0.00036 -0.00003 2.63518 R61 2.05159 0.00000 0.00008 -0.00004 0.00003 2.05162 R62 2.05221 -0.00000 -0.00001 -0.00002 -0.00003 2.05218 R63 2.64232 -0.00009 0.00152 -0.00205 -0.00054 2.64179 R64 2.64588 -0.00001 -0.00343 0.00269 -0.00075 2.64513 R65 2.64496 0.00004 -0.00082 0.00121 0.00039 2.64535 R66 2.04899 0.00018 0.00039 0.00027 0.00065 2.04965 R67 2.63834 -0.00002 0.00108 -0.00067 0.00041 2.63876 R68 2.05258 0.00001 -0.00006 -0.00005 -0.00011 2.05247 R69 2.63695 0.00001 0.00060 -0.00072 -0.00012 2.63683 R70 2.05462 0.00000 -0.00015 0.00006 -0.00009 2.05452 R71 2.63870 0.00014 -0.00071 0.00062 -0.00008 2.63862 R72 2.05429 -0.00002 0.00001 0.00006 0.00007 2.05436 R73 2.05307 -0.00001 -0.00012 0.00009 -0.00003 2.05303 A1 2.03780 0.00010 -0.00887 0.00883 -0.00011 2.03769 A2 1.75826 0.00003 0.00580 -0.00416 0.00176 1.76001 A3 1.80951 -0.00002 -0.00601 0.00882 0.00278 1.81229 A4 1.95506 -0.00005 -0.00065 0.00025 -0.00037 1.95469 A5 2.02706 -0.00003 0.01028 -0.01421 -0.00392 2.02314 A6 1.84699 -0.00002 -0.00091 0.00173 0.00079 1.84778 A7 1.84311 0.00000 0.00479 -0.00571 -0.00086 1.84225 A8 1.86682 0.00001 -0.00032 -0.00019 -0.00048 1.86633 A9 2.03974 -0.00002 -0.00740 0.00754 -0.00001 2.03973 A10 1.85898 0.00000 -0.00009 0.00039 0.00028 1.85927 A11 1.90857 -0.00000 0.00184 -0.00070 0.00116 1.90973 A12 1.93648 0.00001 0.00180 -0.00199 -0.00012 1.93636 A13 1.88338 0.00004 0.00269 -0.00257 0.00023 1.88361 A14 1.94041 0.00000 -0.00028 -0.00010 -0.00028 1.94013 A15 1.97648 -0.00013 0.00001 0.00236 0.00203 1.97850 A16 1.85087 0.00000 0.00070 -0.00051 0.00013 1.85100 A17 1.89113 0.00005 -0.00183 0.00130 -0.00046 1.89068 A18 1.91630 0.00005 -0.00122 -0.00065 -0.00173 1.91457 A19 1.92886 0.00002 0.00070 -0.00181 -0.00102 1.92784 A20 1.91295 -0.00018 -0.00341 0.00426 0.00069 1.91364 A21 1.95728 0.00026 -0.00003 0.00455 0.00460 1.96188 A22 1.86876 0.00009 0.00238 -0.00267 -0.00028 1.86848 A23 1.88893 -0.00024 0.00278 -0.00034 0.00241 1.89134 A24 1.90472 0.00005 -0.00226 -0.00442 -0.00671 1.89801 A25 2.04516 -0.00016 -0.01005 0.00610 -0.00412 2.04104 A26 1.81486 -0.00019 0.00171 -0.00485 -0.00320 1.81166 A27 1.76365 -0.00015 -0.00062 0.00448 0.00406 1.76771 A28 2.04964 0.00050 0.02282 -0.01167 0.01132 2.06096 A29 1.92085 0.00030 -0.01102 0.00587 -0.00523 1.91562 A30 1.83824 -0.00043 -0.00558 0.00186 -0.00376 1.83448 A31 1.69362 -0.00010 0.01072 -0.00774 0.00271 1.69633 A32 1.49409 0.00002 -0.00285 0.00812 0.00602 1.50011 A33 3.04445 -0.00040 -0.01344 0.01266 -0.00028 3.04417 A34 3.03655 0.00020 -0.00627 -0.00575 -0.01204 3.02451 A35 1.54430 0.00050 0.00176 -0.00424 -0.00285 1.54145 A36 1.55279 -0.00041 -0.00890 0.00336 -0.00537 1.54743 A37 2.13608 0.00010 -0.00265 0.00587 0.00322 2.13930 A38 2.05886 -0.00008 0.00170 -0.00478 -0.00307 2.05578 A39 2.08613 -0.00002 0.00082 -0.00072 0.00010 2.08622 A40 2.09542 0.00003 -0.00112 0.00070 -0.00043 2.09499 A41 2.09436 -0.00007 -0.00092 0.00038 -0.00055 2.09382 A42 2.09329 0.00004 0.00203 -0.00105 0.00099 2.09427 A43 2.09891 0.00002 -0.00011 0.00033 0.00022 2.09913 A44 2.08187 -0.00010 0.00147 -0.00160 -0.00013 2.08174 A45 2.10222 0.00009 -0.00131 0.00116 -0.00015 2.10207 A46 2.09751 0.00002 0.00036 0.00022 0.00057 2.09808 A47 2.09001 -0.00002 0.00169 -0.00133 0.00036 2.09037 A48 2.09566 0.00000 -0.00205 0.00111 -0.00094 2.09473 A49 2.09435 -0.00004 -0.00055 0.00005 -0.00049 2.09385 A50 2.08997 0.00004 -0.00052 0.00065 0.00013 2.09010 A51 2.09879 -0.00000 0.00110 -0.00077 0.00033 2.09912 A52 2.09404 -0.00001 0.00063 -0.00061 0.00002 2.09406 A53 2.09378 0.00004 -0.00209 0.00121 -0.00088 2.09290 A54 2.09535 -0.00003 0.00146 -0.00060 0.00086 2.09621 A55 2.10409 0.00011 0.00040 0.00169 0.00210 2.10619 A56 2.09601 -0.00007 -0.00037 -0.00222 -0.00258 2.09343 A57 2.08049 -0.00003 0.00043 -0.00015 0.00028 2.08076 A58 2.10196 -0.00005 -0.00023 -0.00022 -0.00046 2.10150 A59 2.10329 0.00009 0.00050 0.00063 0.00114 2.10443 A60 2.07790 -0.00004 -0.00024 -0.00043 -0.00067 2.07723 A61 2.09657 0.00001 0.00027 -0.00016 0.00010 2.09667 A62 2.09702 0.00006 -0.00195 0.00134 -0.00060 2.09642 A63 2.08950 -0.00008 0.00170 -0.00119 0.00051 2.09001 A64 2.09530 0.00004 -0.00016 0.00037 0.00022 2.09552 A65 2.08893 -0.00001 0.00033 -0.00035 -0.00002 2.08891 A66 2.09895 -0.00003 -0.00017 -0.00002 -0.00019 2.09875 A67 2.10151 -0.00000 -0.00049 0.00025 -0.00024 2.10127 A68 2.08140 -0.00001 0.00063 -0.00041 0.00021 2.08162 A69 2.10016 0.00001 -0.00013 0.00018 0.00004 2.10021 A70 2.09042 0.00003 0.00024 -0.00008 0.00016 2.09058 A71 2.09552 0.00001 -0.00007 0.00016 0.00009 2.09561 A72 2.09722 -0.00004 -0.00015 -0.00009 -0.00024 2.09698 A73 2.11037 -0.00013 0.00589 -0.01153 -0.00566 2.10472 A74 2.08860 0.00027 -0.00398 0.00997 0.00597 2.09457 A75 2.07974 -0.00013 0.00017 0.00035 0.00051 2.08025 A76 2.10229 0.00007 -0.00030 0.00005 -0.00025 2.10204 A77 2.10370 0.00004 0.00106 -0.00169 -0.00063 2.10307 A78 2.07716 -0.00012 -0.00078 0.00163 0.00084 2.07800 A79 2.09738 0.00002 -0.00020 0.00003 -0.00018 2.09720 A80 2.08970 0.00001 -0.00145 0.00124 -0.00022 2.08947 A81 2.09598 -0.00003 0.00167 -0.00118 0.00048 2.09647 A82 2.09582 -0.00002 0.00008 -0.00043 -0.00035 2.09547 A83 2.08964 -0.00002 0.00013 0.00042 0.00055 2.09019 A84 2.09773 0.00004 -0.00022 0.00001 -0.00021 2.09752 A85 2.10072 0.00008 0.00040 -0.00043 -0.00003 2.10069 A86 2.08546 -0.00003 -0.00028 0.00094 0.00066 2.08612 A87 2.09697 -0.00005 -0.00011 -0.00052 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-0.01456 0.04161 0.02683 -2.14400 D17 0.87590 0.00010 -0.01791 0.03543 0.01774 0.89364 D18 1.10055 -0.00003 0.06209 -0.00469 0.05728 1.15783 D19 -1.35361 0.00001 0.01004 -0.03892 -0.02888 -1.38250 D20 1.71763 0.00001 0.00817 -0.03287 -0.02471 1.69292 D21 2.75106 -0.00010 0.01732 -0.04699 -0.02966 2.72140 D22 -0.46089 -0.00010 0.01545 -0.04094 -0.02548 -0.48637 D23 0.52598 -0.00001 0.00537 -0.03039 -0.02502 0.50096 D24 -2.68596 -0.00002 0.00350 -0.02434 -0.02084 -2.70681 D25 -0.56670 -0.00005 0.01663 -0.00211 0.01460 -0.55210 D26 2.65294 -0.00003 0.00943 0.00816 0.01768 2.67062 D27 1.69287 0.00004 0.00728 0.00675 0.01395 1.70682 D28 -1.37068 0.00006 0.00008 0.01703 0.01703 -1.35364 D29 -2.40916 -0.00006 0.01275 -0.00134 0.01141 -2.39776 D30 0.81048 -0.00004 0.00556 0.00893 0.01448 0.82496 D31 -2.82279 -0.00002 0.02102 -0.02332 -0.00230 -2.82509 D32 -0.80001 0.00001 0.02328 -0.02550 -0.00216 -0.80218 D33 1.36720 -0.00002 0.02145 -0.02465 -0.00315 1.36405 D34 1.36887 -0.00001 0.01841 -0.02048 -0.00208 1.36679 D35 -2.89154 0.00002 0.02067 -0.02266 -0.00194 -2.89348 D36 -0.72432 -0.00001 0.01885 -0.02182 -0.00293 -0.72725 D37 -0.67660 -0.00001 0.01632 -0.01936 -0.00307 -0.67967 D38 1.34617 0.00001 0.01858 -0.02154 -0.00293 1.34324 D39 -2.76980 -0.00002 0.01676 -0.02069 -0.00392 -2.77371 D40 2.78852 0.00005 -0.01325 0.01103 -0.00225 2.78627 D41 0.73295 0.00004 -0.01450 0.01279 -0.00173 0.73122 D42 -1.38536 -0.00007 -0.00925 0.01241 0.00325 -1.38211 D43 0.69976 0.00005 -0.01539 0.01190 -0.00350 0.69626 D44 -1.35582 0.00004 -0.01664 0.01366 -0.00297 -1.35879 D45 2.80906 -0.00007 -0.01139 0.01328 0.00200 2.81106 D46 -1.31437 -0.00000 -0.01455 0.01213 -0.00247 -1.31684 D47 2.91325 -0.00002 -0.01580 0.01389 -0.00195 2.91130 D48 0.79494 -0.00013 -0.01055 0.01352 0.00303 0.79796 D49 0.63492 -0.00000 -0.02798 0.04249 0.01427 0.64919 D50 2.92871 0.00038 -0.00301 0.02689 0.02365 2.95236 D51 -1.45149 -0.00019 -0.00869 0.02895 0.02002 -1.43146 D52 2.76713 0.00002 -0.02523 0.04291 0.01764 2.78477 D53 -1.22227 0.00040 -0.00025 0.02731 0.02703 -1.19524 D54 0.68072 -0.00017 -0.00593 0.02937 0.02340 0.70411 D55 -1.48811 0.00002 -0.02209 0.03717 0.01502 -1.47308 D56 0.80568 0.00040 0.00288 0.02157 0.02441 0.83009 D57 2.70867 -0.00016 -0.00280 0.02363 0.02078 2.72945 D58 -0.02241 0.00015 0.03350 -0.05917 -0.02509 -0.04750 D59 -2.04268 0.00005 -0.02097 -0.03646 -0.05761 -2.10030 D60 3.10662 0.00010 0.02630 -0.05309 -0.02806 3.07856 D61 -2.20292 0.00011 0.01826 -0.04641 -0.02739 -2.23031 D62 2.06000 0.00001 -0.03622 -0.02370 -0.05992 2.00008 D63 0.92611 0.00005 0.01105 -0.04033 -0.03036 0.89576 D64 1.97833 0.00008 0.01819 -0.04521 -0.02627 1.95205 D65 -0.04194 -0.00002 -0.03629 -0.02249 -0.05880 -0.10074 D66 -1.17582 0.00002 0.01098 -0.03912 -0.02924 -1.20507 D67 -0.74236 -0.00027 0.06251 -0.09302 -0.03041 -0.77277 D68 2.50152 -0.00038 0.03889 -0.07926 -0.04027 2.46125 D69 1.54880 -0.00027 0.06820 -0.09824 -0.03007 1.51873 D70 -1.49050 -0.00038 0.04458 -0.08448 -0.03993 -1.53043 D71 -2.58970 0.00011 0.06444 -0.09681 -0.03244 -2.62214 D72 0.65418 -0.00000 0.04082 -0.08305 -0.04230 0.61189 D73 -1.06497 0.00013 -0.08096 0.08833 0.00733 -1.05764 D74 2.04387 0.00006 -0.07976 0.08976 0.00997 2.05384 D75 3.04487 0.00026 -0.06345 0.07574 0.01237 3.05724 D76 -0.12947 0.00019 -0.06225 0.07717 0.01501 -0.11446 D77 0.81975 -0.00025 -0.08098 0.08522 0.00420 0.82395 D78 -2.35459 -0.00032 -0.07978 0.08666 0.00683 -2.34775 D79 1.39124 -0.00000 0.00217 -0.01714 -0.01577 1.37548 D80 -1.73231 -0.00001 0.00112 -0.00928 -0.00897 -1.74128 D81 -2.86222 0.00007 0.05762 -0.03999 0.01750 -2.84472 D82 0.29742 0.00007 0.05657 -0.03213 0.02430 0.32171 D83 -1.72874 0.00007 0.01083 -0.02375 -0.01197 -1.74071 D84 1.43089 0.00007 0.00978 -0.01588 -0.00517 1.42572 D85 3.07522 0.00002 -0.00600 0.00856 0.00256 3.07778 D86 -0.08315 0.00003 -0.00705 0.01038 0.00333 -0.07982 D87 0.00504 0.00002 -0.00414 0.00257 -0.00157 0.00347 D88 3.12986 0.00003 -0.00519 0.00439 -0.00080 3.12906 D89 -3.07311 -0.00000 0.00312 -0.00457 -0.00145 -3.07455 D90 0.08888 0.00001 -0.00036 0.00190 0.00154 0.09042 D91 0.00021 0.00000 0.00115 0.00159 0.00274 0.00295 D92 -3.12098 0.00001 -0.00233 0.00805 0.00572 -3.11526 D93 -0.00569 -0.00003 0.00334 -0.00347 -0.00013 -0.00582 D94 3.13347 -0.00001 0.00321 -0.00317 0.00004 3.13351 D95 -3.13052 -0.00003 0.00442 -0.00530 -0.00088 -3.13140 D96 0.00864 -0.00001 0.00429 -0.00500 -0.00071 0.00793 D97 -0.00483 -0.00002 0.00265 -0.00486 -0.00221 -0.00704 D98 -3.13243 -0.00001 -0.00029 0.00023 -0.00006 -3.13249 D99 3.11613 -0.00003 0.00620 -0.01143 -0.00523 3.11090 D100 -0.01147 -0.00001 0.00326 -0.00634 -0.00308 -0.01455 D101 0.00106 0.00001 0.00048 0.00019 0.00067 0.00173 D102 3.13705 0.00001 0.00003 -0.00045 -0.00043 3.13662 D103 -3.13809 -0.00001 0.00060 -0.00010 0.00049 -3.13759 D104 -0.00210 -0.00001 0.00015 -0.00075 -0.00060 -0.00270 D105 0.00420 0.00002 -0.00346 0.00396 0.00050 0.00470 D106 -3.13178 0.00001 -0.00300 0.00461 0.00160 -3.13018 D107 3.13173 -0.00000 -0.00052 -0.00114 -0.00166 3.13006 D108 -0.00425 -0.00000 -0.00006 -0.00050 -0.00056 -0.00481 D109 -3.07589 0.00002 -0.00376 0.00986 0.00610 -3.06979 D110 0.05675 0.00003 -0.00033 0.00714 0.00682 0.06357 D111 -0.01166 0.00000 0.00334 -0.00042 0.00292 -0.00874 D112 3.12098 0.00001 0.00677 -0.00313 0.00364 3.12462 D113 3.08235 -0.00000 0.00326 -0.01048 -0.00722 3.07514 D114 -0.04482 -0.00001 0.00166 -0.00934 -0.00768 -0.05250 D115 0.01776 0.00001 -0.00384 -0.00043 -0.00427 0.01349 D116 -3.10942 0.00000 -0.00544 0.00071 -0.00473 -3.11415 D117 -0.00051 -0.00000 -0.00083 0.00108 0.00025 -0.00026 D118 -3.14122 -0.00001 0.00112 -0.00187 -0.00075 3.14121 D119 -3.13328 -0.00001 -0.00422 0.00375 -0.00047 -3.13375 D120 0.00919 -0.00002 -0.00227 0.00080 -0.00147 0.00772 D121 -0.01177 -0.00002 0.00186 0.00062 0.00248 -0.00930 D122 -3.13714 0.00000 0.00151 -0.00041 0.00110 -3.13604 D123 3.11547 -0.00001 0.00343 -0.00049 0.00293 3.11840 D124 -0.00990 0.00001 0.00307 -0.00152 0.00156 -0.00835 D125 0.00668 -0.00000 -0.00120 -0.00089 -0.00209 0.00459 D126 3.14151 -0.00000 0.00099 -0.00138 -0.00040 3.14111 D127 -3.13579 0.00000 -0.00316 0.00208 -0.00108 -3.13687 D128 -0.00097 -0.00000 -0.00097 0.00158 0.00061 -0.00036 D129 -0.00054 0.00001 0.00069 0.00004 0.00073 0.00019 D130 -3.13536 0.00001 -0.00150 0.00054 -0.00096 -3.13633 D131 3.12465 -0.00001 0.00105 0.00107 0.00212 3.12677 D132 -0.01017 -0.00001 -0.00114 0.00157 0.00043 -0.00974 D133 -3.06402 -0.00003 -0.01508 0.00699 -0.00809 -3.07212 D134 0.06889 -0.00007 -0.01821 0.00600 -0.01221 0.05668 D135 -0.02421 0.00009 0.00815 -0.00614 0.00201 -0.02220 D136 3.10871 0.00006 0.00502 -0.00713 -0.00211 3.10660 D137 3.06509 0.00004 0.01671 -0.00880 0.00790 3.07299 D138 -0.05934 -0.00003 0.01541 -0.01460 0.00081 -0.05853 D139 0.02398 -0.00007 -0.00688 0.00543 -0.00145 0.02253 D140 -3.10044 -0.00014 -0.00818 -0.00037 -0.00854 -3.10899 D141 0.00860 -0.00005 -0.00411 0.00291 -0.00120 0.00740 D142 -3.13457 -0.00004 -0.00274 0.00106 -0.00168 -3.13625 D143 -3.12445 -0.00002 -0.00103 0.00389 0.00286 -3.12158 D144 0.01557 0.00000 0.00034 0.00204 0.00239 0.01795 D145 -0.00823 -0.00001 0.00159 -0.00150 0.00009 -0.00814 D146 -3.14088 -0.00001 0.00114 -0.00096 0.00017 -3.14071 D147 3.11613 0.00007 0.00286 0.00434 0.00720 3.12333 D148 -0.01652 0.00006 0.00241 0.00488 0.00728 -0.00924 D149 0.00745 -0.00002 -0.00128 0.00109 -0.00019 0.00726 D150 3.14063 0.00002 0.00262 -0.00144 0.00118 -3.14137 D151 -3.13255 -0.00003 -0.00266 0.00295 0.00029 -3.13227 D152 0.00063 0.00001 0.00124 0.00042 0.00166 0.00229 D153 -0.00763 0.00005 0.00253 -0.00179 0.00074 -0.00689 D154 -3.14080 0.00001 -0.00138 0.00074 -0.00064 -3.14144 D155 3.12497 0.00005 0.00299 -0.00232 0.00066 3.12563 D156 -0.00820 0.00001 -0.00092 0.00021 -0.00072 -0.00892 D157 3.09996 0.00000 0.00553 0.00026 0.00579 3.10575 D158 -0.06481 0.00005 0.00402 0.00262 0.00664 -0.05817 D159 -0.00884 0.00007 0.00434 -0.00122 0.00312 -0.00572 D160 3.10957 0.00012 0.00284 0.00114 0.00398 3.11355 D161 -3.09442 0.00002 -0.00679 0.00131 -0.00548 -3.09990 D162 0.08101 -0.00004 -0.00310 -0.00012 -0.00321 0.07780 D163 0.01509 -0.00006 -0.00562 0.00277 -0.00285 0.01223 D164 -3.09267 -0.00013 -0.00193 0.00134 -0.00059 -3.09325 D165 -0.00274 -0.00002 -0.00017 -0.00130 -0.00148 -0.00422 D166 3.13396 -0.00001 -0.00093 0.00037 -0.00056 3.13340 D167 -3.12121 -0.00008 0.00137 -0.00373 -0.00236 -3.12357 D168 0.01549 -0.00006 0.00061 -0.00205 -0.00145 0.01405 D169 -0.00979 0.00001 0.00276 -0.00180 0.00096 -0.00883 D170 -3.13713 -0.00000 0.00473 -0.00474 -0.00001 -3.13714 D171 3.09757 0.00008 -0.00091 -0.00038 -0.00129 3.09628 D172 -0.02977 0.00006 0.00105 -0.00331 -0.00226 -0.03203 D173 0.00816 -0.00003 -0.00275 0.00230 -0.00045 0.00771 D174 3.14016 0.00001 -0.00217 0.00261 0.00044 3.14059 D175 -3.12853 -0.00004 -0.00198 0.00062 -0.00136 -3.12989 D176 0.00347 -0.00001 -0.00140 0.00093 -0.00048 0.00299 D177 -0.00191 0.00003 0.00146 -0.00076 0.00070 -0.00120 D178 -3.13389 -0.00000 0.00088 -0.00106 -0.00018 -3.13407 D179 3.12536 0.00005 -0.00051 0.00217 0.00166 3.12703 D180 -0.00663 0.00001 -0.00109 0.00187 0.00078 -0.00584 D181 -3.09918 -0.00003 -0.00645 0.00837 0.00187 -3.09731 D182 0.02603 -0.00006 -0.00656 0.00527 -0.00132 0.02471 D183 0.02423 -0.00003 -0.00534 0.00029 -0.00505 0.01918 D184 -3.13374 -0.00006 -0.00544 -0.00280 -0.00824 3.14121 D185 3.10397 0.00004 0.00348 -0.00724 -0.00381 3.10016 D186 -0.02988 0.00007 0.00489 -0.00436 0.00049 -0.02939 D187 -0.02048 0.00003 0.00256 0.00004 0.00261 -0.01786 D188 3.12886 0.00007 0.00397 0.00292 0.00692 3.13577 D189 -0.00707 -0.00000 0.00414 -0.00011 0.00402 -0.00305 D190 3.13378 -0.00001 0.00113 -0.00033 0.00079 3.13457 D191 -3.13253 0.00002 0.00425 0.00292 0.00715 -3.12538 D192 0.00831 0.00002 0.00124 0.00270 0.00393 0.01224 D193 -0.00053 -0.00001 0.00147 -0.00057 0.00089 0.00036 D194 -3.13595 -0.00001 0.00067 0.00069 0.00136 -3.13458 D195 3.13339 -0.00004 0.00008 -0.00342 -0.00336 3.13003 D196 -0.00203 -0.00005 -0.00072 -0.00216 -0.00289 -0.00492 D197 -0.01423 0.00003 0.00000 -0.00044 -0.00043 -0.01466 D198 3.13683 0.00001 -0.00444 0.00161 -0.00283 3.13399 D199 3.12811 0.00004 0.00302 -0.00021 0.00281 3.13092 D200 -0.00401 0.00002 -0.00142 0.00183 0.00041 -0.00361 D201 0.01799 -0.00003 -0.00276 0.00076 -0.00199 0.01599 D202 -3.13307 -0.00001 0.00169 -0.00128 0.00041 -3.13266 D203 -3.12980 -0.00003 -0.00196 -0.00050 -0.00247 -3.13228 D204 0.00232 -0.00001 0.00248 -0.00255 -0.00007 0.00225 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.214669 0.001800 NO RMS Displacement 0.056096 0.001200 NO Predicted change in Energy=-7.476254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.492041 -0.203788 -1.141226 2 6 0 -0.817469 -0.277458 -2.878832 3 1 0 -0.675815 -1.341440 -3.093841 4 1 0 -1.612765 0.071464 -3.544517 5 6 0 0.494881 0.477539 -3.147398 6 1 0 0.587045 0.619007 -4.230184 7 1 0 0.469328 1.483455 -2.711181 8 6 0 1.741439 -0.271235 -2.650012 9 1 0 2.636813 0.096274 -3.159536 10 1 0 1.650733 -1.335140 -2.887983 11 15 0 1.993932 -0.088154 -0.815833 12 46 0 0.035741 -0.071211 0.549141 13 6 0 -2.449592 -1.759137 -1.077990 14 6 0 -3.723186 -1.884405 -1.647819 15 6 0 -1.837042 -2.880939 -0.501283 16 6 0 -4.375164 -3.117104 -1.635576 17 1 0 -4.208686 -1.018287 -2.085643 18 6 0 -2.488719 -4.113466 -0.497738 19 1 0 -0.859150 -2.773537 -0.038277 20 6 0 -3.759703 -4.231812 -1.062501 21 1 0 -5.365475 -3.207615 -2.071796 22 1 0 -2.010309 -4.974544 -0.041407 23 1 0 -4.273650 -5.188215 -1.051479 24 6 0 -2.726043 1.139753 -1.208568 25 6 0 -2.550642 2.229408 -2.073271 26 6 0 -3.813363 1.137553 -0.320902 27 6 0 -3.451802 3.294059 -2.059231 28 1 0 -1.709221 2.261245 -2.757159 29 6 0 -4.713199 2.200441 -0.315078 30 1 0 -3.948334 0.315506 0.370864 31 6 0 -4.536419 3.280154 -1.181859 32 1 0 -3.304537 4.132136 -2.733671 33 1 0 -5.546067 2.186779 0.380733 34 1 0 -5.237686 4.109052 -1.170545 35 6 0 3.299245 -1.306851 -0.431899 36 6 0 3.251429 -2.598818 -0.975064 37 6 0 4.300451 -0.992691 0.498647 38 6 0 4.203136 -3.551935 -0.615236 39 1 0 2.466410 -2.874612 -1.672238 40 6 0 5.249953 -1.948484 0.855031 41 1 0 4.327108 -0.006920 0.946334 42 6 0 5.207296 -3.227087 0.297655 43 1 0 4.158606 -4.547616 -1.046413 44 1 0 6.019925 -1.694468 1.576990 45 1 0 5.948683 -3.969298 0.577795 46 6 0 2.822127 1.540822 -0.729385 47 6 0 4.053705 1.770047 -1.361179 48 6 0 2.195382 2.592108 -0.047330 49 6 0 4.643859 3.031026 -1.316771 50 1 0 4.562158 0.956863 -1.870815 51 6 0 2.784765 3.856649 -0.010767 52 1 0 1.266004 2.404705 0.479435 53 6 0 4.006971 4.077953 -0.644645 54 1 0 5.600968 3.196617 -1.802364 55 1 0 2.292234 4.662796 0.524233 56 1 0 4.468532 5.060339 -0.609945 57 6 0 -1.573871 0.161190 1.790598 58 6 0 -2.378475 -0.897182 2.222789 59 6 0 -1.894701 1.460627 2.200239 60 6 0 -3.496789 -0.659159 3.030460 61 1 0 -2.156112 -1.915333 1.922225 62 6 0 -3.008691 1.700875 3.007183 63 1 0 -1.281900 2.299116 1.882319 64 6 0 -3.820472 0.641653 3.417922 65 1 0 -4.115003 -1.493764 3.351812 66 1 0 -3.245220 2.717948 3.309588 67 1 0 -4.692191 0.828204 4.038897 68 35 0 1.530839 0.038559 2.563773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139516 0.0691032 0.0636083 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5580.4189474512 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5580.1979892381 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24975 LenP2D= 76123. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.81D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999901 -0.014046 -0.000227 0.000439 Ang= -1.61 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36198312 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24975 LenP2D= 76123. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000062938 0.000200316 0.000309986 2 6 0.000180367 -0.000111357 -0.000358180 3 1 -0.000129571 -0.000016002 0.000057655 4 1 0.000009268 0.000018190 0.000089254 5 6 -0.000192912 -0.000121199 -0.000264851 6 1 0.000066375 -0.000010710 0.000040941 7 1 0.000130055 0.000025552 -0.000043292 8 6 -0.000386763 -0.000095327 0.000047188 9 1 -0.000155492 -0.000125528 -0.000171023 10 1 0.000203776 0.000064435 0.000266596 11 15 0.000251034 -0.000692384 -0.000208145 12 46 -0.000278829 -0.000140893 -0.000847869 13 6 0.000048355 0.000148824 -0.000033225 14 6 -0.000345880 0.000177019 -0.000036818 15 6 0.000042014 -0.000336980 0.000286993 16 6 0.000203096 -0.000348476 0.000130797 17 1 0.000019739 -0.000061618 0.000042542 18 6 -0.000297830 0.000146744 -0.000257172 19 1 0.000028001 0.000134157 0.000052732 20 6 0.000389317 0.000311449 0.000049152 21 1 -0.000030902 0.000070682 -0.000050734 22 1 0.000012806 -0.000030362 0.000031889 23 1 -0.000106777 -0.000080445 0.000004488 24 6 -0.000067714 -0.000058030 0.000231486 25 6 0.000012107 0.000233010 -0.000091777 26 6 -0.000200621 0.000222823 -0.000058684 27 6 -0.000053193 -0.000059108 -0.000003033 28 1 0.000026850 -0.000044171 -0.000039713 29 6 0.000206460 0.000186245 0.000106512 30 1 0.000205041 -0.000363118 -0.000157929 31 6 0.000069103 -0.000043194 -0.000017757 32 1 0.000012923 0.000009925 0.000020668 33 1 -0.000045094 -0.000031698 -0.000003420 34 1 -0.000029029 0.000004428 -0.000037617 35 6 0.000329910 0.000648958 0.000596670 36 6 0.000027451 -0.000137433 -0.000445946 37 6 -0.000061331 0.000124988 0.000012688 38 6 0.000042884 -0.000007138 0.000029190 39 1 -0.000027179 -0.000006551 0.000108416 40 6 0.000003688 -0.000141394 0.000074555 41 1 -0.000012858 -0.000297890 -0.000093092 42 6 -0.000100482 0.000016978 -0.000034701 43 1 0.000038617 0.000038733 0.000021569 44 1 -0.000017152 0.000051149 -0.000013510 45 1 0.000032580 -0.000022244 -0.000034507 46 6 0.000146560 0.000502210 -0.000645139 47 6 -0.000114520 0.000156106 0.000226325 48 6 -0.000332558 -0.000322610 0.000026891 49 6 -0.000015410 0.000142548 -0.000027040 50 1 0.000140139 -0.000108878 0.000163696 51 6 0.000171359 0.000036925 0.000040949 52 1 0.000131540 -0.000023710 0.000280880 53 6 -0.000053336 -0.000106848 0.000222825 54 1 -0.000009468 0.000043054 -0.000055517 55 1 -0.000081483 0.000007250 -0.000011898 56 1 -0.000008715 -0.000016566 -0.000004213 57 6 0.000044841 -0.000039534 0.000884004 58 6 0.000065657 -0.000356638 -0.000285839 59 6 0.000359320 0.000207796 -0.000401202 60 6 -0.000036026 0.000129284 0.000188583 61 1 -0.000123482 0.000018626 -0.000215373 62 6 -0.000234481 0.000193068 0.000057937 63 1 -0.000083399 -0.000016737 0.000085525 64 6 0.000096532 -0.000018611 -0.000071706 65 1 0.000037241 -0.000005931 0.000010522 66 1 -0.000010725 -0.000043435 0.000002982 67 1 -0.000023757 -0.000096265 -0.000028682 68 35 -0.000055099 0.000267542 0.000246521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884004 RMS 0.000199145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559643 RMS 0.000131121 Search for a local minimum. Step number 63 out of a maximum of 408 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 60 61 62 63 DE= 1.81D-05 DEPred=-7.48D-05 R=-2.42D-01 Trust test=-2.42D-01 RLast= 2.31D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00006 0.00057 0.00133 0.00189 0.00323 Eigenvalues --- 0.00456 0.00619 0.00763 0.01134 0.01330 Eigenvalues --- 0.01488 0.01629 0.01684 0.01739 0.01865 Eigenvalues --- 0.01908 0.01947 0.02038 0.02040 0.02061 Eigenvalues --- 0.02062 0.02083 0.02084 0.02092 0.02106 Eigenvalues --- 0.02112 0.02115 0.02122 0.02124 0.02126 Eigenvalues --- 0.02132 0.02134 0.02136 0.02139 0.02140 Eigenvalues --- 0.02143 0.02145 0.02145 0.02148 0.02151 Eigenvalues --- 0.02155 0.02156 0.02163 0.02166 0.02171 Eigenvalues --- 0.02183 0.02187 0.02191 0.02205 0.02220 Eigenvalues --- 0.02260 0.02319 0.02348 0.02417 0.02680 Eigenvalues --- 0.02943 0.03099 0.03455 0.04185 0.04479 Eigenvalues --- 0.04659 0.04800 0.05846 0.06344 0.06582 Eigenvalues --- 0.07111 0.08005 0.08309 0.08476 0.08663 Eigenvalues --- 0.08855 0.09236 0.10297 0.10918 0.11349 Eigenvalues --- 0.12502 0.13261 0.13634 0.14266 0.14964 Eigenvalues --- 0.15512 0.15815 0.15938 0.15950 0.15978 Eigenvalues --- 0.15988 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16010 Eigenvalues --- 0.16017 0.16028 0.16033 0.16054 0.16091 Eigenvalues --- 0.16120 0.16168 0.16252 0.16453 0.16576 Eigenvalues --- 0.17057 0.17482 0.17990 0.20672 0.21296 Eigenvalues --- 0.21868 0.21915 0.21991 0.22002 0.22009 Eigenvalues --- 0.22017 0.22022 0.22064 0.22069 0.22135 Eigenvalues --- 0.22528 0.22837 0.23139 0.23446 0.23539 Eigenvalues --- 0.23686 0.23974 0.24094 0.24515 0.24850 Eigenvalues --- 0.25663 0.26467 0.27793 0.29066 0.29297 Eigenvalues --- 0.33566 0.33988 0.34056 0.34088 0.34241 Eigenvalues --- 0.34444 0.34566 0.34771 0.35002 0.35040 Eigenvalues --- 0.35071 0.35096 0.35119 0.35140 0.35187 Eigenvalues --- 0.35240 0.35259 0.35266 0.35269 0.35282 Eigenvalues --- 0.35295 0.35437 0.35460 0.35471 0.35497 Eigenvalues --- 0.35552 0.35933 0.35969 0.36247 0.36439 Eigenvalues --- 0.36627 0.38632 0.40873 0.41429 0.41465 Eigenvalues --- 0.41834 0.41859 0.41918 0.41978 0.42089 Eigenvalues --- 0.42516 0.42915 0.44420 0.44893 0.45199 Eigenvalues --- 0.45311 0.45492 0.45510 0.45724 0.45748 Eigenvalues --- 0.45959 0.46116 0.46170 0.46266 0.46315 Eigenvalues --- 0.46396 0.46437 0.46624 0.46634 0.46799 Eigenvalues --- 0.47110 0.52104 1.80136 Eigenvalue 1 is 5.91D-05 Eigenvector: D12 D18 D15 D82 D81 1 0.54885 0.54542 0.54112 0.13565 0.12198 D84 D83 D59 D62 D65 1 0.07659 0.06292 -0.06251 -0.05991 -0.05960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 RFO step: Lambda=-1.01555910D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45262 0.54738 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05638706 RMS(Int)= 0.00030334 Iteration 2 RMS(Cart)= 0.00082055 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52511 -0.00026 0.00003 -0.00057 -0.00055 3.52456 R2 4.31298 0.00041 0.00065 0.00046 0.00114 4.31412 R3 3.45361 -0.00003 -0.00029 -0.00017 -0.00045 3.45315 R4 3.44967 0.00014 0.00008 -0.00002 0.00006 3.44973 R5 2.06867 0.00005 0.00003 0.00003 0.00006 2.06873 R6 2.06783 0.00005 -0.00003 -0.00001 -0.00004 2.06779 R7 2.90576 -0.00012 -0.00086 0.00036 -0.00053 2.90524 R8 2.07090 0.00002 0.00005 0.00004 0.00009 2.07099 R9 2.07251 0.00004 0.00006 0.00018 0.00024 2.07275 R10 2.90426 -0.00005 0.00035 -0.00066 -0.00036 2.90390 R11 2.06696 0.00003 -0.00031 -0.00013 -0.00044 2.06652 R12 2.06729 0.00017 0.00015 0.00009 0.00024 2.06753 R13 3.51585 -0.00031 -0.00025 -0.00003 -0.00029 3.51556 R14 4.51085 -0.00012 -0.00111 -0.00200 -0.00308 4.50777 R15 3.45177 -0.00032 -0.00129 -0.00020 -0.00149 3.45028 R16 3.45719 0.00014 0.00071 -0.00053 0.00017 3.45736 R17 3.86636 -0.00006 0.00098 -0.00097 0.00001 3.86637 R18 4.74548 -0.00025 -0.00183 -0.00039 -0.00222 4.74326 R19 2.64726 -0.00008 0.00038 -0.00064 -0.00025 2.64701 R20 2.64983 0.00004 -0.00032 0.00060 0.00028 2.65011 R21 2.63532 0.00022 0.00009 0.00029 0.00039 2.63570 R22 2.05064 -0.00006 0.00004 -0.00009 -0.00005 2.05059 R23 2.63467 -0.00021 -0.00006 -0.00036 -0.00041 2.63426 R24 2.05467 -0.00007 -0.00016 0.00003 -0.00013 2.05453 R25 2.63871 -0.00018 0.00010 -0.00042 -0.00033 2.63838 R26 2.05207 -0.00003 -0.00005 -0.00000 -0.00006 2.05201 R27 2.63775 0.00026 0.00008 0.00041 0.00050 2.63825 R28 2.05152 0.00003 0.00005 0.00001 0.00006 2.05158 R29 2.05187 -0.00000 0.00000 -0.00001 -0.00001 2.05186 R30 2.64954 0.00014 -0.00005 0.00024 0.00020 2.64974 R31 2.65251 0.00025 -0.00013 0.00022 0.00009 2.65259 R32 2.63599 -0.00002 0.00002 -0.00011 -0.00009 2.63590 R33 2.04990 -0.00006 0.00005 0.00004 0.00009 2.04999 R34 2.63172 0.00012 0.00012 0.00003 0.00016 2.63188 R35 2.04625 0.00042 0.00055 0.00010 0.00066 2.04691 R36 2.63640 0.00002 -0.00008 0.00005 -0.00003 2.63637 R37 2.05184 0.00001 0.00003 -0.00000 0.00002 2.05186 R38 2.63774 -0.00008 0.00002 -0.00012 -0.00011 2.63763 R39 2.05104 -0.00002 -0.00004 0.00000 -0.00004 2.05100 R40 2.05188 0.00000 0.00001 -0.00001 -0.00001 2.05187 R41 2.65000 -0.00014 -0.00042 0.00009 -0.00033 2.64967 R42 2.65035 0.00023 0.00075 -0.00065 0.00010 2.65045 R43 2.63456 -0.00003 0.00007 -0.00029 -0.00022 2.63434 R44 2.05135 0.00005 -0.00014 0.00047 0.00033 2.05168 R45 2.63351 0.00008 -0.00005 0.00024 0.00019 2.63370 R46 2.04656 -0.00008 0.00033 -0.00010 0.00023 2.04679 R47 2.63699 0.00001 0.00001 0.00021 0.00022 2.63720 R48 2.05214 -0.00000 0.00002 -0.00001 0.00000 2.05214 R49 2.63704 -0.00010 0.00007 -0.00022 -0.00015 2.63689 R50 2.05156 0.00001 -0.00000 0.00002 0.00002 2.05158 R51 2.05191 -0.00001 -0.00000 -0.00004 -0.00004 2.05187 R52 2.65134 0.00012 0.00026 0.00014 0.00041 2.65175 R53 2.64778 -0.00056 -0.00045 -0.00034 -0.00079 2.64699 R54 2.63230 0.00003 0.00005 -0.00011 -0.00006 2.63224 R55 2.05235 0.00012 0.00015 0.00017 0.00032 2.05268 R56 2.63735 -0.00002 -0.00003 0.00011 0.00008 2.63743 R57 2.04959 0.00002 -0.00003 -0.00038 -0.00041 2.04918 R58 2.64118 -0.00012 -0.00015 0.00008 -0.00007 2.64111 R59 2.05214 -0.00000 -0.00002 0.00001 -0.00001 2.05213 R60 2.63518 0.00014 0.00002 0.00003 0.00005 2.63523 R61 2.05162 -0.00001 -0.00002 -0.00003 -0.00005 2.05158 R62 2.05218 -0.00000 0.00001 -0.00000 0.00001 2.05219 R63 2.64179 0.00009 0.00029 -0.00030 -0.00000 2.64178 R64 2.64513 0.00034 0.00041 0.00038 0.00079 2.64591 R65 2.64535 -0.00009 -0.00021 0.00020 -0.00002 2.64534 R66 2.04965 -0.00016 -0.00036 0.00024 -0.00012 2.04953 R67 2.63876 -0.00015 -0.00023 -0.00018 -0.00041 2.63835 R68 2.05247 0.00003 0.00006 0.00002 0.00008 2.05255 R69 2.63683 0.00006 0.00007 -0.00007 -0.00001 2.63683 R70 2.05452 0.00003 0.00005 0.00000 0.00005 2.05458 R71 2.63862 0.00015 0.00005 0.00019 0.00023 2.63885 R72 2.05436 -0.00004 -0.00004 -0.00000 -0.00004 2.05432 R73 2.05303 0.00001 0.00002 0.00001 0.00003 2.05306 A1 2.03769 0.00001 0.00006 -0.00110 -0.00100 2.03669 A2 1.76001 -0.00026 -0.00096 0.00102 0.00005 1.76006 A3 1.81229 0.00009 -0.00152 0.00084 -0.00071 1.81158 A4 1.95469 0.00030 0.00020 -0.00279 -0.00261 1.95209 A5 2.02314 -0.00009 0.00215 0.00178 0.00393 2.02706 A6 1.84778 -0.00008 -0.00043 0.00042 0.00000 1.84779 A7 1.84225 0.00011 0.00047 0.00013 0.00059 1.84284 A8 1.86633 -0.00005 0.00027 0.00050 0.00077 1.86710 A9 2.03973 0.00007 0.00000 -0.00069 -0.00070 2.03903 A10 1.85927 0.00002 -0.00016 -0.00009 -0.00025 1.85902 A11 1.90973 -0.00017 -0.00064 -0.00028 -0.00090 1.90884 A12 1.93636 0.00002 0.00006 0.00047 0.00052 1.93689 A13 1.88361 0.00002 -0.00013 0.00030 0.00017 1.88378 A14 1.94013 -0.00006 0.00015 -0.00048 -0.00033 1.93980 A15 1.97850 -0.00015 -0.00111 -0.00130 -0.00240 1.97610 A16 1.85100 -0.00001 -0.00007 0.00056 0.00049 1.85149 A17 1.89068 -0.00002 0.00025 0.00057 0.00082 1.89150 A18 1.91457 0.00022 0.00095 0.00050 0.00144 1.91601 A19 1.92784 0.00023 0.00056 0.00031 0.00087 1.92871 A20 1.91364 -0.00013 -0.00038 0.00013 -0.00024 1.91340 A21 1.96188 -0.00022 -0.00252 0.00066 -0.00186 1.96002 A22 1.86848 -0.00001 0.00015 -0.00061 -0.00046 1.86801 A23 1.89134 -0.00017 -0.00132 -0.00016 -0.00147 1.88987 A24 1.89801 0.00031 0.00367 -0.00040 0.00327 1.90128 A25 2.04104 0.00030 0.00226 0.00035 0.00259 2.04363 A26 1.81166 -0.00019 0.00175 -0.00110 0.00060 1.81226 A27 1.76771 -0.00048 -0.00222 0.00112 -0.00114 1.76657 A28 2.06096 -0.00011 -0.00620 -0.00907 -0.01528 2.04568 A29 1.91562 0.00021 0.00287 0.00824 0.01110 1.92672 A30 1.83448 0.00020 0.00206 0.00185 0.00396 1.83844 A31 1.69633 -0.00028 -0.00148 0.00037 -0.00116 1.69517 A32 1.50011 0.00012 -0.00330 0.00024 -0.00329 1.49682 A33 3.04417 0.00056 0.00015 0.00202 0.00211 3.04628 A34 3.02451 0.00033 0.00659 0.00455 0.01119 3.03570 A35 1.54145 -0.00027 0.00156 -0.00307 -0.00140 1.54004 A36 1.54743 0.00042 0.00294 0.00273 0.00582 1.55324 A37 2.13930 -0.00011 -0.00176 0.00124 -0.00053 2.13877 A38 2.05578 0.00014 0.00168 -0.00104 0.00065 2.05643 A39 2.08622 -0.00003 -0.00005 -0.00012 -0.00017 2.08605 A40 2.09499 0.00009 0.00023 0.00020 0.00043 2.09542 A41 2.09382 0.00001 0.00030 -0.00013 0.00017 2.09398 A42 2.09427 -0.00010 -0.00054 -0.00006 -0.00060 2.09367 A43 2.09913 -0.00000 -0.00012 -0.00005 -0.00017 2.09896 A44 2.08174 -0.00011 0.00007 -0.00031 -0.00023 2.08151 A45 2.10207 0.00011 0.00008 0.00032 0.00040 2.10247 A46 2.09808 -0.00009 -0.00031 -0.00002 -0.00033 2.09775 A47 2.09037 -0.00004 -0.00020 -0.00021 -0.00040 2.08997 A48 2.09473 0.00013 0.00051 0.00022 0.00074 2.09547 A49 2.09385 0.00006 0.00027 0.00006 0.00033 2.09418 A50 2.09010 0.00001 -0.00007 0.00005 -0.00002 2.09008 A51 2.09912 -0.00006 -0.00018 -0.00012 -0.00030 2.09882 A52 2.09406 -0.00001 -0.00001 -0.00008 -0.00009 2.09397 A53 2.09290 0.00014 0.00048 0.00023 0.00071 2.09361 A54 2.09621 -0.00013 -0.00047 -0.00015 -0.00062 2.09559 A55 2.10619 0.00013 -0.00115 0.00013 -0.00102 2.10517 A56 2.09343 0.00002 0.00141 0.00002 0.00144 2.09487 A57 2.08076 -0.00014 -0.00015 -0.00025 -0.00040 2.08036 A58 2.10150 0.00005 0.00025 0.00003 0.00028 2.10178 A59 2.10443 -0.00006 -0.00062 0.00023 -0.00039 2.10404 A60 2.07723 0.00000 0.00037 -0.00026 0.00011 2.07734 A61 2.09667 0.00000 -0.00005 0.00013 0.00008 2.09675 A62 2.09642 0.00016 0.00033 0.00034 0.00066 2.09709 A63 2.09001 -0.00016 -0.00028 -0.00047 -0.00075 2.08926 A64 2.09552 0.00005 -0.00012 0.00014 0.00002 2.09554 A65 2.08891 -0.00002 0.00001 -0.00005 -0.00004 2.08887 A66 2.09875 -0.00003 0.00011 -0.00009 0.00001 2.09877 A67 2.10127 0.00004 0.00013 0.00002 0.00015 2.10141 A68 2.08162 -0.00007 -0.00012 -0.00009 -0.00021 2.08141 A69 2.10021 0.00002 -0.00002 0.00008 0.00005 2.10026 A70 2.09058 -0.00002 -0.00009 -0.00007 -0.00016 2.09042 A71 2.09561 0.00001 -0.00005 0.00008 0.00004 2.09564 A72 2.09698 0.00001 0.00013 -0.00001 0.00012 2.09710 A73 2.10472 -0.00011 0.00310 -0.00408 -0.00098 2.10373 A74 2.09457 0.00031 -0.00327 0.00374 0.00047 2.09503 A75 2.08025 -0.00020 -0.00028 -0.00004 -0.00033 2.07993 A76 2.10204 0.00017 0.00014 0.00017 0.00030 2.10235 A77 2.10307 -0.00001 0.00035 -0.00022 0.00012 2.10319 A78 2.07800 -0.00016 -0.00046 0.00005 -0.00041 2.07759 A79 2.09720 0.00004 0.00010 0.00002 0.00012 2.09732 A80 2.08947 0.00019 0.00012 0.00052 0.00064 2.09012 A81 2.09647 -0.00023 -0.00027 -0.00053 -0.00079 2.09567 A82 2.09547 0.00003 0.00019 -0.00015 0.00004 2.09551 A83 2.09019 -0.00007 -0.00030 0.00004 -0.00027 2.08993 A84 2.09752 0.00005 0.00011 0.00011 0.00022 2.09774 A85 2.10069 0.00005 0.00001 0.00003 0.00004 2.10074 A86 2.08612 -0.00007 -0.00036 0.00010 -0.00026 2.08586 A87 2.09634 0.00002 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0.00010 0.00009 0.00019 -3.13388 D179 3.12703 0.00002 -0.00091 0.00036 -0.00055 3.12648 D180 -0.00584 0.00001 -0.00043 0.00034 -0.00009 -0.00593 D181 -3.09731 -0.00002 -0.00102 -0.00072 -0.00175 -3.09906 D182 0.02471 0.00003 0.00072 -0.00122 -0.00050 0.02421 D183 0.01918 0.00008 0.00276 -0.00138 0.00138 0.02056 D184 3.14121 0.00012 0.00451 -0.00188 0.00263 -3.13935 D185 3.10016 0.00007 0.00209 0.00085 0.00294 3.10309 D186 -0.02939 0.00004 -0.00027 0.00208 0.00180 -0.02759 D187 -0.01786 -0.00003 -0.00143 0.00143 -0.00000 -0.01787 D188 3.13577 -0.00005 -0.00379 0.00265 -0.00113 3.13464 D189 -0.00305 -0.00009 -0.00220 0.00021 -0.00199 -0.00504 D190 3.13457 -0.00001 -0.00044 0.00046 0.00002 3.13459 D191 -3.12538 -0.00013 -0.00392 0.00070 -0.00322 -3.12860 D192 0.01224 -0.00005 -0.00215 0.00095 -0.00120 0.01104 D193 0.00036 -0.00001 -0.00049 -0.00030 -0.00079 -0.00043 D194 -3.13458 -0.00003 -0.00075 -0.00019 -0.00094 -3.13552 D195 3.13003 0.00001 0.00184 -0.00151 0.00033 3.13036 D196 -0.00492 -0.00001 0.00158 -0.00140 0.00018 -0.00474 D197 -0.01466 0.00004 0.00024 0.00094 0.00118 -0.01349 D198 3.13399 0.00008 0.00155 0.00041 0.00196 3.13595 D199 3.13092 -0.00003 -0.00154 0.00069 -0.00085 3.13007 D200 -0.00361 0.00001 -0.00022 0.00016 -0.00007 -0.00368 D201 0.01599 0.00001 0.00109 -0.00090 0.00020 0.01619 D202 -3.13266 -0.00004 -0.00022 -0.00036 -0.00058 -3.13325 D203 -3.13228 0.00003 0.00135 -0.00100 0.00035 -3.13193 D204 0.00225 -0.00002 0.00004 -0.00047 -0.00043 0.00182 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.286999 0.001800 NO RMS Displacement 0.056451 0.001200 NO Predicted change in Energy=-5.185627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.493040 -0.207878 -1.136044 2 6 0 -0.820188 -0.296452 -2.873305 3 1 0 -0.672548 -1.361763 -3.077612 4 1 0 -1.617585 0.040969 -3.542362 5 6 0 0.488181 0.461897 -3.150134 6 1 0 0.576674 0.597635 -4.234007 7 1 0 0.459942 1.470049 -2.718957 8 6 0 1.736879 -0.282115 -2.651563 9 1 0 2.631122 0.084719 -3.163061 10 1 0 1.648059 -1.347175 -2.885643 11 15 0 1.990895 -0.085892 -0.819107 12 46 0 0.037369 -0.031051 0.548706 13 6 0 -2.423636 -1.777992 -1.047322 14 6 0 -3.690902 -1.936336 -1.622672 15 6 0 -1.795745 -2.877939 -0.445218 16 6 0 -4.322820 -3.179286 -1.589568 17 1 0 -4.187944 -1.087794 -2.081390 18 6 0 -2.427045 -4.120546 -0.420708 19 1 0 -0.822432 -2.744895 0.020600 20 6 0 -3.692615 -4.271622 -0.990450 21 1 0 -5.308654 -3.294388 -2.030038 22 1 0 -1.937167 -4.964438 0.055218 23 1 0 -4.189834 -5.236497 -0.963194 24 6 0 -2.749945 1.113170 -1.222843 25 6 0 -2.589529 2.194976 -2.100384 26 6 0 -3.840744 1.104029 -0.339428 27 6 0 -3.509345 3.243573 -2.104459 28 1 0 -1.744926 2.233118 -2.780090 29 6 0 -4.759859 2.150335 -0.352491 30 1 0 -3.964108 0.289965 0.364386 31 6 0 -4.598333 3.221456 -1.232715 32 1 0 -3.373344 4.075467 -2.788865 33 1 0 -5.595462 2.130987 0.339865 34 1 0 -5.314122 4.037914 -1.235451 35 6 0 3.256556 -1.338931 -0.417131 36 6 0 3.156179 -2.641593 -0.926053 37 6 0 4.272013 -1.040936 0.503312 38 6 0 4.072055 -3.621312 -0.545721 39 1 0 2.358100 -2.904712 -1.613503 40 6 0 5.185279 -2.023579 0.881120 41 1 0 4.336752 -0.047198 0.929262 42 6 0 5.091832 -3.312853 0.355645 43 1 0 3.987149 -4.624912 -0.951748 44 1 0 5.966604 -1.781453 1.594938 45 1 0 5.804799 -4.076028 0.652639 46 6 0 2.862375 1.521318 -0.750701 47 6 0 4.085816 1.717055 -1.409467 48 6 0 2.278403 2.588433 -0.056233 49 6 0 4.709321 2.962304 -1.380745 50 1 0 4.561535 0.889577 -1.927988 51 6 0 2.900917 3.837413 -0.035755 52 1 0 1.356763 2.424542 0.491118 53 6 0 4.114014 4.026085 -0.697142 54 1 0 5.659732 3.102723 -1.886974 55 1 0 2.441680 4.656989 0.508333 56 1 0 4.601279 4.996346 -0.674689 57 6 0 -1.575641 0.214004 1.783308 58 6 0 -2.365199 -0.842757 2.246099 59 6 0 -1.913339 1.519901 2.158852 60 6 0 -3.485732 -0.597640 3.048538 61 1 0 -2.128442 -1.865737 1.974550 62 6 0 -3.028445 1.767211 2.961734 63 1 0 -1.311539 2.357164 1.817414 64 6 0 -3.825600 0.708659 3.402191 65 1 0 -4.092071 -1.431362 3.393997 66 1 0 -3.277571 2.788678 3.238015 67 1 0 -4.698129 0.899957 4.020602 68 35 0 1.539656 0.125339 2.553425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138554 0.0692470 0.0636047 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5581.3456167419 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5581.1246493330 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24972 LenP2D= 76132. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999956 0.009237 -0.000094 0.001823 Ang= 1.08 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36206410 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24972 LenP2D= 76132. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000149853 0.000006433 0.000159297 2 6 0.000222214 -0.000041474 -0.000113316 3 1 -0.000058980 -0.000014855 0.000013398 4 1 0.000014838 -0.000003633 0.000034289 5 6 -0.000138206 0.000067502 -0.000058520 6 1 0.000025719 -0.000000605 0.000004360 7 1 0.000053636 -0.000011988 -0.000050728 8 6 -0.000170750 -0.000083093 0.000087386 9 1 -0.000114483 -0.000054823 -0.000079369 10 1 0.000082259 0.000033878 0.000079037 11 15 0.000023332 -0.000592966 -0.000074731 12 46 0.000261696 0.000501619 -0.000238062 13 6 0.000106402 -0.000083237 -0.000014909 14 6 -0.000093742 0.000143542 0.000005539 15 6 0.000091054 -0.000142188 0.000093447 16 6 0.000060280 -0.000169456 0.000042475 17 1 -0.000008162 -0.000019394 -0.000003412 18 6 -0.000131955 0.000031784 -0.000100903 19 1 0.000004680 0.000066920 0.000046631 20 6 0.000143590 0.000153940 0.000023852 21 1 -0.000012184 0.000026021 -0.000018209 22 1 0.000014455 -0.000015593 0.000021553 23 1 -0.000046532 -0.000045717 -0.000006862 24 6 -0.000023309 0.000040902 0.000072917 25 6 -0.000017438 0.000115085 -0.000044933 26 6 -0.000135507 0.000052711 -0.000009639 27 6 -0.000045204 -0.000008890 0.000030871 28 1 0.000007784 -0.000013705 -0.000016422 29 6 0.000133379 0.000132252 0.000080757 30 1 0.000096601 -0.000166454 -0.000046702 31 6 0.000031146 -0.000057206 -0.000029964 32 1 0.000006113 0.000000199 0.000006827 33 1 -0.000032537 -0.000019773 -0.000013350 34 1 -0.000006695 0.000002840 -0.000013274 35 6 -0.000036655 0.000326186 0.000012803 36 6 0.000009404 -0.000003695 -0.000115359 37 6 -0.000084126 0.000144312 0.000035333 38 6 0.000013055 -0.000046711 0.000049007 39 1 0.000074943 0.000013834 0.000039861 40 6 -0.000002734 -0.000050918 0.000096176 41 1 -0.000014035 -0.000123333 0.000077108 42 6 -0.000017856 -0.000004079 -0.000043291 43 1 0.000026068 0.000011733 0.000006802 44 1 -0.000015775 0.000019714 0.000000117 45 1 0.000010966 -0.000012711 -0.000010597 46 6 0.000036434 0.000119588 -0.000435780 47 6 -0.000062959 -0.000005836 0.000126275 48 6 -0.000137790 -0.000068168 0.000064458 49 6 -0.000020363 0.000047930 0.000007227 50 1 0.000056030 -0.000017533 0.000087323 51 6 0.000049250 0.000011211 0.000032372 52 1 0.000133667 0.000076974 0.000127971 53 6 -0.000032472 -0.000052955 0.000082296 54 1 0.000002725 0.000022851 -0.000017863 55 1 -0.000049395 0.000005737 -0.000009792 56 1 0.000004918 0.000002893 -0.000003649 57 6 -0.000139809 0.000016842 0.000233590 58 6 0.000036835 -0.000233774 -0.000168999 59 6 0.000111282 0.000069186 -0.000179891 60 6 -0.000045862 0.000034072 0.000103354 61 1 -0.000078478 0.000006393 -0.000016768 62 6 -0.000083452 0.000044211 0.000000128 63 1 -0.000052086 -0.000016679 0.000051444 64 6 0.000068303 0.000007805 -0.000048003 65 1 0.000030152 0.000010576 0.000019202 66 1 -0.000016993 -0.000021776 0.000007375 67 1 -0.000016204 -0.000054197 -0.000012498 68 35 0.000049370 -0.000110261 -0.000067062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592966 RMS 0.000101644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453519 RMS 0.000076713 Search for a local minimum. Step number 64 out of a maximum of 408 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 56 60 61 62 63 64 DE= -8.10D-05 DEPred=-5.19D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4090D-02 4.6835D-01 Trust test= 1.56D+00 RLast= 1.56D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00007 0.00051 0.00128 0.00212 0.00294 Eigenvalues --- 0.00500 0.00656 0.00778 0.01179 0.01333 Eigenvalues --- 0.01414 0.01636 0.01665 0.01762 0.01849 Eigenvalues --- 0.01910 0.01945 0.02022 0.02039 0.02059 Eigenvalues --- 0.02069 0.02080 0.02084 0.02092 0.02103 Eigenvalues --- 0.02109 0.02113 0.02122 0.02124 0.02126 Eigenvalues --- 0.02132 0.02134 0.02136 0.02139 0.02140 Eigenvalues --- 0.02143 0.02145 0.02146 0.02147 0.02152 Eigenvalues --- 0.02154 0.02157 0.02163 0.02167 0.02171 Eigenvalues --- 0.02182 0.02185 0.02190 0.02203 0.02223 Eigenvalues --- 0.02262 0.02292 0.02344 0.02430 0.02683 Eigenvalues --- 0.02886 0.03014 0.03513 0.04154 0.04407 Eigenvalues --- 0.04625 0.04802 0.05820 0.05891 0.06407 Eigenvalues --- 0.07059 0.07953 0.08172 0.08400 0.08630 Eigenvalues --- 0.08893 0.09215 0.10207 0.10365 0.11112 Eigenvalues --- 0.12334 0.12788 0.13479 0.14247 0.14946 Eigenvalues --- 0.15463 0.15823 0.15908 0.15956 0.15977 Eigenvalues --- 0.15986 0.15994 0.15997 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16014 0.16017 0.16032 0.16046 0.16072 Eigenvalues --- 0.16131 0.16157 0.16269 0.16522 0.16570 Eigenvalues --- 0.17096 0.17547 0.17951 0.20687 0.21313 Eigenvalues --- 0.21870 0.21925 0.21989 0.21996 0.22002 Eigenvalues --- 0.22013 0.22024 0.22067 0.22070 0.22112 Eigenvalues --- 0.22550 0.22829 0.23211 0.23303 0.23509 Eigenvalues --- 0.23584 0.23957 0.24184 0.24347 0.24721 Eigenvalues --- 0.25709 0.26587 0.27570 0.29033 0.29646 Eigenvalues --- 0.33606 0.33921 0.34041 0.34067 0.34235 Eigenvalues --- 0.34518 0.34583 0.34770 0.35002 0.35040 Eigenvalues --- 0.35070 0.35095 0.35117 0.35138 0.35188 Eigenvalues --- 0.35239 0.35254 0.35266 0.35269 0.35282 Eigenvalues --- 0.35291 0.35430 0.35447 0.35472 0.35493 Eigenvalues --- 0.35545 0.35824 0.35972 0.36236 0.36481 Eigenvalues --- 0.36505 0.38566 0.40855 0.41369 0.41455 Eigenvalues --- 0.41835 0.41840 0.41899 0.41963 0.42066 Eigenvalues --- 0.42504 0.43322 0.44307 0.44919 0.45197 Eigenvalues --- 0.45289 0.45485 0.45543 0.45726 0.45749 Eigenvalues --- 0.45966 0.46069 0.46134 0.46234 0.46293 Eigenvalues --- 0.46363 0.46407 0.46577 0.46640 0.46768 Eigenvalues --- 0.46978 0.52052 1.80259 Eigenvalue 1 is 6.96D-05 Eigenvector: D12 D18 D15 D82 D81 1 -0.52008 -0.51248 -0.51078 -0.15064 -0.13692 D69 D50 D56 D71 D53 1 0.10214 0.09123 0.08989 0.08884 0.08800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 RFO step: Lambda=-9.72292968D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.30201 -0.43729 -0.38366 0.12296 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.12907748 RMS(Int)= 0.00338560 Iteration 2 RMS(Cart)= 0.00791010 RMS(Int)= 0.00018120 Iteration 3 RMS(Cart)= 0.00003554 RMS(Int)= 0.00018063 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52456 -0.00012 -0.00109 0.00092 -0.00033 3.52423 R2 4.31412 0.00023 0.00178 -0.00438 -0.00243 4.31170 R3 3.45315 0.00015 -0.00122 0.00190 0.00068 3.45383 R4 3.44973 0.00005 -0.00063 0.00032 -0.00031 3.44942 R5 2.06873 0.00002 0.00013 -0.00009 0.00004 2.06877 R6 2.06779 0.00002 0.00003 -0.00015 -0.00012 2.06767 R7 2.90524 0.00002 0.00031 -0.00007 -0.00005 2.90519 R8 2.07099 0.00000 0.00016 -0.00007 0.00009 2.07108 R9 2.07275 0.00003 0.00056 0.00002 0.00058 2.07333 R10 2.90390 0.00003 -0.00128 0.00067 -0.00082 2.90308 R11 2.06652 0.00005 -0.00044 -0.00004 -0.00048 2.06604 R12 2.06753 0.00004 0.00026 -0.00039 -0.00013 2.06740 R13 3.51556 -0.00009 -0.00046 0.00205 0.00160 3.51717 R14 4.50777 0.00020 -0.00532 -0.00439 -0.00943 4.49834 R15 3.45028 -0.00016 -0.00156 -0.00108 -0.00265 3.44764 R16 3.45736 0.00010 -0.00035 -0.00090 -0.00125 3.45611 R17 3.86637 -0.00011 -0.00042 -0.00033 -0.00075 3.86562 R18 4.74326 0.00006 -0.00207 0.00320 0.00112 4.74438 R19 2.64701 -0.00002 -0.00134 0.00139 0.00005 2.64706 R20 2.65011 0.00001 0.00134 -0.00085 0.00049 2.65059 R21 2.63570 0.00011 0.00077 -0.00048 0.00029 2.63599 R22 2.05059 -0.00002 -0.00016 0.00015 -0.00001 2.05058 R23 2.63426 -0.00009 -0.00091 0.00064 -0.00028 2.63398 R24 2.05453 -0.00003 0.00000 0.00007 0.00007 2.05460 R25 2.63838 -0.00007 -0.00095 0.00086 -0.00009 2.63830 R26 2.05201 -0.00001 -0.00005 0.00002 -0.00004 2.05197 R27 2.63825 0.00008 0.00109 -0.00096 0.00013 2.63838 R28 2.05158 0.00001 0.00007 -0.00002 0.00005 2.05163 R29 2.05186 0.00001 -0.00004 0.00006 0.00002 2.05188 R30 2.64974 0.00008 0.00047 -0.00032 0.00015 2.64989 R31 2.65259 0.00006 0.00033 -0.00025 0.00008 2.65267 R32 2.63590 -0.00002 -0.00025 0.00027 0.00002 2.63593 R33 2.04999 -0.00002 0.00009 -0.00002 0.00007 2.05006 R34 2.63188 0.00007 0.00008 0.00005 0.00014 2.63202 R35 2.04691 0.00019 0.00055 0.00016 0.00072 2.04763 R36 2.63637 0.00004 0.00007 -0.00005 0.00002 2.63639 R37 2.05186 -0.00000 0.00002 -0.00003 -0.00000 2.05186 R38 2.63763 -0.00005 -0.00022 0.00017 -0.00005 2.63758 R39 2.05100 -0.00001 -0.00003 0.00001 -0.00002 2.05097 R40 2.05187 0.00000 -0.00003 0.00004 0.00000 2.05187 R41 2.64967 -0.00001 -0.00009 0.00043 0.00035 2.65001 R42 2.65045 0.00001 -0.00074 -0.00174 -0.00246 2.64799 R43 2.63434 0.00000 -0.00050 -0.00081 -0.00131 2.63303 R44 2.05168 0.00008 0.00102 0.00066 0.00168 2.05336 R45 2.63370 0.00007 0.00043 0.00074 0.00116 2.63486 R46 2.04679 -0.00013 0.00004 -0.00030 -0.00026 2.04653 R47 2.63720 0.00000 0.00042 0.00065 0.00106 2.63826 R48 2.05214 0.00000 -0.00002 -0.00002 -0.00004 2.05210 R49 2.63689 -0.00003 -0.00045 -0.00047 -0.00094 2.63595 R50 2.05158 0.00001 0.00005 0.00002 0.00007 2.05165 R51 2.05187 0.00000 -0.00009 -0.00000 -0.00009 2.05178 R52 2.65175 0.00009 0.00031 0.00077 0.00108 2.65283 R53 2.64699 -0.00020 -0.00098 0.00002 -0.00096 2.64604 R54 2.63224 0.00000 -0.00018 -0.00012 -0.00029 2.63195 R55 2.05268 0.00006 0.00050 -0.00010 0.00040 2.05307 R56 2.63743 0.00002 0.00021 0.00014 0.00035 2.63779 R57 2.04918 0.00004 -0.00103 0.00038 -0.00064 2.04853 R58 2.64111 -0.00005 0.00013 0.00006 0.00018 2.64130 R59 2.05213 -0.00000 0.00001 -0.00005 -0.00003 2.05210 R60 2.63523 0.00005 0.00009 -0.00026 -0.00017 2.63505 R61 2.05158 -0.00000 -0.00008 -0.00000 -0.00008 2.05150 R62 2.05219 0.00000 0.00002 -0.00000 0.00001 2.05221 R63 2.64178 0.00008 -0.00057 0.00141 0.00085 2.64263 R64 2.64591 0.00009 0.00128 -0.00068 0.00060 2.64652 R65 2.64534 -0.00008 0.00034 -0.00079 -0.00045 2.64489 R66 2.04953 -0.00000 0.00020 0.00033 0.00053 2.05006 R67 2.63835 -0.00002 -0.00062 0.00076 0.00014 2.63848 R68 2.05255 0.00001 0.00009 0.00025 0.00034 2.05289 R69 2.63683 0.00005 -0.00017 0.00051 0.00034 2.63717 R70 2.05458 0.00002 0.00005 0.00001 0.00006 2.05464 R71 2.63885 0.00010 0.00043 -0.00019 0.00024 2.63909 R72 2.05432 -0.00002 -0.00002 -0.00003 -0.00005 2.05427 R73 2.05306 0.00000 0.00003 -0.00001 0.00003 2.05309 A1 2.03669 0.00007 -0.00207 -0.00268 -0.00461 2.03209 A2 1.76006 -0.00010 0.00132 -0.00003 0.00118 1.76124 A3 1.81158 -0.00005 0.00153 -0.00090 0.00056 1.81215 A4 1.95209 0.00009 -0.00652 -0.00147 -0.00810 1.94399 A5 2.02706 0.00001 0.00444 0.00520 0.00966 2.03672 A6 1.84779 -0.00005 0.00156 -0.00065 0.00097 1.84875 A7 1.84284 0.00005 -0.00030 0.00082 0.00049 1.84333 A8 1.86710 -0.00003 0.00140 0.00013 0.00167 1.86877 A9 2.03903 0.00002 0.00031 -0.00240 -0.00228 2.03675 A10 1.85902 0.00001 -0.00054 -0.00011 -0.00069 1.85833 A11 1.90884 -0.00007 -0.00145 0.00023 -0.00110 1.90773 A12 1.93689 0.00003 0.00049 0.00147 0.00195 1.93884 A13 1.88378 0.00002 -0.00012 0.00190 0.00179 1.88557 A14 1.93980 -0.00002 -0.00009 -0.00164 -0.00170 1.93811 A15 1.97610 -0.00009 -0.00370 0.00096 -0.00282 1.97328 A16 1.85149 -0.00000 0.00070 0.00070 0.00139 1.85288 A17 1.89150 0.00001 0.00115 0.00032 0.00156 1.89306 A18 1.91601 0.00009 0.00234 -0.00211 0.00017 1.91618 A19 1.92871 0.00009 0.00072 -0.00006 0.00063 1.92934 A20 1.91340 -0.00005 -0.00058 0.00221 0.00177 1.91517 A21 1.96002 -0.00006 0.00060 -0.00021 0.00018 1.96020 A22 1.86801 0.00000 -0.00110 -0.00081 -0.00194 1.86608 A23 1.88987 -0.00011 -0.00141 -0.00033 -0.00168 1.88819 A24 1.90128 0.00012 0.00172 -0.00089 0.00090 1.90218 A25 2.04363 0.00011 0.00260 0.00182 0.00413 2.04776 A26 1.81226 -0.00023 -0.00007 -0.00207 -0.00251 1.80975 A27 1.76657 -0.00024 0.00039 0.00197 0.00194 1.76851 A28 2.04568 0.00014 -0.02490 -0.01281 -0.03794 2.00774 A29 1.92672 0.00015 0.01975 0.00670 0.02652 1.95324 A30 1.83844 0.00001 0.00552 0.00671 0.01266 1.85110 A31 1.69517 -0.00017 -0.00066 0.00218 0.00087 1.69604 A32 1.49682 0.00008 -0.00235 -0.00077 -0.00388 1.49293 A33 3.04628 -0.00010 0.00240 0.00349 0.00355 3.04983 A34 3.03570 0.00020 0.01407 0.00433 0.01819 3.05389 A35 1.54004 0.00027 -0.00290 -0.00720 -0.01036 1.52969 A36 1.55324 -0.00018 0.00670 0.00635 0.01426 1.56751 A37 2.13877 -0.00009 0.00222 -0.00125 0.00096 2.13973 A38 2.05643 0.00009 -0.00162 0.00069 -0.00093 2.05550 A39 2.08605 -0.00001 -0.00045 0.00045 -0.00001 2.08605 A40 2.09542 -0.00000 0.00080 -0.00089 -0.00009 2.09533 A41 2.09398 -0.00000 0.00006 -0.00019 -0.00013 2.09386 A42 2.09367 0.00000 -0.00085 0.00107 0.00022 2.09389 A43 2.09896 0.00003 -0.00023 0.00022 -0.00002 2.09895 A44 2.08151 -0.00006 -0.00044 0.00055 0.00011 2.08162 A45 2.10247 0.00004 0.00061 -0.00070 -0.00010 2.10237 A46 2.09775 -0.00002 -0.00027 0.00027 -0.00000 2.09775 A47 2.08997 -0.00002 -0.00073 0.00069 -0.00004 2.08992 A48 2.09547 0.00004 0.00100 -0.00095 0.00005 2.09551 A49 2.09418 -0.00000 0.00046 -0.00043 0.00003 2.09421 A50 2.09008 0.00003 -0.00008 0.00009 0.00001 2.09009 A51 2.09882 -0.00002 -0.00040 0.00037 -0.00003 2.09879 A52 2.09397 0.00001 -0.00031 0.00040 0.00009 2.09407 A53 2.09361 0.00007 0.00092 -0.00068 0.00025 2.09385 A54 2.09559 -0.00007 -0.00061 0.00027 -0.00034 2.09525 A55 2.10517 0.00006 -0.00080 0.00151 0.00070 2.10587 A56 2.09487 -0.00004 0.00128 -0.00178 -0.00051 2.09436 A57 2.08036 -0.00002 -0.00068 0.00059 -0.00009 2.08027 A58 2.10178 0.00000 0.00024 -0.00028 -0.00004 2.10174 A59 2.10404 -0.00001 -0.00002 0.00032 0.00030 2.10434 A60 2.07734 0.00001 -0.00022 -0.00004 -0.00026 2.07708 A61 2.09675 -0.00002 0.00034 -0.00030 0.00003 2.09678 A62 2.09709 0.00007 0.00085 -0.00088 -0.00004 2.09705 A63 2.08926 -0.00005 -0.00120 0.00123 0.00003 2.08929 A64 2.09554 0.00001 0.00026 -0.00016 0.00010 2.09565 A65 2.08887 -0.00000 -0.00018 0.00017 -0.00001 2.08887 A66 2.09877 -0.00001 -0.00008 -0.00002 -0.00010 2.09867 A67 2.10141 0.00002 0.00010 -0.00010 0.00000 2.10141 A68 2.08141 -0.00004 -0.00029 0.00019 -0.00009 2.08131 A69 2.10026 0.00002 0.00017 -0.00010 0.00008 2.10033 A70 2.09042 0.00001 -0.00027 0.00022 -0.00005 2.09037 A71 2.09564 -0.00000 0.00018 -0.00013 0.00005 2.09569 A72 2.09710 -0.00001 0.00008 -0.00009 -0.00001 2.09709 A73 2.10373 -0.00040 -0.00536 -0.01008 -0.01554 2.08819 A74 2.09503 0.00045 0.00454 0.00875 0.01312 2.10816 A75 2.07993 -0.00005 -0.00050 0.00050 -0.00007 2.07986 A76 2.10235 0.00008 0.00050 0.00010 0.00062 2.10297 A77 2.10319 -0.00005 0.00010 -0.00155 -0.00148 2.10171 A78 2.07759 -0.00003 -0.00060 0.00140 0.00077 2.07836 A79 2.09732 -0.00003 0.00026 -0.00032 -0.00002 2.09729 A80 2.09012 0.00008 0.00122 0.00052 0.00172 2.09184 A81 2.09567 -0.00005 -0.00149 -0.00016 -0.00168 2.09400 A82 2.09551 -0.00004 -0.00009 -0.00051 -0.00061 2.09491 A83 2.08993 -0.00001 -0.00026 0.00074 0.00048 2.09041 A84 2.09774 0.00005 0.00036 -0.00023 0.00012 2.09786 A85 2.10074 0.00005 0.00008 -0.00006 0.00002 2.10076 A86 2.08586 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0.00000 -0.00036 2.08741 A105 2.09848 -0.00005 0.00034 -0.00051 -0.00017 2.09832 A106 2.09386 0.00005 0.00053 -0.00011 0.00043 2.09429 A107 2.09328 -0.00001 -0.00063 0.00027 -0.00036 2.09292 A108 2.09601 -0.00004 0.00010 -0.00016 -0.00006 2.09594 A109 2.15854 -0.00012 0.00461 -0.00749 -0.00289 2.15565 A110 2.05297 0.00013 -0.00409 0.00726 0.00316 2.05612 A111 2.07148 -0.00001 -0.00052 0.00025 -0.00028 2.07120 A112 2.10539 0.00002 -0.00005 0.00026 0.00021 2.10561 A113 2.10229 -0.00007 -0.00008 -0.00084 -0.00092 2.10137 A114 2.07536 0.00006 0.00013 0.00054 0.00067 2.07603 A115 2.10841 -0.00002 0.00075 -0.00077 -0.00003 2.10839 A116 2.09556 -0.00007 -0.00091 0.00057 -0.00035 2.09521 A117 2.07917 0.00008 0.00016 0.00021 0.00037 2.07954 A118 2.09923 0.00001 0.00038 -0.00040 -0.00002 2.09921 A119 2.08780 -0.00000 -0.00028 0.00026 -0.00003 2.08777 A120 2.09615 -0.00001 -0.00009 0.00014 0.00005 2.09620 A121 2.09792 0.00000 -0.00054 0.00058 0.00004 2.09797 A122 2.08935 -0.00000 0.00066 -0.00070 -0.00004 2.08931 A123 2.09589 0.00000 -0.00012 0.00012 -0.00001 2.09589 A124 2.08367 -0.00000 0.00004 0.00006 0.00009 2.08376 A125 2.09986 -0.00004 -0.00012 -0.00010 -0.00023 2.09963 A126 2.09963 0.00004 0.00009 0.00005 0.00014 2.09977 D1 1.57310 0.00001 0.00270 -0.00292 -0.00032 1.57279 D2 -2.73462 0.00003 0.00256 -0.00262 -0.00015 -2.73477 D3 -0.55266 0.00005 0.00460 -0.00230 0.00219 -0.55047 D4 -0.54502 -0.00007 0.01096 0.00034 0.01128 -0.53374 D5 1.43044 -0.00005 0.01081 0.00064 0.01145 1.44190 D6 -2.67078 -0.00003 0.01286 0.00096 0.01379 -2.65699 D7 -2.45609 0.00004 0.00843 0.00131 0.00969 -2.44639 D8 -0.48063 0.00005 0.00828 0.00160 0.00987 -0.47076 D9 1.70134 0.00008 0.01033 0.00192 0.01220 1.71354 D10 -0.01871 -0.00012 -0.01593 -0.00880 -0.02440 -0.04310 D11 3.02929 0.00006 -0.00157 -0.00311 -0.00499 3.02430 D12 -2.97074 0.00002 0.11752 0.08102 0.19861 -2.77213 D13 1.99488 -0.00014 -0.02050 -0.01177 -0.03194 1.96294 D14 -1.24031 0.00005 -0.00614 -0.00607 -0.01253 -1.25284 D15 -0.95715 0.00000 0.11294 0.07806 0.19107 -0.76608 D16 -2.16484 -0.00012 -0.02033 -0.00983 -0.02987 -2.19471 D17 0.88316 0.00006 -0.00596 -0.00413 -0.01047 0.87269 D18 1.16631 0.00002 0.11312 0.07999 0.19313 1.35945 D19 -1.37289 0.00005 -0.00508 0.00360 -0.00142 -1.37431 D20 1.70164 0.00002 -0.00267 0.00156 -0.00104 1.70059 D21 2.73350 -0.00002 -0.00009 0.00756 0.00742 2.74092 D22 -0.47515 -0.00005 0.00232 0.00552 0.00780 -0.46736 D23 0.50982 -0.00006 -0.00251 0.00242 -0.00010 0.50972 D24 -2.69883 -0.00009 -0.00010 0.00039 0.00027 -2.69856 D25 -0.55793 -0.00009 -0.00190 0.00548 0.00348 -0.55445 D26 2.66447 -0.00012 0.00124 0.00091 0.00205 2.66652 D27 1.70191 -0.00003 -0.00016 0.00492 0.00485 1.70676 D28 -1.35887 -0.00006 0.00298 0.00035 0.00342 -1.35545 D29 -2.40338 0.00006 -0.00440 0.00606 0.00166 -2.40172 D30 0.81902 0.00003 -0.00126 0.00149 0.00023 0.81925 D31 -2.82005 0.00002 0.00491 0.01141 0.01625 -2.80380 D32 -0.79663 0.00002 0.00563 0.01247 0.01804 -0.77858 D33 1.36944 0.00006 0.00586 0.00912 0.01483 1.38426 D34 1.37224 0.00000 0.00623 0.01182 0.01804 1.39029 D35 -2.88752 0.00001 0.00695 0.01288 0.01984 -2.86768 D36 -0.72145 0.00004 0.00718 0.00953 0.01662 -0.70483 D37 -0.67368 0.00002 0.00749 0.01094 0.01840 -0.65528 D38 1.34975 0.00002 0.00822 0.01201 0.02020 1.36994 D39 -2.76738 0.00006 0.00844 0.00866 0.01698 -2.75040 D40 2.78796 0.00004 0.00348 0.00692 0.01045 2.79841 D41 0.73311 0.00001 0.00475 0.00659 0.01137 0.74447 D42 -1.38297 -0.00007 0.00258 0.00631 0.00887 -1.37411 D43 0.69867 0.00007 0.00517 0.00371 0.00891 0.70758 D44 -1.35618 0.00004 0.00644 0.00339 0.00982 -1.34635 D45 2.81093 -0.00004 0.00427 0.00311 0.00732 2.81825 D46 -1.31624 0.00002 0.00244 0.00384 0.00629 -1.30995 D47 2.91210 -0.00001 0.00372 0.00351 0.00720 2.91930 D48 0.79602 -0.00009 0.00154 0.00323 0.00470 0.80072 D49 0.63449 0.00003 -0.01629 -0.02189 -0.03795 0.59655 D50 2.91935 0.00009 -0.04835 -0.03977 -0.08815 2.83119 D51 -1.46044 -0.00005 -0.04234 -0.03254 -0.07470 -1.53514 D52 2.76892 0.00003 -0.01599 -0.02233 -0.03820 2.73072 D53 -1.22941 0.00009 -0.04806 -0.04021 -0.08841 -1.31782 D54 0.67399 -0.00004 -0.04204 -0.03298 -0.07495 0.59904 D55 -1.48852 0.00004 -0.01714 -0.02393 -0.04093 -1.52945 D56 0.79633 0.00010 -0.04921 -0.04181 -0.09114 0.70519 D57 2.69973 -0.00003 -0.04319 -0.03458 -0.07768 2.62205 D58 -0.02590 0.00008 0.02151 0.01956 0.04083 0.01493 D59 -2.08767 0.00001 -0.01696 -0.01789 -0.03482 -2.12249 D60 3.09775 0.00005 0.00954 0.01181 0.02199 3.11974 D61 -2.19714 0.00019 0.04355 0.03331 0.07630 -2.12085 D62 2.02428 0.00012 0.00508 -0.00414 0.00064 2.02492 D63 0.92651 0.00016 0.03158 0.02556 0.05746 0.98396 D64 1.98195 -0.00005 0.03811 0.02825 0.06627 2.04823 D65 -0.07981 -0.00011 -0.00035 -0.00920 -0.00938 -0.08919 D66 -1.17758 -0.00008 0.02615 0.02050 0.04743 -1.13015 D67 -0.79315 -0.00022 -0.06148 -0.07440 -0.13627 -0.92942 D68 2.45101 -0.00023 -0.04579 -0.06488 -0.11106 2.33995 D69 1.49049 -0.00017 -0.07746 -0.08363 -0.16074 1.32975 D70 -1.54853 -0.00019 -0.06177 -0.07410 -0.13553 -1.68407 D71 -2.64281 0.00012 -0.06372 -0.07806 -0.14173 -2.78454 D72 0.60135 0.00011 -0.04803 -0.06853 -0.11652 0.48482 D73 -1.03193 0.00014 0.05876 0.00064 0.05958 -0.97234 D74 2.07943 0.00006 0.05995 -0.00062 0.05952 2.13895 D75 3.07511 0.00008 0.04578 -0.00601 0.03975 3.11486 D76 -0.09672 -0.00000 0.04697 -0.00727 0.03968 -0.05703 D77 0.85108 -0.00019 0.06045 0.00109 0.06137 0.91245 D78 -2.32075 -0.00027 0.06164 -0.00016 0.06130 -2.25944 D79 1.38675 0.00006 0.00835 0.00025 0.00890 1.39565 D80 -1.73309 -0.00002 0.01036 -0.00089 0.00978 -1.72331 D81 -2.82539 0.00010 0.04548 0.03727 0.08280 -2.74259 D82 0.33796 0.00002 0.04750 0.03613 0.08369 0.42164 D83 -1.72824 0.00009 0.01858 0.00696 0.02518 -1.70306 D84 1.43510 0.00001 0.02059 0.00583 0.02606 1.46116 D85 3.07839 0.00000 0.00372 -0.00288 0.00085 3.07924 D86 -0.07926 -0.00002 0.00449 -0.00406 0.00044 -0.07882 D87 0.00495 0.00003 0.00132 -0.00082 0.00050 0.00545 D88 3.13049 0.00001 0.00209 -0.00200 0.00009 3.13058 D89 -3.07521 0.00001 -0.00284 0.00171 -0.00112 -3.07633 D90 0.08984 -0.00001 0.00048 -0.00121 -0.00072 0.08912 D91 0.00142 -0.00002 -0.00038 -0.00033 -0.00072 0.00071 D92 -3.11672 -0.00005 0.00294 -0.00325 -0.00031 -3.11703 D93 -0.00647 -0.00002 -0.00129 0.00097 -0.00031 -0.00678 D94 3.13296 -0.00001 -0.00101 0.00087 -0.00014 3.13282 D95 -3.13201 -0.00000 -0.00206 0.00216 0.00010 -3.13191 D96 0.00742 0.00000 -0.00179 0.00206 0.00028 0.00769 D97 -0.00629 0.00001 -0.00059 0.00133 0.00075 -0.00555 D98 -3.13233 -0.00001 0.00039 -0.00038 0.00001 -3.13232 D99 3.11156 0.00003 -0.00396 0.00430 0.00034 3.11190 D100 -0.01447 0.00001 -0.00299 0.00259 -0.00040 -0.01487 D101 0.00159 0.00000 0.00031 0.00003 0.00034 0.00193 D102 3.13716 0.00001 0.00072 -0.00014 0.00057 3.13773 D103 -3.13783 -0.00001 0.00003 0.00013 0.00016 -3.13767 D104 -0.00227 0.00000 0.00044 -0.00005 0.00040 -0.00187 D105 0.00479 0.00001 0.00063 -0.00118 -0.00056 0.00424 D106 -3.13077 -0.00000 0.00021 -0.00101 -0.00079 -3.13156 D107 3.13075 0.00002 -0.00035 0.00053 0.00018 3.13093 D108 -0.00481 0.00001 -0.00076 0.00071 -0.00005 -0.00487 D109 -3.07178 -0.00004 0.00248 -0.00614 -0.00365 -3.07543 D110 0.06119 -0.00003 0.00180 -0.00538 -0.00358 0.05760 D111 -0.01033 -0.00001 -0.00054 -0.00171 -0.00226 -0.01258 D112 3.12264 -0.00000 -0.00123 -0.00096 -0.00218 3.12045 D113 3.07794 0.00007 -0.00193 0.00660 0.00467 3.08261 D114 -0.04939 0.00002 -0.00035 0.00279 0.00245 -0.04694 D115 0.01601 0.00004 0.00117 0.00205 0.00322 0.01923 D116 -3.11132 -0.00001 0.00276 -0.00176 0.00100 -3.11032 D117 -0.00052 -0.00001 -0.00034 0.00032 -0.00001 -0.00054 D118 3.14133 0.00001 -0.00045 0.00096 0.00051 -3.14135 D119 -3.13361 -0.00002 0.00034 -0.00042 -0.00009 -3.13370 D120 0.00823 -0.00000 0.00022 0.00021 0.00043 0.00867 D121 -0.01093 -0.00004 -0.00092 -0.00101 -0.00193 -0.01286 D122 -3.13675 -0.00001 -0.00029 -0.00041 -0.00069 -3.13744 D123 3.11646 0.00001 -0.00249 0.00277 0.00028 3.11674 D124 -0.00935 0.00004 -0.00185 0.00337 0.00152 -0.00784 D125 0.00577 0.00000 0.00060 0.00074 0.00134 0.00711 D126 3.14104 0.00000 -0.00066 0.00063 -0.00003 3.14101 D127 -3.13608 -0.00001 0.00072 0.00010 0.00082 -3.13526 D128 -0.00081 -0.00001 -0.00054 -0.00001 -0.00056 -0.00136 D129 -0.00005 0.00002 0.00003 -0.00040 -0.00037 -0.00042 D130 -3.13531 0.00002 0.00129 -0.00029 0.00100 -3.13431 D131 3.12560 -0.00001 -0.00062 -0.00100 -0.00162 3.12398 D132 -0.00967 -0.00001 0.00064 -0.00089 -0.00025 -0.00991 D133 -3.06499 -0.00002 0.01102 0.00604 0.01686 -3.04813 D134 0.06510 -0.00004 0.01021 -0.00012 0.00992 0.07502 D135 -0.02508 0.00002 -0.00425 -0.00291 -0.00715 -0.03223 D136 3.10501 0.00001 -0.00507 -0.00908 -0.01409 3.09092 D137 3.06509 -0.00001 -0.01241 -0.00644 -0.01905 3.04604 D138 -0.06328 -0.00000 -0.01059 -0.01030 -0.02106 -0.08434 D139 0.02467 -0.00000 0.00335 0.00359 0.00696 0.03162 D140 -3.10371 0.00001 0.00516 -0.00027 0.00494 -3.09876 D141 0.00901 -0.00002 0.00233 0.00047 0.00276 0.01177 D142 -3.13500 -0.00002 0.00115 -0.00084 0.00031 -3.13469 D143 -3.12124 -0.00001 0.00313 0.00656 0.00962 -3.11162 D144 0.01793 -0.00000 0.00195 0.00526 0.00717 0.02511 D145 -0.00828 -0.00002 -0.00053 -0.00186 -0.00242 -0.01070 D146 -3.14081 -0.00001 0.00006 -0.00078 -0.00073 -3.14154 D147 3.12005 -0.00003 -0.00233 0.00203 -0.00038 3.11967 D148 -0.01248 -0.00001 -0.00175 0.00310 0.00131 -0.01117 D149 0.00768 -0.00000 0.00055 0.00130 0.00187 0.00955 D150 3.14070 0.00000 -0.00166 0.00029 -0.00135 3.13935 D151 -3.13148 -0.00001 0.00173 0.00261 0.00432 -3.12716 D152 0.00154 -0.00000 -0.00048 0.00160 0.00110 0.00264 D153 -0.00805 0.00002 -0.00145 -0.00061 -0.00204 -0.01009 D154 -3.14106 0.00002 0.00077 0.00040 0.00118 -3.13988 D155 3.12443 0.00001 -0.00203 -0.00169 -0.00374 3.12069 D156 -0.00858 0.00001 0.00018 -0.00068 -0.00052 -0.00910 D157 3.10400 -0.00004 0.00001 -0.00014 -0.00013 3.10387 D158 -0.05977 -0.00001 0.00103 0.00008 0.00112 -0.05865 D159 -0.00734 0.00004 -0.00119 0.00111 -0.00008 -0.00742 D160 3.11207 0.00007 -0.00017 0.00133 0.00117 3.11324 D161 -3.09775 0.00004 0.00112 -0.00022 0.00090 -3.09685 D162 0.07913 -0.00004 0.00153 0.00125 0.00278 0.08190 D163 0.01422 -0.00004 0.00223 -0.00145 0.00078 0.01500 D164 -3.09208 -0.00012 0.00264 0.00002 0.00266 -3.08942 D165 -0.00391 -0.00000 -0.00054 0.00009 -0.00045 -0.00436 D166 3.13345 0.00000 -0.00044 0.00051 0.00007 3.13352 D167 -3.12339 -0.00003 -0.00155 -0.00016 -0.00171 -3.12510 D168 0.01397 -0.00002 -0.00145 0.00026 -0.00119 0.01278 D169 -0.00988 0.00001 -0.00155 0.00058 -0.00096 -0.01084 D170 -3.13792 0.00000 -0.00204 0.00130 -0.00074 -3.13865 D171 3.09601 0.00009 -0.00203 -0.00087 -0.00289 3.09312 D172 -0.03202 0.00008 -0.00252 -0.00015 -0.00267 -0.03469 D173 0.00836 -0.00003 0.00124 -0.00096 0.00027 0.00863 D174 3.14078 0.00000 0.00089 -0.00026 0.00063 3.14141 D175 -3.12900 -0.00003 0.00114 -0.00139 -0.00025 -3.12924 D176 0.00343 -0.00000 0.00079 -0.00068 0.00011 0.00354 D177 -0.00147 0.00002 -0.00020 0.00063 0.00043 -0.00104 D178 -3.13388 -0.00001 0.00016 -0.00008 0.00008 -3.13381 D179 3.12648 0.00003 0.00029 -0.00009 0.00020 3.12668 D180 -0.00593 0.00000 0.00064 -0.00080 -0.00015 -0.00609 D181 -3.09906 -0.00003 0.00056 0.00063 0.00121 -3.09785 D182 0.02421 -0.00003 0.00112 -0.00236 -0.00122 0.02300 D183 0.02056 0.00005 -0.00149 0.00185 0.00036 0.02093 D184 -3.13935 0.00005 -0.00093 -0.00114 -0.00207 -3.14142 D185 3.10309 0.00006 0.00024 0.00034 0.00061 3.10370 D186 -0.02759 0.00003 0.00149 -0.00030 0.00122 -0.02637 D187 -0.01787 -0.00001 0.00212 -0.00063 0.00149 -0.01638 D188 3.13464 -0.00004 0.00337 -0.00127 0.00209 3.13673 D189 -0.00504 -0.00006 -0.00041 -0.00210 -0.00251 -0.00755 D190 3.13459 -0.00003 0.00142 -0.00272 -0.00130 3.13329 D191 -3.12860 -0.00005 -0.00096 0.00086 -0.00009 -3.12869 D192 0.01104 -0.00002 0.00087 0.00024 0.00112 0.01215 D193 -0.00043 -0.00002 -0.00087 -0.00034 -0.00121 -0.00164 D194 -3.13552 -0.00002 -0.00054 -0.00078 -0.00132 -3.13684 D195 3.13036 0.00001 -0.00212 0.00029 -0.00181 3.12854 D196 -0.00474 0.00000 -0.00179 -0.00014 -0.00192 -0.00666 D197 -0.01349 0.00002 0.00168 0.00110 0.00277 -0.01072 D198 3.13595 0.00005 0.00133 0.00088 0.00221 3.13816 D199 3.13007 -0.00001 -0.00017 0.00172 0.00155 3.13163 D200 -0.00368 0.00002 -0.00052 0.00151 0.00099 -0.00268 D201 0.01619 0.00001 -0.00105 0.00012 -0.00093 0.01526 D202 -3.13325 -0.00001 -0.00070 0.00033 -0.00037 -3.13362 D203 -3.13193 0.00002 -0.00137 0.00055 -0.00082 -3.13274 D204 0.00182 -0.00001 -0.00102 0.00076 -0.00026 0.00156 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.896012 0.001800 NO RMS Displacement 0.133678 0.001200 NO Predicted change in Energy=-6.184008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.495464 -0.178716 -1.132278 2 6 0 -0.824313 -0.277402 -2.869466 3 1 0 -0.660030 -1.342519 -3.061839 4 1 0 -1.626875 0.039271 -3.542374 5 6 0 0.473345 0.496447 -3.153575 6 1 0 0.553426 0.638355 -4.237361 7 1 0 0.436413 1.501817 -2.715830 8 6 0 1.731129 -0.237770 -2.664750 9 1 0 2.620535 0.145250 -3.172255 10 1 0 1.657207 -1.301155 -2.910994 11 15 0 1.986365 -0.057382 -0.829977 12 46 0 0.041756 0.041461 0.539372 13 6 0 -2.385000 -1.770947 -1.014076 14 6 0 -3.650019 -1.972532 -1.580851 15 6 0 -1.725558 -2.843688 -0.396220 16 6 0 -4.248833 -3.231051 -1.523220 17 1 0 -4.171139 -1.145308 -2.051618 18 6 0 -2.323909 -4.101607 -0.347053 19 1 0 -0.754022 -2.677210 0.062598 20 6 0 -3.587424 -4.295803 -0.908395 21 1 0 -5.233119 -3.379685 -1.957015 22 1 0 -1.809868 -4.924053 0.140843 23 1 0 -4.058446 -5.273043 -0.862413 24 6 0 -2.785051 1.109024 -1.235287 25 6 0 -2.656705 2.179342 -2.132109 26 6 0 -3.871579 1.086838 -0.346785 27 6 0 -3.605147 3.201957 -2.151739 28 1 0 -1.815280 2.229053 -2.815057 29 6 0 -4.819901 2.106504 -0.376220 30 1 0 -3.970209 0.282388 0.372401 31 6 0 -4.690999 3.165215 -1.276569 32 1 0 -3.494128 4.024923 -2.851279 33 1 0 -5.652091 2.077022 0.319861 34 1 0 -5.429025 3.961498 -1.291442 35 6 0 3.150573 -1.401425 -0.421755 36 6 0 2.851857 -2.717469 -0.802960 37 6 0 4.262099 -1.163371 0.397607 38 6 0 3.670987 -3.772011 -0.405005 39 1 0 1.968491 -2.930633 -1.398696 40 6 0 5.079323 -2.221058 0.794514 41 1 0 4.480043 -0.156409 0.731331 42 6 0 4.791074 -3.524774 0.390853 43 1 0 3.432260 -4.785834 -0.712258 44 1 0 5.937773 -2.024607 1.429481 45 1 0 5.428826 -4.346094 0.703210 46 6 0 2.955063 1.491972 -0.752638 47 6 0 4.158283 1.633930 -1.461727 48 6 0 2.469489 2.569021 -0.001102 49 6 0 4.858669 2.837247 -1.425900 50 1 0 4.557997 0.796469 -2.026739 51 6 0 3.168641 3.776861 0.025834 52 1 0 1.566280 2.442434 0.584838 53 6 0 4.360565 3.912668 -0.684978 54 1 0 5.792519 2.936260 -1.971200 55 1 0 2.785509 4.605217 0.613693 56 1 0 4.907166 4.850651 -0.657246 57 6 0 -1.571312 0.286182 1.773306 58 6 0 -2.338810 -0.776397 2.260592 59 6 0 -1.934737 1.592929 2.122113 60 6 0 -3.462483 -0.537013 3.059948 61 1 0 -2.082435 -1.799829 2.008106 62 6 0 -3.052028 1.834430 2.923852 63 1 0 -1.351555 2.434794 1.759754 64 6 0 -3.826530 0.769423 3.388873 65 1 0 -4.051819 -1.375279 3.423463 66 1 0 -3.320542 2.856176 3.180108 67 1 0 -4.700543 0.955846 4.006704 68 35 0 1.572795 0.202413 2.522608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139169 0.0696884 0.0636204 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5586.0306490031 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5585.8093825154 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25013 LenP2D= 76227. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999946 0.007062 -0.001101 0.007539 Ang= 1.19 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36209559 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25013 LenP2D= 76227. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000338544 -0.000011551 0.000259306 2 6 0.000275136 -0.000143188 0.000140580 3 1 0.000056198 -0.000043514 -0.000020242 4 1 0.000001126 0.000036368 -0.000049551 5 6 -0.000071758 0.000361237 -0.000126651 6 1 0.000043082 0.000003097 -0.000025674 7 1 0.000048465 0.000009491 0.000064135 8 6 0.000095328 -0.000004638 0.000271043 9 1 0.000061982 0.000076529 0.000003906 10 1 0.000004734 -0.000505679 -0.000062891 11 15 -0.000249817 -0.000284172 0.000229113 12 46 0.000478773 0.001153865 0.000148424 13 6 0.000212473 -0.000142282 0.000085617 14 6 -0.000161152 0.000099980 -0.000088661 15 6 0.000096858 -0.000011044 0.000114750 16 6 -0.000041012 -0.000113019 0.000010644 17 1 -0.000072776 -0.000006136 -0.000004526 18 6 -0.000125489 0.000000366 0.000044640 19 1 0.000058687 -0.000023075 0.000076148 20 6 0.000131745 0.000103055 0.000030256 21 1 0.000000835 0.000021765 -0.000012758 22 1 0.000020894 -0.000011166 0.000003568 23 1 -0.000008562 -0.000021167 -0.000025415 24 6 0.000049151 0.000015977 -0.000003834 25 6 0.000018850 0.000070590 -0.000000649 26 6 0.000062834 -0.000129818 0.000150961 27 6 -0.000017604 0.000000978 0.000045053 28 1 -0.000023460 -0.000034280 0.000058026 29 6 0.000035089 0.000078567 0.000008886 30 1 0.000073311 0.000106790 -0.000040777 31 6 -0.000037826 -0.000068686 -0.000076119 32 1 -0.000013502 -0.000005855 -0.000006486 33 1 -0.000005825 -0.000012648 0.000009333 34 1 0.000009803 0.000005970 0.000020876 35 6 -0.000385064 -0.000402749 -0.001179646 36 6 0.000327098 0.000060015 0.000414101 37 6 -0.000324671 0.000075998 0.000462093 38 6 -0.000166855 0.000062146 0.000157254 39 1 0.000087416 0.000413904 -0.000058145 40 6 -0.000057496 0.000005249 0.000098399 41 1 0.000207044 -0.000002230 -0.000128138 42 6 0.000083030 -0.000023433 -0.000086175 43 1 0.000027992 -0.000013215 -0.000007530 44 1 -0.000035765 -0.000003417 0.000032600 45 1 0.000029603 -0.000041318 -0.000014497 46 6 -0.000349393 -0.000036201 0.000056420 47 6 0.000132832 -0.000075133 0.000101398 48 6 0.000055467 0.000300659 -0.000111378 49 6 -0.000048192 0.000083462 -0.000106408 50 1 -0.000056822 0.000083238 -0.000056314 51 6 -0.000051103 -0.000097269 0.000073877 52 1 -0.000016381 0.000261344 0.000125631 53 6 -0.000114058 -0.000011665 0.000069898 54 1 0.000007339 0.000005883 0.000002623 55 1 -0.000016156 0.000022020 -0.000001823 56 1 0.000014974 0.000030255 -0.000000387 57 6 -0.000157621 -0.000309677 -0.000237944 58 6 -0.000079465 0.000015645 0.000038252 59 6 -0.000090246 -0.000115017 -0.000016862 60 6 -0.000057453 -0.000073005 -0.000071687 61 1 -0.000043771 0.000059201 -0.000226447 62 6 -0.000078149 -0.000143935 -0.000098415 63 1 -0.000025106 -0.000093820 0.000058284 64 6 0.000017016 0.000091964 0.000037436 65 1 0.000026793 0.000017004 -0.000021201 66 1 0.000018772 -0.000001465 0.000003870 67 1 -0.000005678 -0.000006104 0.000009157 68 35 0.000456044 -0.000711040 -0.000549326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179646 RMS 0.000189572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001576855 RMS 0.000220052 Search for a local minimum. Step number 65 out of a maximum of 408 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 64 65 DE= -3.15D-05 DEPred=-6.18D-05 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4142D-01 1.7313D+00 Trust test= 5.09D-01 RLast= 5.77D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00011 0.00107 0.00144 0.00212 0.00273 Eigenvalues --- 0.00499 0.00648 0.00755 0.01164 0.01326 Eigenvalues --- 0.01397 0.01655 0.01656 0.01761 0.01807 Eigenvalues --- 0.01938 0.01942 0.02025 0.02034 0.02058 Eigenvalues --- 0.02070 0.02079 0.02084 0.02091 0.02092 Eigenvalues --- 0.02107 0.02115 0.02121 0.02124 0.02126 Eigenvalues --- 0.02132 0.02134 0.02136 0.02140 0.02141 Eigenvalues --- 0.02143 0.02144 0.02145 0.02147 0.02152 Eigenvalues --- 0.02153 0.02157 0.02162 0.02167 0.02170 Eigenvalues --- 0.02178 0.02185 0.02188 0.02202 0.02221 Eigenvalues --- 0.02271 0.02284 0.02340 0.02453 0.02683 Eigenvalues --- 0.02879 0.02994 0.03588 0.04150 0.04384 Eigenvalues --- 0.04626 0.04797 0.05626 0.05862 0.06321 Eigenvalues --- 0.07069 0.08012 0.08140 0.08404 0.08587 Eigenvalues --- 0.08922 0.09223 0.10093 0.10437 0.10856 Eigenvalues --- 0.12295 0.12668 0.13359 0.14229 0.15037 Eigenvalues --- 0.15424 0.15829 0.15899 0.15960 0.15976 Eigenvalues --- 0.15985 0.15991 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16024 0.16035 0.16045 0.16071 Eigenvalues --- 0.16118 0.16157 0.16300 0.16522 0.16637 Eigenvalues --- 0.17083 0.17547 0.17968 0.20714 0.21270 Eigenvalues --- 0.21862 0.21929 0.21973 0.21994 0.22000 Eigenvalues --- 0.22012 0.22027 0.22068 0.22070 0.22101 Eigenvalues --- 0.22514 0.22793 0.23150 0.23207 0.23493 Eigenvalues --- 0.23584 0.23916 0.24326 0.24350 0.24754 Eigenvalues --- 0.25709 0.26630 0.27690 0.29015 0.29953 Eigenvalues --- 0.33630 0.33906 0.34036 0.34071 0.34236 Eigenvalues --- 0.34518 0.34588 0.34769 0.35002 0.35041 Eigenvalues --- 0.35071 0.35096 0.35117 0.35138 0.35188 Eigenvalues --- 0.35238 0.35254 0.35266 0.35269 0.35282 Eigenvalues --- 0.35292 0.35428 0.35468 0.35479 0.35490 Eigenvalues --- 0.35541 0.35792 0.35969 0.36235 0.36462 Eigenvalues --- 0.36685 0.38680 0.40831 0.41367 0.41454 Eigenvalues --- 0.41805 0.41839 0.41897 0.41963 0.42070 Eigenvalues --- 0.42510 0.43624 0.44301 0.44952 0.45198 Eigenvalues --- 0.45278 0.45482 0.45554 0.45727 0.45755 Eigenvalues --- 0.45995 0.46108 0.46187 0.46246 0.46323 Eigenvalues --- 0.46388 0.46438 0.46564 0.46681 0.46776 Eigenvalues --- 0.46948 0.52117 1.80148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 RFO step: Lambda=-1.72319815D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45079 1.08359 -0.36695 0.13471 0.22985 RFO-DIIS coefs: -0.53199 Iteration 1 RMS(Cart)= 0.05271460 RMS(Int)= 0.00081963 Iteration 2 RMS(Cart)= 0.00134137 RMS(Int)= 0.00011773 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00011773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52423 -0.00024 0.00041 -0.00024 0.00022 3.52445 R2 4.31170 0.00063 -0.00004 0.00182 0.00189 4.31359 R3 3.45383 0.00023 -0.00101 0.00158 0.00057 3.45440 R4 3.44942 0.00005 0.00055 0.00013 0.00068 3.45010 R5 2.06877 0.00001 -0.00005 0.00003 -0.00002 2.06875 R6 2.06767 0.00001 -0.00005 0.00005 0.00000 2.06767 R7 2.90519 -0.00005 0.00002 0.00041 0.00046 2.90565 R8 2.07108 -0.00002 -0.00005 0.00000 -0.00005 2.07103 R9 2.07333 -0.00005 0.00010 -0.00016 -0.00006 2.07327 R10 2.90308 0.00001 0.00043 0.00028 0.00055 2.90363 R11 2.06604 -0.00001 0.00031 0.00010 0.00041 2.06645 R12 2.06740 0.00030 -0.00015 0.00024 0.00009 2.06749 R13 3.51717 0.00014 -0.00107 0.00073 -0.00042 3.51674 R14 4.49834 0.00094 0.00543 0.00143 0.00688 4.50521 R15 3.44764 -0.00007 0.00204 -0.00117 0.00087 3.44850 R16 3.45611 0.00057 0.00048 0.00048 0.00096 3.45707 R17 3.86562 0.00005 -0.00039 -0.00135 -0.00173 3.86389 R18 4.74438 0.00039 0.00013 0.00004 0.00017 4.74455 R19 2.64706 -0.00022 0.00020 -0.00010 0.00010 2.64716 R20 2.65059 0.00002 -0.00028 -0.00011 -0.00038 2.65021 R21 2.63599 0.00002 -0.00041 0.00036 -0.00005 2.63594 R22 2.05058 -0.00004 0.00010 -0.00022 -0.00012 2.05047 R23 2.63398 0.00001 0.00043 -0.00026 0.00016 2.63415 R24 2.05460 -0.00008 0.00004 -0.00024 -0.00020 2.05440 R25 2.63830 -0.00010 0.00033 -0.00029 0.00004 2.63833 R26 2.05197 -0.00000 0.00004 -0.00007 -0.00003 2.05195 R27 2.63838 0.00005 -0.00037 0.00031 -0.00007 2.63831 R28 2.05163 0.00000 -0.00004 0.00005 0.00001 2.05165 R29 2.05188 0.00000 -0.00002 0.00003 0.00001 2.05188 R30 2.64989 0.00001 -0.00019 0.00016 -0.00003 2.64987 R31 2.65267 0.00006 -0.00014 0.00013 -0.00001 2.65266 R32 2.63593 -0.00005 -0.00002 -0.00008 -0.00009 2.63583 R33 2.05006 0.00004 -0.00003 0.00007 0.00005 2.05010 R34 2.63202 0.00002 -0.00019 0.00029 0.00010 2.63212 R35 2.04763 -0.00008 -0.00057 0.00086 0.00030 2.04792 R36 2.63639 0.00002 -0.00006 0.00016 0.00010 2.63649 R37 2.05186 -0.00001 0.00000 -0.00000 0.00000 2.05186 R38 2.63758 -0.00004 0.00005 -0.00014 -0.00009 2.63750 R39 2.05097 -0.00000 0.00003 -0.00005 -0.00002 2.05095 R40 2.05187 0.00000 -0.00002 0.00002 0.00000 2.05187 R41 2.65001 -0.00002 0.00007 -0.00000 0.00007 2.65008 R42 2.64799 -0.00019 0.00122 -0.00025 0.00096 2.64895 R43 2.63303 -0.00001 0.00073 -0.00006 0.00068 2.63371 R44 2.05336 0.00012 -0.00076 0.00025 -0.00051 2.05285 R45 2.63486 0.00011 -0.00059 0.00026 -0.00033 2.63453 R46 2.04653 0.00004 0.00004 -0.00010 -0.00006 2.04647 R47 2.63826 0.00007 -0.00054 0.00008 -0.00046 2.63780 R48 2.05210 0.00001 0.00000 0.00000 0.00000 2.05210 R49 2.63595 0.00013 0.00046 -0.00007 0.00039 2.63634 R50 2.05165 0.00001 -0.00002 0.00006 0.00004 2.05168 R51 2.05178 0.00001 0.00004 0.00000 0.00004 2.05182 R52 2.65283 0.00010 -0.00072 0.00047 -0.00024 2.65258 R53 2.64604 0.00021 0.00025 -0.00075 -0.00049 2.64555 R54 2.63195 0.00010 0.00001 0.00013 0.00013 2.63208 R55 2.05307 -0.00007 -0.00017 0.00015 -0.00003 2.05305 R56 2.63779 0.00003 -0.00005 0.00006 0.00000 2.63779 R57 2.04853 -0.00015 0.00044 0.00009 0.00053 2.04906 R58 2.64130 -0.00017 0.00013 -0.00018 -0.00006 2.64124 R59 2.05210 -0.00001 0.00004 -0.00004 0.00000 2.05210 R60 2.63505 -0.00002 0.00001 0.00005 0.00006 2.63511 R61 2.05150 0.00001 0.00004 0.00000 0.00004 2.05154 R62 2.05221 0.00001 -0.00000 -0.00000 -0.00000 2.05220 R63 2.64263 -0.00010 -0.00020 0.00028 0.00008 2.64270 R64 2.64652 -0.00018 -0.00091 0.00045 -0.00046 2.64605 R65 2.64489 0.00002 0.00011 -0.00037 -0.00026 2.64463 R66 2.05006 -0.00019 -0.00013 -0.00000 -0.00014 2.04992 R67 2.63848 0.00001 0.00004 -0.00005 -0.00001 2.63847 R68 2.05289 -0.00007 -0.00017 0.00002 -0.00016 2.05273 R69 2.63717 -0.00004 -0.00007 0.00021 0.00015 2.63731 R70 2.05464 0.00000 -0.00006 0.00008 0.00002 2.05466 R71 2.63909 -0.00008 -0.00020 0.00017 -0.00003 2.63906 R72 2.05427 -0.00000 0.00002 -0.00008 -0.00006 2.05421 R73 2.05309 -0.00001 -0.00004 0.00001 -0.00003 2.05306 A1 2.03209 0.00032 -0.00061 0.00304 0.00254 2.03463 A2 1.76124 -0.00035 0.00137 -0.00113 0.00026 1.76150 A3 1.81215 -0.00023 -0.00158 -0.00028 -0.00198 1.81017 A4 1.94399 0.00024 0.00229 0.00251 0.00476 1.94875 A5 2.03672 0.00003 -0.00101 -0.00308 -0.00412 2.03260 A6 1.84875 -0.00010 -0.00030 -0.00121 -0.00147 1.84729 A7 1.84333 -0.00015 0.00098 -0.00032 0.00072 1.84405 A8 1.86877 0.00003 -0.00057 0.00031 -0.00026 1.86852 A9 2.03675 0.00011 -0.00068 0.00025 -0.00055 2.03620 A10 1.85833 0.00003 0.00017 0.00026 0.00042 1.85875 A11 1.90773 0.00009 0.00066 -0.00104 -0.00035 1.90738 A12 1.93884 -0.00012 -0.00043 0.00053 0.00013 1.93897 A13 1.88557 -0.00004 -0.00028 -0.00017 -0.00033 1.88524 A14 1.93811 0.00015 0.00087 -0.00035 0.00057 1.93867 A15 1.97328 -0.00027 0.00040 -0.00121 -0.00109 1.97219 A16 1.85288 -0.00006 -0.00038 0.00010 -0.00033 1.85255 A17 1.89306 0.00018 -0.00104 0.00095 -0.00004 1.89303 A18 1.91618 0.00005 0.00032 0.00078 0.00122 1.91739 A19 1.92934 -0.00012 0.00007 0.00142 0.00157 1.93091 A20 1.91517 0.00016 -0.00216 -0.00074 -0.00296 1.91221 A21 1.96020 0.00017 0.00003 -0.00024 -0.00025 1.95995 A22 1.86608 0.00009 0.00142 0.00067 0.00209 1.86817 A23 1.88819 -0.00001 0.00125 -0.00198 -0.00069 1.88750 A24 1.90218 -0.00029 -0.00051 0.00091 0.00038 1.90256 A25 2.04776 0.00004 -0.00427 -0.00029 -0.00447 2.04329 A26 1.80975 -0.00032 0.00195 -0.00270 -0.00080 1.80895 A27 1.76851 -0.00026 -0.00121 -0.00320 -0.00422 1.76429 A28 2.00774 -0.00000 0.01966 0.00003 0.01978 2.02752 A29 1.95324 0.00048 -0.01171 0.00465 -0.00714 1.94610 A30 1.85110 0.00001 -0.00683 0.00092 -0.00601 1.84508 A31 1.69604 -0.00046 0.00233 -0.00214 -0.00023 1.69581 A32 1.49293 0.00053 0.00051 -0.00028 0.00073 1.49366 A33 3.04983 -0.00109 -0.00515 -0.00089 -0.00592 3.04390 A34 3.05389 -0.00012 -0.00738 0.00464 -0.00279 3.05110 A35 1.52969 0.00145 0.00548 0.00283 0.00769 1.53738 A36 1.56751 -0.00149 -0.00835 -0.00054 -0.00825 1.55926 A37 2.13973 -0.00052 -0.00064 -0.00095 -0.00160 2.13814 A38 2.05550 0.00055 0.00054 0.00100 0.00154 2.05704 A39 2.08605 -0.00004 0.00009 -0.00017 -0.00007 2.08597 A40 2.09533 0.00008 -0.00001 0.00014 0.00013 2.09545 A41 2.09386 -0.00010 -0.00016 -0.00005 -0.00021 2.09364 A42 2.09389 0.00002 0.00018 -0.00009 0.00008 2.09397 A43 2.09895 0.00001 -0.00010 0.00018 0.00008 2.09903 A44 2.08162 0.00005 0.00024 -0.00039 -0.00015 2.08147 A45 2.10237 -0.00005 -0.00014 0.00025 0.00011 2.10248 A46 2.09775 0.00000 0.00001 -0.00013 -0.00012 2.09763 A47 2.08992 -0.00002 0.00028 -0.00026 0.00001 2.08994 A48 2.09551 0.00002 -0.00029 0.00040 0.00011 2.09562 A49 2.09421 -0.00001 -0.00002 -0.00002 -0.00004 2.09417 A50 2.09009 0.00003 -0.00018 0.00031 0.00013 2.09022 A51 2.09879 -0.00001 0.00020 -0.00029 -0.00009 2.09871 A52 2.09407 -0.00004 0.00003 -0.00001 0.00002 2.09409 A53 2.09385 0.00004 -0.00044 0.00072 0.00028 2.09414 A54 2.09525 -0.00001 0.00041 -0.00071 -0.00030 2.09495 A55 2.10587 -0.00023 -0.00056 0.00002 -0.00053 2.10533 A56 2.09436 0.00023 0.00061 -0.00019 0.00043 2.09479 A57 2.08027 0.00001 -0.00004 0.00014 0.00010 2.08037 A58 2.10174 0.00001 0.00003 -0.00007 -0.00003 2.10170 A59 2.10434 -0.00006 -0.00005 -0.00028 -0.00033 2.10401 A60 2.07708 0.00004 0.00002 0.00035 0.00037 2.07745 A61 2.09678 -0.00004 0.00016 -0.00024 -0.00008 2.09670 A62 2.09705 0.00013 -0.00028 0.00068 0.00041 2.09746 A63 2.08929 -0.00008 0.00010 -0.00043 -0.00033 2.08896 A64 2.09565 -0.00001 -0.00003 -0.00001 -0.00004 2.09561 A65 2.08887 0.00000 0.00004 0.00000 0.00004 2.08891 A66 2.09867 0.00001 -0.00001 0.00001 -0.00001 2.09866 A67 2.10141 0.00002 -0.00011 0.00006 -0.00005 2.10137 A68 2.08131 -0.00003 0.00014 -0.00021 -0.00007 2.08124 A69 2.10033 0.00001 -0.00003 0.00013 0.00010 2.10043 A70 2.09037 0.00002 0.00001 0.00007 0.00008 2.09045 A71 2.09569 -0.00001 0.00001 -0.00003 -0.00002 2.09567 A72 2.09709 -0.00001 -0.00001 -0.00005 -0.00006 2.09704 A73 2.08819 -0.00158 0.00877 -0.00277 0.00601 2.09420 A74 2.10816 0.00131 -0.00714 0.00290 -0.00421 2.10395 A75 2.07986 0.00029 -0.00008 -0.00005 -0.00012 2.07974 A76 2.10297 -0.00005 -0.00027 0.00028 0.00000 2.10297 A77 2.10171 -0.00037 0.00117 -0.00066 0.00051 2.10222 A78 2.07836 0.00043 -0.00086 0.00039 -0.00047 2.07789 A79 2.09729 -0.00021 0.00004 -0.00015 -0.00011 2.09718 A80 2.09184 -0.00003 -0.00099 0.00038 -0.00062 2.09122 A81 2.09400 0.00024 0.00093 -0.00025 0.00068 2.09468 A82 2.09491 -0.00012 0.00034 -0.00021 0.00013 2.09503 A83 2.09041 0.00005 -0.00032 -0.00009 -0.00041 2.09000 A84 2.09786 0.00007 -0.00002 0.00030 0.00029 2.09815 A85 2.10076 0.00000 0.00013 0.00017 0.00030 2.10105 A86 2.08595 0.00002 -0.00017 -0.00014 -0.00031 2.08564 A87 2.09643 -0.00003 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-0.00104 0.00002 0.00010 0.00082 0.00092 -0.00012 D178 -3.13381 -0.00003 0.00025 -0.00056 -0.00031 -3.13412 D179 3.12668 0.00007 -0.00019 0.00200 0.00181 3.12849 D180 -0.00609 0.00002 -0.00004 0.00061 0.00057 -0.00551 D181 -3.09785 -0.00014 -0.00225 -0.00075 -0.00301 -3.10086 D182 0.02300 -0.00006 -0.00070 -0.00129 -0.00200 0.02100 D183 0.02093 0.00005 -0.00210 0.00374 0.00164 0.02257 D184 -3.14142 0.00013 -0.00056 0.00321 0.00265 -3.13876 D185 3.10370 0.00015 0.00066 0.00300 0.00365 3.10735 D186 -0.02637 0.00010 0.00104 0.00091 0.00194 -0.02443 D187 -0.01638 -0.00004 0.00051 -0.00118 -0.00067 -0.01705 D188 3.13673 -0.00008 0.00089 -0.00327 -0.00238 3.13435 D189 -0.00755 -0.00001 0.00240 -0.00375 -0.00136 -0.00891 D190 3.13329 -0.00000 0.00148 -0.00218 -0.00070 3.13259 D191 -3.12869 -0.00009 0.00087 -0.00320 -0.00234 -3.13103 D192 0.01215 -0.00008 -0.00005 -0.00163 -0.00168 0.01047 D193 -0.00164 -0.00002 0.00081 -0.00140 -0.00059 -0.00222 D194 -3.13684 0.00000 0.00075 -0.00145 -0.00070 -3.13754 D195 3.12854 0.00003 0.00043 0.00067 0.00110 3.12964 D196 -0.00666 0.00005 0.00037 0.00062 0.00099 -0.00568 D197 -0.01072 -0.00005 -0.00103 0.00112 0.00008 -0.01063 D198 3.13816 0.00000 -0.00206 0.00306 0.00099 3.13915 D199 3.13163 -0.00005 -0.00011 -0.00046 -0.00057 3.13105 D200 -0.00268 -0.00001 -0.00114 0.00148 0.00034 -0.00235 D201 0.01526 0.00006 -0.00055 0.00143 0.00088 0.01614 D202 -3.13362 0.00001 0.00048 -0.00051 -0.00003 -3.13365 D203 -3.13274 0.00004 -0.00049 0.00148 0.00099 -3.13175 D204 0.00156 -0.00001 0.00054 -0.00046 0.00008 0.00164 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.359153 0.001800 NO RMS Displacement 0.052738 0.001200 NO Predicted change in Energy=-8.215084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.491507 -0.194280 -1.132602 2 6 0 -0.815747 -0.287526 -2.868431 3 1 0 -0.656177 -1.352297 -3.066544 4 1 0 -1.614616 0.037506 -3.541751 5 6 0 0.487147 0.481102 -3.143927 6 1 0 0.574630 0.622624 -4.227164 7 1 0 0.451958 1.486751 -2.706756 8 6 0 1.738021 -0.260380 -2.647480 9 1 0 2.632584 0.109832 -3.155890 10 1 0 1.651459 -1.324766 -2.885347 11 15 0 1.991852 -0.067721 -0.813987 12 46 0 0.037391 0.026010 0.548006 13 6 0 -2.388778 -1.783214 -1.024269 14 6 0 -3.649895 -1.976542 -1.602630 15 6 0 -1.739773 -2.861486 -0.405453 16 6 0 -4.255461 -3.232206 -1.554795 17 1 0 -4.162735 -1.144963 -2.074675 18 6 0 -2.344709 -4.116690 -0.365972 19 1 0 -0.770344 -2.701972 0.059994 20 6 0 -3.604502 -4.302464 -0.938334 21 1 0 -5.236625 -3.374348 -1.997707 22 1 0 -1.838616 -4.943703 0.122526 23 1 0 -4.080429 -5.277652 -0.899821 24 6 0 -2.777036 1.097879 -1.237382 25 6 0 -2.638165 2.173281 -2.126498 26 6 0 -3.870701 1.073504 -0.357747 27 6 0 -3.583595 3.198580 -2.147850 28 1 0 -1.790994 2.224222 -2.802253 29 6 0 -4.816323 2.095686 -0.389322 30 1 0 -3.977274 0.265595 0.356646 31 6 0 -4.676883 3.159483 -1.282002 32 1 0 -3.464647 4.025355 -2.841573 33 1 0 -5.654064 2.064514 0.299976 34 1 0 -5.412658 3.957819 -1.298271 35 6 0 3.195056 -1.377667 -0.405957 36 6 0 2.981457 -2.689590 -0.853012 37 6 0 4.264426 -1.117511 0.462209 38 6 0 3.840185 -3.717028 -0.466545 39 1 0 2.135982 -2.921844 -1.494355 40 6 0 5.121106 -2.147979 0.846708 41 1 0 4.415350 -0.116035 0.845672 42 6 0 4.915731 -3.446985 0.381223 43 1 0 3.666757 -4.727504 -0.824449 44 1 0 5.945503 -1.934578 1.520193 45 1 0 5.584122 -4.247148 0.684373 46 6 0 2.928596 1.502417 -0.751614 47 6 0 4.148451 1.648103 -1.430633 48 6 0 2.396801 2.592138 -0.051901 49 6 0 4.821488 2.867415 -1.413658 50 1 0 4.580762 0.801835 -1.957188 51 6 0 3.069360 3.815252 -0.042973 52 1 0 1.475224 2.465917 0.505329 53 6 0 4.279321 3.954267 -0.722044 54 1 0 5.768497 2.970209 -1.935039 55 1 0 2.651265 4.653738 0.505415 56 1 0 4.804925 4.904480 -0.708443 57 6 0 -1.580593 0.272261 1.773654 58 6 0 -2.346154 -0.792832 2.258609 59 6 0 -1.946670 1.577721 2.123523 60 6 0 -3.472118 -0.556663 3.055456 61 1 0 -2.085432 -1.815224 2.006680 62 6 0 -3.065722 1.815835 2.923806 63 1 0 -1.363169 2.420618 1.764341 64 6 0 -3.839335 0.748712 3.385397 65 1 0 -4.060597 -1.396448 3.416878 66 1 0 -3.336130 2.836655 3.181620 67 1 0 -4.714713 0.932310 4.002111 68 35 0 1.543003 0.194024 2.550145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137387 0.0693805 0.0635324 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5581.0577559923 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5580.8368038168 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24982 LenP2D= 76182. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999991 -0.000504 0.001456 -0.003956 Ang= -0.49 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36214669 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24982 LenP2D= 76182. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000154834 0.000125864 0.000136214 2 6 0.000102755 -0.000094303 0.000098783 3 1 0.000070372 -0.000030052 -0.000010921 4 1 -0.000021798 0.000018692 -0.000039778 5 6 -0.000006629 0.000195830 -0.000098680 6 1 0.000027549 -0.000012617 -0.000017368 7 1 0.000009986 -0.000056578 0.000045752 8 6 0.000071207 -0.000019611 0.000266899 9 1 0.000122630 0.000004710 0.000016330 10 1 -0.000173750 -0.000175580 -0.000028076 11 15 0.000000541 -0.000208661 -0.000053838 12 46 0.000135778 0.000770053 0.000067142 13 6 0.000104268 0.000008677 0.000091008 14 6 -0.000092927 0.000028801 -0.000088849 15 6 0.000013196 -0.000016660 0.000091005 16 6 -0.000052956 -0.000089230 0.000003193 17 1 -0.000018636 0.000005683 0.000026625 18 6 -0.000123128 0.000037786 -0.000000824 19 1 0.000004968 -0.000014837 -0.000029901 20 6 0.000100700 0.000066693 0.000021508 21 1 0.000011594 0.000020276 -0.000014688 22 1 0.000015163 0.000003642 -0.000007024 23 1 0.000013324 0.000000959 -0.000016584 24 6 0.000049880 -0.000075422 -0.000062624 25 6 0.000045272 0.000011625 0.000035391 26 6 0.000085725 -0.000134197 0.000113366 27 6 0.000012571 0.000014312 0.000012674 28 1 0.000000372 -0.000001375 0.000020435 29 6 -0.000077169 0.000027292 -0.000071720 30 1 0.000009609 0.000174300 0.000003698 31 6 -0.000015100 -0.000020702 -0.000030836 32 1 -0.000017802 -0.000003007 -0.000019212 33 1 0.000022076 0.000003976 0.000019187 34 1 0.000009401 0.000010135 0.000023502 35 6 -0.000279860 -0.000121386 -0.000266774 36 6 0.000184470 -0.000047039 0.000141818 37 6 -0.000003005 -0.000151749 0.000065696 38 6 0.000014513 0.000023206 0.000023777 39 1 0.000034838 0.000128866 -0.000033408 40 6 -0.000008000 -0.000013019 -0.000012818 41 1 0.000052101 0.000116868 -0.000053237 42 6 0.000004896 0.000044504 -0.000000855 43 1 0.000005053 -0.000015878 -0.000005091 44 1 -0.000003776 -0.000006200 0.000026444 45 1 0.000003516 -0.000008381 0.000002002 46 6 -0.000061885 -0.000118957 0.000286743 47 6 0.000043828 -0.000006502 -0.000057923 48 6 0.000072361 0.000056542 -0.000179974 49 6 -0.000040445 -0.000036766 -0.000034725 50 1 -0.000086042 0.000068299 -0.000081043 51 6 0.000006015 -0.000040962 0.000011162 52 1 -0.000079512 0.000023830 -0.000041584 53 6 -0.000024466 0.000022550 0.000015016 54 1 0.000003290 -0.000003133 0.000015970 55 1 -0.000004459 0.000007604 0.000003587 56 1 0.000005736 0.000011758 0.000003602 57 6 0.000006355 -0.000492500 -0.000147990 58 6 -0.000100604 0.000189805 0.000083399 59 6 -0.000124936 -0.000118673 0.000033069 60 6 0.000010781 -0.000067198 -0.000140133 61 1 0.000026890 0.000036216 -0.000168201 62 6 -0.000040399 -0.000090004 -0.000046197 63 1 -0.000000266 -0.000043931 0.000035285 64 6 -0.000016318 0.000041496 0.000079749 65 1 0.000006576 0.000012617 -0.000021595 66 1 0.000029681 0.000007375 -0.000010823 67 1 0.000000024 0.000025251 0.000002394 68 35 0.000078838 -0.000010980 -0.000029130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770053 RMS 0.000100676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505408 RMS 0.000072994 Search for a local minimum. Step number 66 out of a maximum of 408 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 62 63 64 65 66 DE= -5.11D-05 DEPred=-8.22D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.3784D-01 7.3700D-01 Trust test= 6.22D-01 RLast= 2.46D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 ITU= -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00092 0.00150 0.00202 0.00273 Eigenvalues --- 0.00493 0.00665 0.00764 0.01172 0.01329 Eigenvalues --- 0.01515 0.01599 0.01673 0.01741 0.01813 Eigenvalues --- 0.01934 0.01948 0.02030 0.02042 0.02060 Eigenvalues --- 0.02069 0.02080 0.02085 0.02092 0.02104 Eigenvalues --- 0.02107 0.02116 0.02121 0.02124 0.02126 Eigenvalues --- 0.02133 0.02134 0.02136 0.02140 0.02141 Eigenvalues --- 0.02143 0.02143 0.02146 0.02147 0.02153 Eigenvalues --- 0.02156 0.02158 0.02162 0.02167 0.02171 Eigenvalues --- 0.02182 0.02187 0.02192 0.02202 0.02224 Eigenvalues --- 0.02278 0.02331 0.02379 0.02427 0.02655 Eigenvalues --- 0.02933 0.03059 0.03608 0.04212 0.04471 Eigenvalues --- 0.04636 0.04818 0.05850 0.06083 0.06400 Eigenvalues --- 0.07078 0.08112 0.08294 0.08555 0.08727 Eigenvalues --- 0.08916 0.09278 0.10315 0.10498 0.11127 Eigenvalues --- 0.12459 0.12904 0.13569 0.14088 0.14958 Eigenvalues --- 0.15761 0.15813 0.15891 0.15958 0.15968 Eigenvalues --- 0.15983 0.15991 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16016 0.16021 0.16036 0.16057 0.16069 Eigenvalues --- 0.16124 0.16213 0.16300 0.16336 0.16610 Eigenvalues --- 0.16843 0.17428 0.17978 0.20329 0.21283 Eigenvalues --- 0.21774 0.21909 0.21976 0.21994 0.22009 Eigenvalues --- 0.22020 0.22024 0.22066 0.22074 0.22177 Eigenvalues --- 0.22240 0.22707 0.23016 0.23341 0.23524 Eigenvalues --- 0.23671 0.23849 0.24244 0.24524 0.24806 Eigenvalues --- 0.25686 0.26043 0.27118 0.28173 0.29106 Eigenvalues --- 0.33517 0.33962 0.34058 0.34133 0.34221 Eigenvalues --- 0.34262 0.34563 0.34769 0.35002 0.35040 Eigenvalues --- 0.35070 0.35096 0.35119 0.35141 0.35187 Eigenvalues --- 0.35239 0.35259 0.35266 0.35268 0.35283 Eigenvalues --- 0.35295 0.35434 0.35470 0.35481 0.35504 Eigenvalues --- 0.35553 0.35871 0.35967 0.36269 0.36425 Eigenvalues --- 0.36533 0.38587 0.40816 0.41408 0.41459 Eigenvalues --- 0.41794 0.41840 0.41905 0.41962 0.42075 Eigenvalues --- 0.42522 0.43033 0.44359 0.44908 0.45204 Eigenvalues --- 0.45283 0.45480 0.45504 0.45726 0.45750 Eigenvalues --- 0.45970 0.46110 0.46190 0.46256 0.46336 Eigenvalues --- 0.46394 0.46543 0.46634 0.46652 0.46786 Eigenvalues --- 0.47043 0.51942 1.81163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 RFO step: Lambda=-3.33487041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21536 0.20171 0.48289 -0.37100 -0.40003 RFO-DIIS coefs: 0.18406 -0.31299 Iteration 1 RMS(Cart)= 0.07605453 RMS(Int)= 0.00126518 Iteration 2 RMS(Cart)= 0.00201415 RMS(Int)= 0.00017512 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00017510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52445 -0.00010 -0.00031 -0.00041 -0.00083 3.52362 R2 4.31359 0.00031 -0.00127 0.00155 0.00058 4.31417 R3 3.45440 -0.00002 0.00012 0.00116 0.00128 3.45567 R4 3.45010 0.00006 0.00031 -0.00039 -0.00008 3.45002 R5 2.06875 0.00001 0.00000 0.00008 0.00008 2.06884 R6 2.06767 -0.00002 -0.00012 0.00002 -0.00010 2.06757 R7 2.90565 -0.00002 0.00040 0.00001 0.00018 2.90583 R8 2.07103 -0.00002 0.00003 -0.00012 -0.00009 2.07094 R9 2.07327 -0.00007 0.00053 -0.00055 -0.00002 2.07324 R10 2.90363 0.00006 -0.00069 0.00086 -0.00030 2.90333 R11 2.06645 -0.00010 -0.00010 -0.00039 -0.00050 2.06595 R12 2.06749 0.00007 -0.00013 0.00037 0.00024 2.06773 R13 3.51674 0.00015 0.00054 0.00146 0.00192 3.51866 R14 4.50521 0.00003 -0.00313 -0.00061 -0.00343 4.50179 R15 3.44850 -0.00001 -0.00041 -0.00072 -0.00112 3.44738 R16 3.45707 0.00014 -0.00091 0.00086 -0.00005 3.45702 R17 3.86389 0.00011 -0.00202 0.00153 -0.00049 3.86340 R18 4.74455 -0.00002 0.00106 0.00137 0.00244 4.74699 R19 2.64716 -0.00013 -0.00022 -0.00005 -0.00027 2.64689 R20 2.65021 0.00001 0.00046 -0.00015 0.00032 2.65053 R21 2.63594 -0.00000 0.00010 0.00015 0.00025 2.63619 R22 2.05047 -0.00001 -0.00003 -0.00006 -0.00010 2.05037 R23 2.63415 -0.00005 -0.00010 -0.00024 -0.00033 2.63381 R24 2.05440 0.00001 0.00007 -0.00007 0.00000 2.05440 R25 2.63833 -0.00007 -0.00011 -0.00019 -0.00030 2.63803 R26 2.05195 0.00001 0.00000 0.00002 0.00002 2.05197 R27 2.63831 0.00007 0.00006 0.00017 0.00023 2.63854 R28 2.05165 -0.00001 0.00001 -0.00001 0.00000 2.05165 R29 2.05188 -0.00000 -0.00000 0.00002 0.00001 2.05190 R30 2.64987 0.00002 0.00015 0.00004 0.00019 2.65005 R31 2.65266 0.00001 0.00013 0.00013 0.00026 2.65292 R32 2.63583 -0.00000 -0.00007 0.00007 -0.00000 2.63583 R33 2.05010 0.00001 0.00006 0.00010 0.00016 2.05027 R34 2.63212 0.00001 0.00002 0.00013 0.00015 2.63227 R35 2.04792 -0.00017 0.00022 0.00000 0.00023 2.04815 R36 2.63649 -0.00002 0.00004 -0.00000 0.00004 2.63653 R37 2.05186 -0.00000 -0.00001 -0.00001 -0.00002 2.05184 R38 2.63750 -0.00002 -0.00010 -0.00003 -0.00014 2.63736 R39 2.05095 0.00001 0.00000 -0.00002 -0.00001 2.05094 R40 2.05187 0.00000 -0.00002 0.00001 -0.00000 2.05187 R41 2.65008 0.00001 0.00044 -0.00007 0.00037 2.65046 R42 2.64895 -0.00009 -0.00142 -0.00045 -0.00187 2.64708 R43 2.63371 -0.00004 -0.00058 -0.00017 -0.00075 2.63296 R44 2.05285 0.00003 0.00095 -0.00010 0.00085 2.05370 R45 2.63453 0.00001 0.00059 0.00017 0.00075 2.63528 R46 2.04647 0.00010 -0.00030 0.00058 0.00028 2.04675 R47 2.63780 0.00005 0.00048 0.00022 0.00070 2.63850 R48 2.05210 0.00000 -0.00004 0.00003 -0.00001 2.05209 R49 2.63634 0.00005 -0.00047 0.00011 -0.00036 2.63597 R50 2.05168 -0.00001 0.00006 -0.00002 0.00004 2.05172 R51 2.05182 0.00000 -0.00005 0.00002 -0.00004 2.05178 R52 2.65258 0.00006 0.00038 0.00045 0.00083 2.65341 R53 2.64555 0.00025 -0.00076 0.00070 -0.00006 2.64548 R54 2.63208 0.00003 -0.00026 0.00016 -0.00010 2.63198 R55 2.05305 -0.00007 0.00024 -0.00030 -0.00005 2.05299 R56 2.63779 -0.00002 0.00030 -0.00002 0.00028 2.63807 R57 2.04906 -0.00006 -0.00028 -0.00009 -0.00037 2.04869 R58 2.64124 -0.00003 0.00025 -0.00026 -0.00001 2.64123 R59 2.05210 -0.00000 0.00001 -0.00002 -0.00000 2.05210 R60 2.63511 -0.00003 -0.00009 -0.00010 -0.00019 2.63492 R61 2.05154 0.00000 -0.00004 0.00001 -0.00002 2.05152 R62 2.05220 0.00001 0.00000 0.00002 0.00002 2.05222 R63 2.64270 -0.00013 0.00032 0.00002 0.00034 2.64304 R64 2.64605 -0.00015 -0.00007 0.00031 0.00023 2.64629 R65 2.64463 0.00008 -0.00018 -0.00011 -0.00029 2.64434 R66 2.04992 -0.00015 0.00049 -0.00045 0.00004 2.04996 R67 2.63847 0.00000 0.00007 -0.00004 0.00003 2.63850 R68 2.05273 -0.00004 0.00011 -0.00019 -0.00008 2.05265 R69 2.63731 -0.00008 0.00019 -0.00010 0.00010 2.63741 R70 2.05466 -0.00001 0.00000 -0.00001 -0.00000 2.05465 R71 2.63906 -0.00009 0.00015 -0.00021 -0.00006 2.63900 R72 2.05421 0.00001 -0.00003 0.00002 -0.00001 2.05420 R73 2.05306 -0.00000 -0.00001 -0.00002 -0.00003 2.05303 A1 2.03463 0.00012 -0.00374 0.00134 -0.00201 2.03262 A2 1.76150 -0.00017 0.00244 -0.00235 0.00011 1.76160 A3 1.81017 -0.00006 -0.00028 0.00083 0.00023 1.81040 A4 1.94875 0.00005 -0.00504 0.00138 -0.00384 1.94491 A5 2.03260 0.00004 0.00622 -0.00066 0.00553 2.03813 A6 1.84729 -0.00002 0.00040 -0.00097 -0.00046 1.84682 A7 1.84405 -0.00005 0.00117 -0.00039 0.00084 1.84489 A8 1.86852 0.00001 0.00104 0.00007 0.00123 1.86975 A9 2.03620 -0.00001 -0.00282 -0.00048 -0.00359 2.03261 A10 1.85875 0.00000 -0.00029 0.00006 -0.00027 1.85847 A11 1.90738 0.00006 -0.00045 0.00114 0.00086 1.90824 A12 1.93897 -0.00002 0.00153 -0.00037 0.00114 1.94011 A13 1.88524 -0.00002 0.00136 -0.00018 0.00131 1.88655 A14 1.93867 0.00002 -0.00105 -0.00064 -0.00160 1.93707 A15 1.97219 -0.00003 -0.00252 0.00099 -0.00191 1.97028 A16 1.85255 0.00000 0.00112 0.00001 0.00107 1.85363 A17 1.89303 0.00004 0.00085 0.00053 0.00151 1.89454 A18 1.91739 -0.00000 0.00054 -0.00072 -0.00009 1.91730 A19 1.93091 -0.00006 0.00095 -0.00115 -0.00015 1.93076 A20 1.91221 0.00017 -0.00031 0.00306 0.00272 1.91493 A21 1.95995 -0.00002 0.00080 -0.00086 -0.00010 1.95984 A22 1.86817 -0.00003 -0.00055 -0.00077 -0.00132 1.86684 A23 1.88750 0.00007 -0.00047 0.00059 0.00016 1.88766 A24 1.90256 -0.00013 -0.00050 -0.00091 -0.00142 1.90114 A25 2.04329 0.00010 -0.00066 0.00040 -0.00023 2.04306 A26 1.80895 -0.00015 -0.00208 -0.00099 -0.00357 1.80538 A27 1.76429 0.00016 0.00092 0.00301 0.00385 1.76814 A28 2.02752 -0.00003 -0.01584 -0.00395 -0.02002 2.00751 A29 1.94610 -0.00013 0.01509 0.00158 0.01662 1.96272 A30 1.84508 0.00007 0.00469 0.00076 0.00574 1.85082 A31 1.69581 -0.00016 0.00239 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D34 1.38359 0.00001 0.01273 -0.00064 0.01207 1.39566 D35 -2.87465 0.00001 0.01430 -0.00108 0.01325 -2.86140 D36 -0.71058 -0.00000 0.01230 -0.00179 0.01047 -0.70010 D37 -0.66234 -0.00001 0.01246 -0.00119 0.01120 -0.65115 D38 1.36260 -0.00001 0.01403 -0.00164 0.01238 1.37498 D39 -2.75651 -0.00003 0.01203 -0.00234 0.00960 -2.74691 D40 2.78758 -0.00001 0.00031 -0.00028 0.00007 2.78765 D41 0.73195 -0.00005 0.00061 -0.00051 0.00012 0.73207 D42 -1.38488 0.00002 0.00092 -0.00092 0.00010 -1.38478 D43 0.69788 0.00000 -0.00040 -0.00102 -0.00140 0.69648 D44 -1.35775 -0.00003 -0.00011 -0.00126 -0.00136 -1.35911 D45 2.80860 0.00003 0.00021 -0.00167 -0.00138 2.80723 D46 -1.31990 -0.00002 -0.00250 -0.00094 -0.00348 -1.32339 D47 2.90765 -0.00005 -0.00221 -0.00118 -0.00344 2.90421 D48 0.79082 0.00001 -0.00190 -0.00158 -0.00346 0.78736 D49 0.61174 0.00005 -0.02261 0.00323 -0.01941 0.59234 D50 2.86891 -0.00004 -0.04641 -0.00263 -0.04922 2.81970 D51 -1.50548 0.00005 -0.04169 -0.00112 -0.04287 -1.54835 D52 2.74726 0.00001 -0.02124 0.00162 -0.01956 2.72771 D53 -1.27875 -0.00008 -0.04503 -0.00423 -0.04937 -1.32812 D54 0.63004 0.00001 -0.04031 -0.00272 -0.04302 0.58702 D55 -1.51061 -0.00006 -0.02241 0.00055 -0.02180 -1.53241 D56 0.74656 -0.00014 -0.04620 -0.00530 -0.05161 0.69496 D57 2.65535 -0.00006 -0.04148 -0.00380 -0.04526 2.61009 D58 0.00607 -0.00006 0.02653 -0.00376 0.02298 0.02905 D59 -2.11802 -0.00015 -0.03608 -0.00733 -0.04357 -2.16160 D60 3.11358 -0.00007 0.01420 -0.00463 0.00896 3.12254 D61 -2.14271 0.00008 0.04537 0.00099 0.04652 -2.09619 D62 2.01638 -0.00001 -0.01725 -0.00258 -0.02003 1.99635 D63 0.96479 0.00007 0.03304 0.00012 0.03250 0.99730 D64 2.02520 0.00011 0.03857 0.00167 0.04068 2.06589 D65 -0.09889 0.00002 -0.02404 -0.00190 -0.02587 -0.12476 D66 -1.15048 0.00010 0.02625 0.00080 0.02666 -1.12381 D67 -0.85925 0.00008 -0.06640 0.00461 -0.06201 -0.92127 D68 2.39371 0.00006 -0.05915 0.00364 -0.05573 2.33797 D69 1.40747 0.00007 -0.08102 0.00144 -0.07934 1.32813 D70 -1.62276 0.00006 -0.07377 0.00046 -0.07306 -1.69582 D71 -2.70746 -0.00006 -0.06823 0.00143 -0.06682 -2.77428 D72 0.54550 -0.00008 -0.06098 0.00046 -0.06054 0.48496 D73 -1.00965 0.00005 0.03123 0.00070 0.03223 -0.97741 D74 2.09345 0.00009 0.03091 0.00340 0.03461 2.12806 D75 3.08934 -0.00009 0.02382 -0.00246 0.02124 3.11058 D76 -0.09075 -0.00006 0.02349 0.00024 0.02362 -0.06713 D77 0.87095 -0.00003 0.03072 0.00093 0.03148 0.90243 D78 -2.30914 0.00001 0.03040 0.00363 0.03385 -2.27529 D79 1.39888 -0.00001 0.00649 -0.00427 0.00183 1.40072 D80 -1.72467 -0.00010 0.00662 -0.00640 -0.00017 -1.72484 D81 -2.75241 0.00007 0.06815 -0.00081 0.06731 -2.68510 D82 0.40722 -0.00001 0.06828 -0.00294 0.06531 0.47253 D83 -1.70169 0.00001 0.01750 -0.00326 0.01465 -1.68703 D84 1.45795 -0.00008 0.01763 -0.00539 0.01265 1.47060 D85 3.07771 -0.00001 0.00101 -0.00087 0.00013 3.07784 D86 -0.08046 -0.00000 0.00102 -0.00044 0.00057 -0.07989 D87 0.00608 0.00001 0.00018 0.00098 0.00116 0.00724 D88 3.13109 0.00002 0.00019 0.00141 0.00160 3.13269 D89 -3.07479 0.00003 -0.00102 0.00134 0.00032 -3.07447 D90 0.08856 0.00004 -0.00017 0.00138 0.00121 0.08977 D91 0.00007 -0.00000 -0.00016 -0.00047 -0.00064 -0.00057 D92 -3.11976 0.00000 0.00068 -0.00043 0.00026 -3.11951 D93 -0.00693 -0.00001 -0.00029 -0.00053 -0.00082 -0.00775 D94 3.13297 -0.00001 0.00001 -0.00065 -0.00064 3.13233 D95 -3.13194 -0.00002 -0.00029 -0.00096 -0.00126 -3.13320 D96 0.00796 -0.00002 0.00001 -0.00109 -0.00108 0.00688 D97 -0.00538 -0.00001 0.00025 -0.00048 -0.00023 -0.00561 D98 -3.13264 0.00001 0.00001 0.00051 0.00052 -3.13212 D99 3.11418 -0.00002 -0.00061 -0.00052 -0.00112 3.11306 D100 -0.01307 0.00000 -0.00085 0.00047 -0.00038 -0.01345 D101 0.00160 -0.00000 0.00038 -0.00042 -0.00005 0.00156 D102 3.13776 -0.00000 0.00051 -0.00059 -0.00008 3.13768 D103 -3.13830 -0.00001 0.00008 -0.00030 -0.00022 -3.13852 D104 -0.00214 -0.00001 0.00021 -0.00047 -0.00026 -0.00240 D105 0.00455 0.00002 -0.00036 0.00093 0.00057 0.00512 D106 -3.13160 0.00002 -0.00049 0.00109 0.00060 -3.13100 D107 3.13174 -0.00000 -0.00011 -0.00006 -0.00018 3.13156 D108 -0.00442 -0.00000 -0.00024 0.00010 -0.00014 -0.00456 D109 -3.07595 -0.00000 -0.00072 -0.00150 -0.00223 -3.07817 D110 0.05769 -0.00001 -0.00001 -0.00229 -0.00231 0.05538 D111 -0.01313 0.00004 -0.00040 -0.00041 -0.00081 -0.01394 D112 3.12050 0.00003 0.00031 -0.00121 -0.00089 3.11961 D113 3.08357 -0.00002 0.00131 0.00091 0.00222 3.08579 D114 -0.04575 0.00000 0.00025 0.00144 0.00169 -0.04406 D115 0.02027 -0.00004 0.00095 -0.00021 0.00074 0.02101 D116 -3.10905 -0.00003 -0.00011 0.00032 0.00021 -3.10884 D117 -0.00045 -0.00001 -0.00023 0.00038 0.00016 -0.00029 D118 -3.14099 -0.00002 0.00017 -0.00030 -0.00013 -3.14113 D119 -3.13421 -0.00000 -0.00093 0.00117 0.00024 -3.13397 D120 0.00844 -0.00001 -0.00054 0.00048 -0.00006 0.00838 D121 -0.01393 0.00002 -0.00089 0.00087 -0.00002 -0.01395 D122 -3.13731 -0.00000 -0.00007 -0.00021 -0.00028 -3.13759 D123 3.11545 0.00001 0.00017 0.00034 0.00051 3.11596 D124 -0.00793 -0.00002 0.00099 -0.00073 0.00026 -0.00767 D125 0.00702 -0.00001 0.00030 0.00027 0.00057 0.00759 D126 3.14112 0.00002 -0.00011 0.00052 0.00040 3.14153 D127 -3.13564 -0.00000 -0.00010 0.00096 0.00086 -3.13477 D128 -0.00153 0.00002 -0.00051 0.00121 0.00070 -0.00083 D129 0.00017 -0.00000 0.00026 -0.00089 -0.00064 -0.00046 D130 -3.13393 -0.00002 0.00067 -0.00114 -0.00047 -3.13440 D131 3.12335 0.00003 -0.00057 0.00019 -0.00038 3.12297 D132 -0.01075 0.00001 -0.00016 -0.00006 -0.00022 -0.01096 D133 -3.05933 -0.00004 0.00446 -0.00223 0.00217 -3.05716 D134 0.06721 -0.00001 0.00077 0.00023 0.00095 0.06817 D135 -0.02757 -0.00001 -0.00222 -0.00120 -0.00342 -0.03099 D136 3.09898 0.00002 -0.00592 0.00125 -0.00465 3.09434 D137 3.05844 -0.00000 -0.00565 0.00168 -0.00401 3.05443 D138 -0.06750 -0.00002 -0.00664 0.00256 -0.00412 -0.07162 D139 0.02730 0.00002 0.00205 0.00095 0.00300 0.03030 D140 -3.09864 0.00001 0.00105 0.00182 0.00289 -3.09575 D141 0.01003 -0.00000 0.00095 0.00068 0.00161 0.01164 D142 -3.13551 0.00000 -0.00024 0.00056 0.00031 -3.13520 D143 -3.11672 -0.00003 0.00459 -0.00172 0.00285 -3.11387 D144 0.02092 -0.00002 0.00340 -0.00184 0.00155 0.02247 D145 -0.00964 -0.00001 -0.00062 -0.00017 -0.00079 -0.01043 D146 -3.14078 -0.00002 0.00004 -0.00050 -0.00046 -3.14124 D147 3.11627 0.00000 0.00039 -0.00106 -0.00069 3.11558 D148 -0.01487 -0.00000 0.00105 -0.00139 -0.00035 -0.01522 D149 0.00798 0.00001 0.00051 0.00010 0.00062 0.00860 D150 3.13952 0.00001 -0.00050 -0.00046 -0.00095 3.13857 D151 -3.12964 0.00000 0.00171 0.00022 0.00192 -3.12772 D152 0.00190 -0.00000 0.00070 -0.00034 0.00036 0.00225 D153 -0.00818 -0.00000 -0.00068 -0.00035 -0.00103 -0.00921 D154 -3.13971 0.00000 0.00033 0.00020 0.00054 -3.13917 D155 3.12290 0.00000 -0.00135 -0.00002 -0.00137 3.12153 D156 -0.00863 0.00001 -0.00033 0.00054 0.00020 -0.00843 D157 3.09825 0.00002 0.00109 0.00003 0.00111 3.09936 D158 -0.06331 0.00000 0.00216 -0.00134 0.00082 -0.06249 D159 -0.00484 -0.00002 0.00140 -0.00268 -0.00128 -0.00612 D160 3.11679 -0.00003 0.00247 -0.00405 -0.00157 3.11522 D161 -3.09238 -0.00002 -0.00068 0.00008 -0.00059 -3.09297 D162 0.08118 -0.00001 0.00005 -0.00049 -0.00044 0.08075 D163 0.01140 0.00003 -0.00105 0.00278 0.00173 0.01313 D164 -3.09822 0.00004 -0.00032 0.00221 0.00189 -3.09633 D165 -0.00418 -0.00001 -0.00068 0.00049 -0.00019 -0.00437 D166 3.13346 0.00001 -0.00039 0.00090 0.00051 3.13397 D167 -3.12586 0.00001 -0.00176 0.00183 0.00007 -3.12579 D168 0.01177 0.00002 -0.00146 0.00224 0.00078 0.01255 D169 -0.00897 -0.00001 -0.00001 -0.00072 -0.00073 -0.00970 D170 -3.13765 -0.00001 -0.00006 -0.00112 -0.00118 -3.13883 D171 3.10024 -0.00002 -0.00076 -0.00013 -0.00089 3.09935 D172 -0.02844 -0.00002 -0.00082 -0.00052 -0.00134 -0.02978 D173 0.00668 0.00002 -0.00039 0.00160 0.00121 0.00789 D174 3.14069 0.00001 0.00017 0.00080 0.00097 -3.14152 D175 -3.13094 0.00001 -0.00069 0.00119 0.00051 -3.13044 D176 0.00307 0.00000 -0.00013 0.00040 0.00027 0.00333 D177 -0.00012 -0.00001 0.00073 -0.00149 -0.00075 -0.00087 D178 -3.13412 -0.00000 0.00018 -0.00069 -0.00051 -3.13463 D179 3.12849 -0.00002 0.00079 -0.00109 -0.00030 3.12819 D180 -0.00551 -0.00001 0.00023 -0.00029 -0.00006 -0.00557 D181 -3.10086 -0.00007 -0.00167 -0.00004 -0.00171 -3.10257 D182 0.02100 -0.00002 -0.00304 0.00133 -0.00171 0.01929 D183 0.02257 0.00001 -0.00179 0.00211 0.00032 0.02289 D184 -3.13876 0.00007 -0.00316 0.00348 0.00032 -3.13844 D185 3.10735 0.00006 0.00214 0.00002 0.00215 3.10950 D186 -0.02443 0.00006 0.00352 -0.00213 0.00138 -0.02306 D187 -0.01705 -0.00003 0.00227 -0.00202 0.00025 -0.01680 D188 3.13435 -0.00003 0.00366 -0.00417 -0.00052 3.13383 D189 -0.00891 0.00002 -0.00033 -0.00015 -0.00048 -0.00939 D190 3.13259 0.00001 -0.00005 -0.00045 -0.00050 3.13210 D191 -3.13103 -0.00003 0.00103 -0.00150 -0.00048 -3.13151 D192 0.01047 -0.00004 0.00131 -0.00180 -0.00049 0.00998 D193 -0.00222 0.00000 -0.00064 -0.00003 -0.00066 -0.00289 D194 -3.13754 0.00002 -0.00071 0.00006 -0.00064 -3.13819 D195 3.12964 0.00001 -0.00201 0.00211 0.00010 3.12974 D196 -0.00568 0.00002 -0.00208 0.00220 0.00011 -0.00556 D197 -0.01063 -0.00005 0.00200 -0.00193 0.00007 -0.01056 D198 3.13915 -0.00002 0.00068 0.00030 0.00099 3.14014 D199 3.13105 -0.00003 0.00171 -0.00163 0.00009 3.13114 D200 -0.00235 -0.00001 0.00040 0.00061 0.00100 -0.00134 D201 0.01614 0.00003 -0.00152 0.00201 0.00050 0.01663 D202 -3.13365 0.00001 -0.00020 -0.00022 -0.00042 -3.13407 D203 -3.13175 0.00002 -0.00144 0.00192 0.00048 -3.13127 D204 0.00164 -0.00001 -0.00013 -0.00031 -0.00044 0.00121 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.487646 0.001800 NO RMS Displacement 0.076336 0.001200 NO Predicted change in Energy=-7.613396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.492291 -0.186581 -1.130677 2 6 0 -0.816949 -0.300177 -2.864983 3 1 0 -0.648987 -1.366345 -3.048343 4 1 0 -1.617612 0.009134 -3.543473 5 6 0 0.480417 0.475513 -3.147236 6 1 0 0.564615 0.614980 -4.230954 7 1 0 0.439491 1.481483 -2.711337 8 6 0 1.735436 -0.257988 -2.649888 9 1 0 2.627100 0.114291 -3.161304 10 1 0 1.656120 -1.324333 -2.882013 11 15 0 1.991388 -0.056353 -0.816626 12 46 0 0.039084 0.074727 0.542202 13 6 0 -2.365737 -1.787260 -0.993085 14 6 0 -3.625503 -2.009186 -1.563720 15 6 0 -1.697923 -2.845641 -0.359733 16 6 0 -4.211781 -3.273026 -1.492699 17 1 0 -4.152052 -1.193512 -2.048144 18 6 0 -2.283229 -4.109015 -0.297650 19 1 0 -0.729634 -2.663896 0.099901 20 6 0 -3.542459 -4.323035 -0.861619 21 1 0 -5.192371 -3.437076 -1.929290 22 1 0 -1.762976 -4.920241 0.202313 23 1 0 -4.003323 -5.304562 -0.804969 24 6 0 -2.797805 1.083424 -1.256409 25 6 0 -2.680172 2.142624 -2.167913 26 6 0 -3.887888 1.058843 -0.372127 27 6 0 -3.643317 3.150764 -2.207094 28 1 0 -1.836010 2.194572 -2.847484 29 6 0 -4.851105 2.063852 -0.421580 30 1 0 -3.978733 0.264332 0.359443 31 6 0 -4.733150 3.110777 -1.336905 32 1 0 -3.540718 3.965108 -2.917905 33 1 0 -5.685862 2.032667 0.271319 34 1 0 -5.482849 3.895626 -1.367411 35 6 0 3.134378 -1.414570 -0.396143 36 6 0 2.812924 -2.726205 -0.774908 37 6 0 4.253536 -1.192552 0.416483 38 6 0 3.616901 -3.793311 -0.379693 39 1 0 1.924206 -2.924006 -1.368308 40 6 0 5.055655 -2.262984 0.810811 41 1 0 4.486450 -0.188760 0.750023 42 6 0 4.744397 -3.562559 0.410860 43 1 0 3.360467 -4.803529 -0.684520 44 1 0 5.920511 -2.079528 1.441018 45 1 0 5.370240 -4.393480 0.721915 46 6 0 2.986459 1.477675 -0.759980 47 6 0 4.195785 1.585184 -1.465345 48 6 0 2.512988 2.578142 -0.035686 49 6 0 4.914901 2.777876 -1.451174 50 1 0 4.584942 0.729908 -2.010615 51 6 0 3.231637 3.774952 -0.030150 52 1 0 1.601167 2.480006 0.542473 53 6 0 4.429737 3.876453 -0.736154 54 1 0 5.852940 2.851079 -1.993346 55 1 0 2.858344 4.622450 0.536389 56 1 0 4.990602 4.806338 -0.725313 57 6 0 -1.579564 0.331311 1.764418 58 6 0 -2.334521 -0.732022 2.269942 59 6 0 -1.956450 1.639522 2.092344 60 6 0 -3.460743 -0.492007 3.065008 61 1 0 -2.064754 -1.756194 2.035260 62 6 0 -3.075550 1.881378 2.891465 63 1 0 -1.380874 2.480870 1.717225 64 6 0 -3.838720 0.815671 3.373177 65 1 0 -4.041147 -1.330465 3.442216 66 1 0 -3.354332 2.903985 3.132727 67 1 0 -4.713873 1.002098 3.989333 68 35 0 1.552260 0.256829 2.539018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137356 0.0695293 0.0635127 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5582.2765642373 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5582.0555049365 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24998 LenP2D= 76196. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 0.007591 -0.000283 0.004425 Ang= 1.01 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36219504 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24998 LenP2D= 76196. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000157222 -0.000087440 0.000119081 2 6 0.000010586 -0.000018294 0.000156044 3 1 0.000058364 0.000023928 -0.000041404 4 1 -0.000020603 0.000021892 -0.000070433 5 6 0.000129227 0.000109262 0.000116094 6 1 0.000003987 -0.000005062 0.000006087 7 1 -0.000020707 0.000055895 0.000065684 8 6 0.000130531 0.000057462 0.000149557 9 1 0.000062869 0.000089025 0.000003339 10 1 -0.000130617 -0.000203254 -0.000147413 11 15 -0.000067644 -0.000029438 -0.000022426 12 46 0.000250363 0.000907744 0.000151336 13 6 -0.000005905 0.000015220 0.000124534 14 6 -0.000111815 -0.000013596 -0.000096390 15 6 -0.000074150 0.000075756 -0.000027020 16 6 -0.000026424 0.000039939 0.000009099 17 1 -0.000015834 0.000008039 -0.000016295 18 6 0.000027816 -0.000017912 0.000055969 19 1 -0.000019375 -0.000081778 -0.000032119 20 6 0.000020171 -0.000028184 0.000019048 21 1 0.000007923 0.000007116 -0.000006699 22 1 -0.000006925 0.000012497 -0.000007724 23 1 0.000031863 0.000025137 -0.000006849 24 6 0.000200759 -0.000065729 -0.000152374 25 6 0.000024810 -0.000077983 0.000026814 26 6 0.000147507 -0.000077623 0.000093667 27 6 0.000027242 0.000018219 -0.000024352 28 1 0.000014341 -0.000038008 0.000030926 29 6 -0.000104141 -0.000055658 -0.000044013 30 1 -0.000041322 0.000261371 0.000035554 31 6 -0.000068206 0.000037666 -0.000019222 32 1 -0.000015080 0.000002744 -0.000006272 33 1 0.000036131 0.000010627 0.000025301 34 1 0.000001261 0.000013953 0.000015341 35 6 -0.000146958 -0.000324999 -0.000530445 36 6 0.000164370 -0.000020231 0.000388578 37 6 -0.000056749 -0.000151117 0.000088996 38 6 -0.000065927 0.000073995 -0.000000889 39 1 -0.000014112 0.000114925 -0.000107379 40 6 -0.000037463 0.000034575 -0.000044874 41 1 0.000045419 0.000098930 -0.000001576 42 6 0.000064989 -0.000009884 -0.000010515 43 1 -0.000006089 -0.000037114 -0.000009885 44 1 -0.000002959 -0.000014815 0.000028882 45 1 0.000003075 -0.000013502 0.000007990 46 6 -0.000315364 -0.000161026 0.000446933 47 6 0.000157517 -0.000078635 -0.000113521 48 6 0.000149391 0.000317469 -0.000110386 49 6 0.000000321 0.000012091 -0.000078281 50 1 -0.000019604 0.000036477 -0.000041093 51 6 0.000011714 -0.000085547 0.000007201 52 1 -0.000157153 0.000089875 0.000021560 53 6 -0.000082897 0.000003294 -0.000005081 54 1 0.000005905 -0.000023774 0.000027181 55 1 0.000029884 -0.000010614 0.000004603 56 1 0.000002688 0.000015747 0.000011947 57 6 -0.000005217 -0.000707368 -0.000334736 58 6 -0.000200734 0.000304825 0.000129978 59 6 -0.000211874 -0.000247975 0.000189160 60 6 0.000084681 -0.000079766 -0.000178179 61 1 0.000017114 0.000035391 -0.000190673 62 6 0.000000971 -0.000058940 -0.000081194 63 1 0.000020333 0.000029827 0.000037071 64 6 -0.000056650 -0.000016390 0.000090206 65 1 -0.000000030 -0.000000098 -0.000030697 66 1 0.000027962 0.000024981 -0.000006076 67 1 0.000021045 0.000053735 0.000009017 68 35 0.000272621 -0.000197874 -0.000096291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907744 RMS 0.000137360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584507 RMS 0.000100369 Search for a local minimum. Step number 67 out of a maximum of 408 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 65 66 67 DE= -4.83D-05 DEPred=-7.61D-06 R= 6.35D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 4.0000D-01 1.0048D+00 Trust test= 6.35D+00 RLast= 3.35D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 ITU= 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 ITU= 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00076 0.00147 0.00209 0.00268 Eigenvalues --- 0.00559 0.00665 0.00767 0.01170 0.01330 Eigenvalues --- 0.01517 0.01597 0.01668 0.01747 0.01826 Eigenvalues --- 0.01937 0.01948 0.02041 0.02054 0.02066 Eigenvalues --- 0.02071 0.02080 0.02089 0.02098 0.02106 Eigenvalues --- 0.02108 0.02118 0.02121 0.02124 0.02131 Eigenvalues --- 0.02132 0.02135 0.02137 0.02140 0.02141 Eigenvalues --- 0.02143 0.02146 0.02147 0.02150 0.02152 Eigenvalues --- 0.02157 0.02159 0.02162 0.02170 0.02171 Eigenvalues --- 0.02186 0.02189 0.02199 0.02208 0.02225 Eigenvalues --- 0.02288 0.02332 0.02373 0.02442 0.02655 Eigenvalues --- 0.02941 0.03077 0.03624 0.04220 0.04479 Eigenvalues --- 0.04663 0.04810 0.05817 0.06090 0.06330 Eigenvalues --- 0.07090 0.08138 0.08165 0.08560 0.08647 Eigenvalues --- 0.08894 0.09277 0.10227 0.10575 0.10737 Eigenvalues --- 0.12428 0.12720 0.13528 0.14174 0.15043 Eigenvalues --- 0.15696 0.15790 0.15908 0.15958 0.15968 Eigenvalues --- 0.15981 0.15990 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16033 0.16044 0.16060 0.16075 Eigenvalues --- 0.16118 0.16196 0.16216 0.16331 0.16598 Eigenvalues --- 0.16841 0.17404 0.18334 0.20289 0.21265 Eigenvalues --- 0.21723 0.21920 0.21991 0.22003 0.22009 Eigenvalues --- 0.22016 0.22038 0.22069 0.22074 0.22132 Eigenvalues --- 0.22447 0.22689 0.23073 0.23340 0.23509 Eigenvalues --- 0.23646 0.23876 0.24263 0.24508 0.24810 Eigenvalues --- 0.25698 0.26122 0.26989 0.28092 0.29073 Eigenvalues --- 0.33505 0.33973 0.34085 0.34123 0.34225 Eigenvalues --- 0.34280 0.34561 0.34771 0.35003 0.35041 Eigenvalues --- 0.35073 0.35096 0.35119 0.35141 0.35188 Eigenvalues --- 0.35239 0.35259 0.35266 0.35268 0.35283 Eigenvalues --- 0.35296 0.35438 0.35471 0.35473 0.35499 Eigenvalues --- 0.35574 0.35877 0.35992 0.36266 0.36400 Eigenvalues --- 0.36524 0.38728 0.40819 0.41416 0.41458 Eigenvalues --- 0.41825 0.41870 0.41941 0.42003 0.42087 Eigenvalues --- 0.42522 0.42908 0.44356 0.44898 0.45205 Eigenvalues --- 0.45289 0.45461 0.45504 0.45728 0.45748 Eigenvalues --- 0.45958 0.46117 0.46169 0.46255 0.46343 Eigenvalues --- 0.46403 0.46481 0.46629 0.46692 0.46867 Eigenvalues --- 0.47034 0.51983 1.78799 Eigenvalue 1 is 8.73D-05 Eigenvector: D12 D18 D15 D82 D81 1 -0.51289 -0.50533 -0.50419 -0.17036 -0.16352 D69 D50 D56 D70 D61 1 0.09702 0.09554 0.09532 0.09356 -0.09352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.17127593D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78340 0.73761 -0.06690 -0.03522 -0.19158 RFO-DIIS coefs: -0.01550 0.04287 -0.25468 Iteration 1 RMS(Cart)= 0.03526703 RMS(Int)= 0.00059921 Iteration 2 RMS(Cart)= 0.00046648 RMS(Int)= 0.00027548 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00027548 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52362 0.00003 0.00017 0.00014 0.00018 3.52380 R2 4.31417 0.00024 -0.00087 0.00104 0.00064 4.31481 R3 3.45567 -0.00012 -0.00016 0.00047 0.00031 3.45598 R4 3.45002 0.00017 0.00028 0.00017 0.00045 3.45048 R5 2.06884 -0.00005 -0.00001 -0.00001 -0.00003 2.06881 R6 2.06757 -0.00002 -0.00008 -0.00002 -0.00010 2.06747 R7 2.90583 -0.00012 0.00038 -0.00004 0.00004 2.90587 R8 2.07094 0.00000 0.00005 -0.00007 -0.00002 2.07092 R9 2.07324 -0.00002 0.00052 -0.00053 -0.00001 2.07323 R10 2.90333 0.00001 -0.00021 0.00078 -0.00019 2.90314 R11 2.06595 -0.00001 0.00014 -0.00030 -0.00016 2.06579 R12 2.06773 0.00001 -0.00019 0.00016 -0.00003 2.06770 R13 3.51866 0.00015 -0.00003 0.00134 0.00113 3.51979 R14 4.50179 0.00029 -0.00018 -0.00087 -0.00059 4.50120 R15 3.44738 0.00016 -0.00015 0.00006 -0.00009 3.44729 R16 3.45702 0.00014 -0.00029 0.00023 -0.00006 3.45696 R17 3.86340 0.00011 -0.00165 0.00136 -0.00029 3.86311 R18 4.74699 -0.00002 0.00059 -0.00037 0.00022 4.74721 R19 2.64689 -0.00017 0.00003 -0.00032 -0.00029 2.64660 R20 2.65053 0.00004 0.00017 0.00007 0.00024 2.65076 R21 2.63619 -0.00006 -0.00001 0.00005 0.00004 2.63623 R22 2.05037 0.00000 -0.00001 -0.00003 -0.00004 2.05033 R23 2.63381 0.00009 0.00008 -0.00013 -0.00005 2.63377 R24 2.05440 0.00004 0.00000 0.00008 0.00008 2.05448 R25 2.63803 -0.00002 0.00007 -0.00023 -0.00016 2.63787 R26 2.05197 0.00001 -0.00002 0.00005 0.00003 2.05199 R27 2.63854 0.00005 -0.00008 0.00024 0.00016 2.63870 R28 2.05165 -0.00001 0.00002 -0.00003 -0.00001 2.05164 R29 2.05190 -0.00001 -0.00000 -0.00001 -0.00001 2.05188 R30 2.65005 -0.00008 0.00001 0.00001 0.00002 2.65008 R31 2.65292 -0.00006 -0.00002 0.00001 -0.00001 2.65291 R32 2.63583 -0.00001 -0.00007 0.00002 -0.00005 2.63578 R33 2.05027 -0.00001 0.00002 0.00004 0.00006 2.05033 R34 2.63227 -0.00003 0.00000 0.00007 0.00007 2.63234 R35 2.04815 -0.00026 0.00029 -0.00041 -0.00012 2.04802 R36 2.63653 -0.00007 0.00005 -0.00008 -0.00003 2.63650 R37 2.05184 0.00000 0.00001 -0.00000 0.00000 2.05184 R38 2.63736 0.00003 -0.00005 -0.00001 -0.00005 2.63731 R39 2.05094 0.00001 -0.00001 0.00001 0.00000 2.05094 R40 2.05187 0.00000 -0.00001 0.00000 -0.00001 2.05186 R41 2.65046 0.00010 0.00032 0.00008 0.00040 2.65086 R42 2.64708 -0.00005 -0.00047 -0.00026 -0.00072 2.64635 R43 2.63296 -0.00001 -0.00012 -0.00013 -0.00025 2.63271 R44 2.05370 -0.00004 0.00053 -0.00030 0.00024 2.05393 R45 2.63528 -0.00001 0.00026 0.00002 0.00028 2.63556 R46 2.04675 0.00005 -0.00031 0.00047 0.00016 2.04692 R47 2.63850 0.00002 0.00014 0.00013 0.00027 2.63877 R48 2.05209 0.00001 -0.00003 0.00003 0.00000 2.05209 R49 2.63597 0.00006 -0.00023 0.00012 -0.00012 2.63586 R50 2.05172 -0.00001 0.00006 -0.00006 -0.00000 2.05172 R51 2.05178 0.00001 -0.00003 0.00001 -0.00002 2.05176 R52 2.65341 -0.00015 0.00008 -0.00000 0.00008 2.65349 R53 2.64548 0.00025 -0.00083 0.00086 0.00003 2.64552 R54 2.63198 0.00005 -0.00015 0.00015 0.00001 2.63198 R55 2.05299 -0.00005 0.00023 -0.00030 -0.00007 2.05292 R56 2.63807 -0.00007 0.00020 -0.00015 0.00005 2.63812 R57 2.04869 -0.00017 -0.00001 -0.00025 -0.00026 2.04843 R58 2.64123 -0.00005 0.00022 -0.00020 0.00003 2.64126 R59 2.05210 -0.00000 0.00001 0.00000 0.00001 2.05211 R60 2.63492 -0.00001 -0.00004 -0.00000 -0.00004 2.63488 R61 2.05152 0.00000 -0.00002 0.00002 0.00001 2.05153 R62 2.05222 0.00001 0.00000 0.00001 0.00001 2.05224 R63 2.64304 -0.00023 0.00037 -0.00045 -0.00009 2.64296 R64 2.64629 -0.00028 -0.00025 0.00008 -0.00017 2.64612 R65 2.64434 0.00015 -0.00027 0.00018 -0.00009 2.64425 R66 2.04996 -0.00016 0.00032 -0.00045 -0.00013 2.04983 R67 2.63850 0.00004 0.00008 -0.00010 -0.00002 2.63849 R68 2.05265 0.00000 0.00009 -0.00012 -0.00003 2.05263 R69 2.63741 -0.00010 0.00024 -0.00025 -0.00002 2.63739 R70 2.05465 0.00000 0.00002 -0.00005 -0.00003 2.05463 R71 2.63900 -0.00008 0.00010 -0.00017 -0.00007 2.63893 R72 2.05420 0.00002 -0.00005 0.00007 0.00002 2.05423 R73 2.05303 0.00000 -0.00001 -0.00002 -0.00003 2.05299 A1 2.03262 0.00019 -0.00217 0.00193 0.00040 2.03302 A2 1.76160 -0.00022 0.00198 -0.00241 -0.00041 1.76120 A3 1.81040 -0.00009 -0.00097 0.00091 -0.00058 1.80982 A4 1.94491 0.00007 -0.00224 0.00068 -0.00184 1.94308 A5 2.03813 -0.00003 0.00324 -0.00094 0.00223 2.04037 A6 1.84682 0.00005 0.00024 -0.00055 -0.00013 1.84669 A7 1.84489 -0.00013 0.00085 -0.00052 0.00041 1.84530 A8 1.86975 0.00003 0.00064 -0.00048 0.00031 1.87005 A9 2.03261 0.00010 -0.00131 0.00061 -0.00105 2.03156 A10 1.85847 0.00002 -0.00020 0.00008 -0.00017 1.85830 A11 1.90824 0.00006 -0.00093 0.00106 0.00038 1.90863 A12 1.94011 -0.00008 0.00101 -0.00079 0.00018 1.94030 A13 1.88655 0.00002 0.00065 -0.00038 0.00049 1.88704 A14 1.93707 0.00010 -0.00009 -0.00046 -0.00041 1.93666 A15 1.97028 -0.00017 -0.00222 0.00178 -0.00105 1.96923 A16 1.85363 -0.00005 0.00046 -0.00025 0.00010 1.85373 A17 1.89454 0.00012 0.00030 0.00003 0.00052 1.89506 A18 1.91730 -0.00001 0.00108 -0.00082 0.00044 1.91774 A19 1.93076 -0.00010 0.00129 -0.00157 -0.00019 1.93057 A20 1.91493 0.00014 -0.00202 0.00293 0.00083 1.91577 A21 1.95984 0.00009 0.00066 0.00068 0.00130 1.96115 A22 1.86684 0.00003 0.00057 -0.00082 -0.00026 1.86658 A23 1.88766 0.00006 -0.00091 0.00063 -0.00023 1.88743 A24 1.90114 -0.00024 0.00042 -0.00197 -0.00157 1.89956 A25 2.04306 0.00010 -0.00157 0.00092 -0.00036 2.04270 A26 1.80538 0.00003 -0.00065 -0.00040 -0.00171 1.80367 A27 1.76814 -0.00011 -0.00185 0.00355 0.00165 1.76979 A28 2.00751 -0.00025 -0.00465 -0.00375 -0.00864 1.99887 A29 1.96272 0.00021 0.00763 0.00093 0.00843 1.97115 A30 1.85082 0.00002 0.00161 -0.00064 0.00128 1.85211 A31 1.69658 -0.00027 0.00174 -0.00085 -0.00060 1.69599 A32 1.49206 0.00032 -0.00154 0.00123 -0.00051 1.49155 A33 3.04005 -0.00032 -0.00235 -0.00211 -0.00585 3.03420 A34 3.06100 -0.00008 0.00618 -0.00031 0.00562 3.06662 A35 1.53453 0.00055 -0.00045 0.00279 0.00052 1.53505 A36 1.56340 -0.00058 0.00095 -0.00310 0.00097 1.56437 A37 2.13842 -0.00031 0.00011 -0.00092 -0.00081 2.13760 A38 2.05677 0.00026 -0.00007 0.00074 0.00067 2.05743 A39 2.08591 0.00006 -0.00003 0.00008 0.00005 2.08596 A40 2.09531 0.00006 0.00008 0.00001 0.00010 2.09541 A41 2.09353 -0.00005 -0.00030 0.00011 -0.00018 2.09335 A42 2.09423 -0.00000 0.00021 -0.00011 0.00010 2.09433 A43 2.09921 -0.00010 -0.00007 -0.00010 -0.00017 2.09904 A44 2.08155 0.00012 0.00008 0.00040 0.00047 2.08203 A45 2.10220 -0.00002 -0.00000 -0.00031 -0.00031 2.10189 A46 2.09781 -0.00001 -0.00007 0.00005 -0.00002 2.09778 A47 2.08970 -0.00000 0.00012 -0.00025 -0.00014 2.08956 A48 2.09568 0.00001 -0.00004 0.00020 0.00016 2.09584 A49 2.09403 0.00002 0.00004 0.00005 0.00009 2.09412 A50 2.09045 -0.00002 -0.00009 0.00007 -0.00002 2.09043 A51 2.09860 0.00000 0.00006 -0.00013 -0.00007 2.09853 A52 2.09407 -0.00002 0.00006 -0.00010 -0.00004 2.09402 A53 2.09440 -0.00003 0.00006 0.00003 0.00009 2.09449 A54 2.09471 0.00005 -0.00012 0.00006 -0.00005 2.09466 A55 2.10621 -0.00032 -0.00015 -0.00037 -0.00052 2.10569 A56 2.09404 0.00036 0.00023 0.00043 0.00067 2.09471 A57 2.08034 -0.00004 -0.00007 -0.00010 -0.00018 2.08016 A58 2.10163 0.00007 -0.00003 0.00020 0.00016 2.10179 A59 2.10430 -0.00007 0.00006 -0.00014 -0.00009 2.10421 A60 2.07723 0.00000 -0.00002 -0.00006 -0.00008 2.07715 A61 2.09664 0.00001 0.00014 -0.00009 0.00004 2.09668 A62 2.09796 -0.00000 -0.00006 0.00031 0.00026 2.09822 A63 2.08852 -0.00000 -0.00007 -0.00023 -0.00030 2.08822 A64 2.09572 -0.00003 0.00007 -0.00009 -0.00002 2.09570 A65 2.08889 0.00001 0.00002 -0.00002 -0.00000 2.08888 A66 2.09858 0.00002 -0.00009 0.00011 0.00002 2.09860 A67 2.10142 0.00001 -0.00011 0.00017 0.00006 2.10148 A68 2.08112 0.00001 -0.00002 -0.00002 -0.00004 2.08109 A69 2.10050 -0.00002 0.00010 -0.00012 -0.00002 2.10048 A70 2.09045 -0.00002 -0.00000 -0.00006 -0.00007 2.09038 A71 2.09566 -0.00000 0.00006 -0.00005 0.00001 2.09567 A72 2.09705 0.00002 -0.00006 0.00012 0.00006 2.09711 A73 2.08336 -0.00040 -0.00237 -0.00144 -0.00382 2.07954 A74 2.11331 0.00031 0.00264 0.00087 0.00348 2.11679 A75 2.08059 0.00010 -0.00036 0.00079 0.00042 2.08101 A76 2.10294 -0.00008 0.00036 -0.00054 -0.00018 2.10276 A77 2.10028 -0.00012 0.00019 -0.00110 -0.00091 2.09937 A78 2.07986 0.00020 -0.00057 0.00166 0.00108 2.08094 A79 2.09663 -0.00003 0.00009 -0.00028 -0.00018 2.09644 A80 2.09134 -0.00008 0.00051 -0.00088 -0.00037 2.09097 A81 2.09511 0.00012 -0.00061 0.00117 0.00056 2.09567 A82 2.09439 -0.00001 -0.00010 -0.00009 -0.00018 2.09421 A83 2.09048 0.00003 -0.00012 0.00032 0.00020 2.09068 A84 2.09830 -0.00003 0.00022 -0.00023 -0.00002 2.09828 A85 2.10101 -0.00004 0.00025 -0.00033 -0.00008 2.10093 A86 2.08588 0.00004 -0.00020 0.00035 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-0.00087 0.00001 0.00105 -0.00131 -0.00026 -0.00113 D178 -3.13463 -0.00001 0.00012 -0.00051 -0.00038 -3.13501 D179 3.12819 0.00001 0.00126 -0.00133 -0.00007 3.12812 D180 -0.00557 -0.00000 0.00034 -0.00053 -0.00018 -0.00576 D181 -3.10257 -0.00006 -0.00089 -0.00016 -0.00105 -3.10361 D182 0.01929 0.00001 -0.00156 0.00172 0.00017 0.01945 D183 0.02289 0.00000 -0.00074 0.00068 -0.00005 0.02283 D184 -3.13844 0.00007 -0.00141 0.00256 0.00116 -3.13729 D185 3.10950 0.00004 0.00151 -0.00040 0.00112 3.11062 D186 -0.02306 0.00007 0.00201 -0.00065 0.00137 -0.02169 D187 -0.01680 -0.00003 0.00143 -0.00124 0.00019 -0.01661 D188 3.13383 0.00000 0.00193 -0.00149 0.00044 3.13427 D189 -0.00939 0.00004 -0.00077 0.00089 0.00012 -0.00927 D190 3.13210 0.00002 -0.00014 0.00026 0.00013 3.13222 D191 -3.13151 -0.00003 -0.00010 -0.00098 -0.00107 -3.13258 D192 0.00998 -0.00005 0.00054 -0.00160 -0.00106 0.00892 D193 -0.00289 0.00002 -0.00062 0.00023 -0.00038 -0.00327 D194 -3.13819 0.00004 -0.00068 0.00092 0.00024 -3.13795 D195 3.12974 -0.00001 -0.00111 0.00048 -0.00063 3.12910 D196 -0.00556 0.00000 -0.00118 0.00117 -0.00001 -0.00557 D197 -0.01056 -0.00005 0.00160 -0.00191 -0.00031 -0.01087 D198 3.14014 -0.00004 0.00064 -0.00096 -0.00032 3.13982 D199 3.13114 -0.00003 0.00096 -0.00128 -0.00032 3.13082 D200 -0.00134 -0.00003 -0.00000 -0.00033 -0.00033 -0.00168 D201 0.01663 0.00002 -0.00091 0.00135 0.00044 0.01708 D202 -3.13407 0.00002 0.00005 0.00040 0.00045 -3.13362 D203 -3.13127 0.00000 -0.00084 0.00066 -0.00018 -3.13146 D204 0.00121 -0.00000 0.00012 -0.00029 -0.00017 0.00104 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.198672 0.001800 NO RMS Displacement 0.035372 0.001200 NO Predicted change in Energy=-1.652785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.491798 -0.185737 -1.129475 2 6 0 -0.817506 -0.309259 -2.863614 3 1 0 -0.646652 -1.376081 -3.040298 4 1 0 -1.619265 -0.006661 -3.543748 5 6 0 0.477463 0.468694 -3.150708 6 1 0 0.561068 0.603021 -4.235109 7 1 0 0.433566 1.476640 -2.719707 8 6 0 1.733854 -0.259534 -2.649393 9 1 0 2.624620 0.111964 -3.162759 10 1 0 1.657534 -1.327392 -2.875411 11 15 0 1.990850 -0.049608 -0.816599 12 46 0 0.038939 0.101954 0.540119 13 6 0 -2.349103 -1.793876 -0.976103 14 6 0 -3.604521 -2.034380 -1.548410 15 6 0 -1.672260 -2.839135 -0.330389 16 6 0 -4.177890 -3.303540 -1.467223 17 1 0 -4.137514 -1.228992 -2.042850 18 6 0 -2.244624 -4.107864 -0.258196 19 1 0 -0.707414 -2.643279 0.130792 20 6 0 -3.499768 -4.340427 -0.824140 21 1 0 -5.155310 -3.481780 -1.905390 22 1 0 -1.717629 -4.908850 0.251116 23 1 0 -3.950515 -5.326143 -0.759527 24 6 0 -2.810421 1.069785 -1.266793 25 6 0 -2.701813 2.122885 -2.186467 26 6 0 -3.901563 1.041736 -0.383930 27 6 0 -3.674486 3.121388 -2.234984 28 1 0 -1.857118 2.177693 -2.865201 29 6 0 -4.874413 2.036966 -0.442783 30 1 0 -3.985828 0.252692 0.354216 31 6 0 -4.765249 3.077715 -1.366165 32 1 0 -3.578537 3.931130 -2.951956 33 1 0 -5.709992 2.003040 0.248998 34 1 0 -5.522578 3.854865 -1.404161 35 6 0 3.106318 -1.427743 -0.387325 36 6 0 2.745885 -2.735356 -0.745113 37 6 0 4.240181 -1.224501 0.409005 38 6 0 3.526083 -3.817982 -0.344946 39 1 0 1.844721 -2.916237 -1.325221 40 6 0 5.018647 -2.310584 0.808433 41 1 0 4.502935 -0.222603 0.725931 42 6 0 4.668519 -3.606538 0.429647 43 1 0 3.239570 -4.825078 -0.632851 44 1 0 5.895706 -2.141894 1.425767 45 1 0 5.275912 -4.449531 0.744738 46 6 0 3.013674 1.466236 -0.766133 47 6 0 4.224075 1.549520 -1.473015 48 6 0 2.561298 2.577221 -0.044385 49 6 0 4.965046 2.728804 -1.462808 50 1 0 4.597199 0.685863 -2.016201 51 6 0 3.302014 3.760543 -0.042761 52 1 0 1.648815 2.497358 0.535287 53 6 0 4.500952 3.838102 -0.750332 54 1 0 5.903704 2.783266 -2.006126 55 1 0 2.944988 4.616287 0.521874 56 1 0 5.078737 4.757610 -0.742784 57 6 0 -1.581147 0.364232 1.758959 58 6 0 -2.327045 -0.697767 2.280358 59 6 0 -1.967937 1.673897 2.068653 60 6 0 -3.454223 -0.455475 3.073293 61 1 0 -2.048566 -1.722852 2.060640 62 6 0 -3.087938 1.918171 2.865758 63 1 0 -1.399464 2.514125 1.680458 64 6 0 -3.842226 0.853426 3.363226 65 1 0 -4.027555 -1.292977 3.463185 66 1 0 -3.374782 2.941840 3.092687 67 1 0 -4.718305 1.041652 3.977486 68 35 0 1.551191 0.286555 2.537555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137294 0.0695713 0.0635033 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5582.4940240747 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5582.2729375198 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24982 LenP2D= 76163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.004367 0.000244 0.001443 Ang= 0.53 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36223223 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24982 LenP2D= 76163. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000118907 -0.000050643 -0.000004156 2 6 -0.000054331 0.000065557 0.000158850 3 1 0.000019548 0.000034268 -0.000051102 4 1 0.000000677 0.000025576 -0.000082137 5 6 0.000209122 -0.000000193 0.000157781 6 1 -0.000004897 -0.000020542 0.000033881 7 1 -0.000033341 0.000073315 0.000047152 8 6 0.000077851 0.000089294 0.000085365 9 1 0.000009038 0.000097631 -0.000012996 10 1 -0.000092933 -0.000174434 -0.000132436 11 15 -0.000071945 0.000070731 -0.000052826 12 46 0.000321632 0.000847216 0.000274187 13 6 -0.000141762 -0.000049099 0.000075325 14 6 -0.000061479 -0.000002062 -0.000030873 15 6 -0.000096509 0.000115622 -0.000098964 16 6 0.000017019 0.000094629 -0.000000537 17 1 -0.000001911 0.000009898 -0.000031218 18 6 0.000103748 -0.000038282 0.000091457 19 1 -0.000027586 -0.000038497 -0.000058692 20 6 -0.000043719 -0.000070437 -0.000009382 21 1 0.000000269 -0.000009581 -0.000004102 22 1 -0.000012760 0.000009481 -0.000012666 23 1 0.000035704 0.000025637 0.000002859 24 6 0.000264158 -0.000075972 -0.000143042 25 6 -0.000022870 -0.000088254 0.000018860 26 6 0.000125327 -0.000021997 0.000078675 27 6 0.000027301 0.000023663 -0.000024703 28 1 0.000004357 -0.000037583 0.000029174 29 6 -0.000101784 -0.000085139 -0.000022235 30 1 -0.000071743 0.000178841 0.000024253 31 6 -0.000060566 0.000043237 -0.000004447 32 1 -0.000010590 0.000001991 -0.000000808 33 1 0.000034201 0.000015849 0.000016962 34 1 -0.000001911 0.000013128 0.000001591 35 6 -0.000060590 -0.000333880 -0.000342243 36 6 0.000098174 0.000017218 0.000312143 37 6 -0.000041848 -0.000143494 0.000044822 38 6 -0.000069987 0.000070235 -0.000032905 39 1 -0.000004940 0.000013069 -0.000046522 40 6 -0.000028358 0.000058554 -0.000054198 41 1 0.000002364 0.000040034 0.000008473 42 6 0.000058516 -0.000016193 0.000021704 43 1 -0.000011330 -0.000038448 -0.000002434 44 1 0.000008322 -0.000022139 0.000010822 45 1 0.000002003 -0.000016585 0.000010430 46 6 -0.000283364 -0.000193049 0.000394887 47 6 0.000157408 -0.000060760 -0.000116226 48 6 0.000065921 0.000267146 -0.000081971 49 6 0.000005812 0.000030541 -0.000094951 50 1 0.000020054 0.000019095 -0.000003414 51 6 0.000042593 -0.000077757 0.000000552 52 1 -0.000081909 0.000076834 0.000007490 53 6 -0.000080797 -0.000004226 0.000012038 54 1 0.000009320 -0.000026538 0.000028167 55 1 0.000029454 -0.000010857 0.000010418 56 1 -0.000001802 0.000006190 0.000013525 57 6 -0.000038576 -0.000741463 -0.000316461 58 6 -0.000195070 0.000287828 0.000112881 59 6 -0.000250511 -0.000241264 0.000212732 60 6 0.000099424 -0.000057298 -0.000153213 61 1 0.000007065 0.000012195 -0.000131325 62 6 0.000044954 -0.000019468 -0.000101167 63 1 0.000025062 0.000071632 0.000028094 64 6 -0.000063771 -0.000022092 0.000081487 65 1 0.000000462 -0.000008184 -0.000019515 66 1 0.000015750 0.000019715 -0.000003516 67 1 0.000022256 0.000050360 -0.000008461 68 35 0.000279533 -0.000079802 -0.000121198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847216 RMS 0.000129359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476360 RMS 0.000082297 Search for a local minimum. Step number 68 out of a maximum of 408 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 65 66 67 68 DE= -3.72D-05 DEPred=-1.65D-05 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 6.7272D-01 5.5228D-01 Trust test= 2.25D+00 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 ITU= 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00062 0.00150 0.00220 0.00267 Eigenvalues --- 0.00569 0.00688 0.00822 0.01160 0.01329 Eigenvalues --- 0.01512 0.01568 0.01692 0.01747 0.01833 Eigenvalues --- 0.01921 0.01949 0.02038 0.02051 0.02066 Eigenvalues --- 0.02075 0.02079 0.02091 0.02103 0.02103 Eigenvalues --- 0.02111 0.02117 0.02121 0.02124 0.02131 Eigenvalues --- 0.02132 0.02136 0.02139 0.02140 0.02143 Eigenvalues --- 0.02145 0.02146 0.02149 0.02151 0.02153 Eigenvalues --- 0.02158 0.02161 0.02167 0.02169 0.02174 Eigenvalues --- 0.02186 0.02195 0.02195 0.02213 0.02224 Eigenvalues --- 0.02285 0.02332 0.02378 0.02458 0.02639 Eigenvalues --- 0.02986 0.03096 0.03467 0.04209 0.04458 Eigenvalues --- 0.04623 0.04784 0.05609 0.05792 0.06242 Eigenvalues --- 0.07028 0.07915 0.08163 0.08554 0.08720 Eigenvalues --- 0.08903 0.09353 0.10366 0.10626 0.10845 Eigenvalues --- 0.12208 0.12688 0.13513 0.14514 0.15069 Eigenvalues --- 0.15550 0.15797 0.15903 0.15945 0.15976 Eigenvalues --- 0.15980 0.15988 0.15997 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16017 0.16038 0.16058 0.16064 0.16067 Eigenvalues --- 0.16114 0.16149 0.16328 0.16565 0.16651 Eigenvalues --- 0.16987 0.17471 0.17884 0.20310 0.21281 Eigenvalues --- 0.21730 0.21911 0.21982 0.21996 0.22008 Eigenvalues --- 0.22015 0.22046 0.22064 0.22074 0.22103 Eigenvalues --- 0.22589 0.22649 0.23272 0.23353 0.23491 Eigenvalues --- 0.23594 0.23888 0.24011 0.24533 0.24835 Eigenvalues --- 0.25566 0.26844 0.27913 0.28302 0.30702 Eigenvalues --- 0.33581 0.33949 0.34091 0.34136 0.34228 Eigenvalues --- 0.34365 0.34562 0.34773 0.35004 0.35042 Eigenvalues --- 0.35088 0.35095 0.35123 0.35141 0.35189 Eigenvalues --- 0.35241 0.35266 0.35268 0.35271 0.35282 Eigenvalues --- 0.35346 0.35446 0.35470 0.35494 0.35499 Eigenvalues --- 0.35583 0.35926 0.35988 0.36266 0.36464 Eigenvalues --- 0.36768 0.38564 0.40815 0.41395 0.41553 Eigenvalues --- 0.41848 0.41874 0.41944 0.42002 0.42164 Eigenvalues --- 0.42523 0.43762 0.44594 0.45054 0.45209 Eigenvalues --- 0.45286 0.45396 0.45502 0.45721 0.45771 Eigenvalues --- 0.45900 0.46068 0.46190 0.46254 0.46321 Eigenvalues --- 0.46374 0.46415 0.46630 0.46717 0.46958 Eigenvalues --- 0.47437 0.52003 1.73148 Eigenvalue 1 is 4.96D-05 Eigenvector: D12 D15 D18 D81 D82 1 -0.45304 -0.44393 -0.44355 -0.22594 -0.22207 D61 D56 D50 D53 D64 1 -0.13453 0.13178 0.12985 0.12685 -0.12516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.00984836D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.99682 -0.08942 -0.08886 0.30276 RFO-DIIS coefs: -0.31060 0.24512 0.35386 -0.41603 Iteration 1 RMS(Cart)= 0.11431088 RMS(Int)= 0.00425178 Iteration 2 RMS(Cart)= 0.00406839 RMS(Int)= 0.00042673 Iteration 3 RMS(Cart)= 0.00007797 RMS(Int)= 0.00042582 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00042582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52380 0.00009 0.00071 0.00087 0.00151 3.52532 R2 4.31481 0.00005 0.00048 0.00061 0.00173 4.31655 R3 3.45598 -0.00019 0.00040 -0.00022 0.00018 3.45616 R4 3.45048 0.00011 0.00155 0.00021 0.00176 3.45223 R5 2.06881 -0.00006 -0.00010 -0.00019 -0.00028 2.06853 R6 2.06747 -0.00001 -0.00030 -0.00004 -0.00034 2.06714 R7 2.90587 -0.00017 -0.00046 0.00052 -0.00021 2.90566 R8 2.07092 0.00001 -0.00008 0.00002 -0.00006 2.07086 R9 2.07323 0.00000 0.00002 -0.00003 -0.00001 2.07323 R10 2.90314 0.00001 0.00011 -0.00025 -0.00123 2.90191 R11 2.06579 0.00004 -0.00031 0.00005 -0.00026 2.06553 R12 2.06770 0.00001 -0.00016 0.00006 -0.00010 2.06760 R13 3.51979 0.00010 0.00197 0.00169 0.00333 3.52312 R14 4.50120 0.00023 0.00070 -0.00062 0.00064 4.50184 R15 3.44729 0.00029 0.00043 0.00119 0.00161 3.44890 R16 3.45696 0.00003 0.00013 -0.00040 -0.00027 3.45668 R17 3.86311 0.00004 -0.00071 -0.00032 -0.00103 3.86208 R18 4.74721 -0.00005 0.00034 0.00059 0.00093 4.74814 R19 2.64660 -0.00009 0.00005 -0.00103 -0.00098 2.64562 R20 2.65076 -0.00002 -0.00008 0.00045 0.00037 2.65113 R21 2.63623 -0.00006 -0.00027 0.00028 0.00001 2.63623 R22 2.05033 0.00001 0.00004 -0.00023 -0.00019 2.05014 R23 2.63377 0.00013 0.00031 -0.00008 0.00023 2.63400 R24 2.05448 0.00005 0.00014 0.00020 0.00034 2.05482 R25 2.63787 0.00003 0.00014 -0.00054 -0.00040 2.63747 R26 2.05199 -0.00000 0.00007 -0.00002 0.00005 2.05204 R27 2.63870 0.00002 -0.00011 0.00064 0.00053 2.63923 R28 2.05164 -0.00000 -0.00004 0.00001 -0.00003 2.05161 R29 2.05188 -0.00000 -0.00003 0.00001 -0.00002 2.05187 R30 2.65008 -0.00010 -0.00015 0.00013 -0.00003 2.65005 R31 2.65291 -0.00010 -0.00020 -0.00018 -0.00038 2.65253 R32 2.63578 -0.00000 -0.00004 -0.00015 -0.00018 2.63560 R33 2.05033 -0.00000 0.00013 0.00011 0.00024 2.05056 R34 2.63234 -0.00005 0.00010 -0.00003 0.00008 2.63242 R35 2.04802 -0.00019 -0.00036 -0.00003 -0.00039 2.04763 R36 2.63650 -0.00005 -0.00016 0.00007 -0.00009 2.63641 R37 2.05184 0.00000 0.00001 0.00000 0.00001 2.05185 R38 2.63731 0.00005 -0.00004 -0.00008 -0.00011 2.63720 R39 2.05094 0.00001 0.00001 0.00002 0.00002 2.05097 R40 2.05186 0.00001 -0.00003 0.00001 -0.00002 2.05184 R41 2.65086 0.00015 0.00075 0.00078 0.00152 2.65238 R42 2.64635 0.00003 -0.00079 -0.00028 -0.00107 2.64529 R43 2.63271 -0.00000 -0.00023 -0.00009 -0.00032 2.63239 R44 2.05393 -0.00002 0.00004 0.00048 0.00052 2.05445 R45 2.63556 -0.00003 0.00034 0.00012 0.00046 2.63602 R46 2.04692 0.00002 0.00043 0.00018 0.00060 2.04752 R47 2.63877 -0.00003 0.00036 0.00004 0.00040 2.63917 R48 2.05209 0.00002 0.00001 0.00006 0.00007 2.05216 R49 2.63586 0.00004 -0.00002 -0.00011 -0.00013 2.63573 R50 2.05172 -0.00001 -0.00002 0.00001 -0.00001 2.05170 R51 2.05176 0.00001 -0.00001 0.00002 0.00001 2.05177 R52 2.65349 -0.00020 0.00003 -0.00045 -0.00042 2.65307 R53 2.64552 0.00020 0.00007 0.00048 0.00055 2.64607 R54 2.63198 0.00005 -0.00001 0.00021 0.00020 2.63219 R55 2.05292 -0.00002 -0.00022 -0.00002 -0.00024 2.05268 R56 2.63812 -0.00008 0.00009 -0.00018 -0.00009 2.63803 R57 2.04843 -0.00009 -0.00014 -0.00039 -0.00053 2.04791 R58 2.64126 -0.00005 0.00007 -0.00017 -0.00010 2.64116 R59 2.05211 -0.00001 0.00003 -0.00001 0.00002 2.05212 R60 2.63488 0.00001 -0.00013 0.00009 -0.00004 2.63484 R61 2.05153 -0.00000 0.00004 -0.00001 0.00003 2.05156 R62 2.05224 0.00000 0.00002 0.00000 0.00002 2.05226 R63 2.64296 -0.00022 0.00013 -0.00082 -0.00069 2.64226 R64 2.64612 -0.00025 -0.00092 0.00008 -0.00085 2.64527 R65 2.64425 0.00015 -0.00035 0.00030 -0.00005 2.64420 R66 2.04983 -0.00010 -0.00041 -0.00004 -0.00044 2.04939 R67 2.63849 0.00007 0.00006 -0.00017 -0.00011 2.63838 R68 2.05263 0.00004 -0.00008 0.00001 -0.00008 2.05255 R69 2.63739 -0.00006 0.00005 -0.00009 -0.00004 2.63735 R70 2.05463 0.00001 -0.00007 0.00004 -0.00004 2.05459 R71 2.63893 -0.00005 -0.00028 0.00006 -0.00022 2.63871 R72 2.05423 0.00001 0.00004 -0.00002 0.00002 2.05425 R73 2.05299 0.00002 -0.00008 0.00004 -0.00004 2.05295 A1 2.03302 0.00018 -0.00033 0.00246 0.00294 2.03596 A2 1.76120 -0.00013 -0.00030 -0.00001 -0.00010 1.76110 A3 1.80982 -0.00008 -0.00319 0.00046 -0.00355 1.80627 A4 1.94308 -0.00004 -0.00255 -0.00425 -0.00715 1.93592 A5 2.04037 -0.00002 0.00639 0.00161 0.00792 2.04829 A6 1.84669 0.00008 -0.00099 -0.00048 -0.00124 1.84545 A7 1.84530 -0.00010 0.00210 -0.00040 0.00188 1.84718 A8 1.87005 0.00001 0.00037 0.00056 0.00113 1.87119 A9 2.03156 0.00009 -0.00370 0.00021 -0.00408 2.02749 A10 1.85830 0.00003 -0.00027 0.00021 -0.00015 1.85815 A11 1.90863 0.00002 0.00120 -0.00017 0.00141 1.91004 A12 1.94030 -0.00005 0.00058 -0.00039 0.00015 1.94045 A13 1.88704 0.00004 0.00139 -0.00005 0.00172 1.88876 A14 1.93666 0.00009 -0.00085 0.00016 -0.00049 1.93617 A15 1.96923 -0.00017 -0.00199 -0.00131 -0.00427 1.96496 A16 1.85373 -0.00004 0.00026 -0.00010 0.00001 1.85374 A17 1.89506 0.00010 0.00065 0.00039 0.00131 1.89637 A18 1.91774 -0.00001 0.00073 0.00097 0.00200 1.91974 A19 1.93057 -0.00006 -0.00012 -0.00004 0.00009 1.93066 A20 1.91577 0.00010 0.00102 0.00009 0.00097 1.91674 A21 1.96115 0.00008 0.00114 0.00327 0.00423 1.96538 A22 1.86658 0.00004 0.00010 -0.00003 0.00004 1.86663 A23 1.88743 0.00006 -0.00012 -0.00144 -0.00142 1.88601 A24 1.89956 -0.00022 -0.00212 -0.00206 -0.00423 1.89534 A25 2.04270 0.00012 -0.00204 0.00072 -0.00080 2.04190 A26 1.80367 0.00001 -0.00224 -0.00170 -0.00465 1.79902 A27 1.76979 -0.00008 0.00238 0.00192 0.00443 1.77422 A28 1.99887 -0.00022 -0.01070 -0.01152 -0.02227 1.97660 A29 1.97115 0.00013 0.01223 0.01089 0.02279 1.99394 A30 1.85211 0.00004 0.00080 0.00029 0.00130 1.85341 A31 1.69599 -0.00025 0.00014 -0.00237 -0.00469 1.69130 A32 1.49155 0.00028 -0.00242 0.00004 -0.00173 1.48982 A33 3.03420 -0.00025 -0.01359 -0.00848 -0.02099 3.01321 A34 3.06662 -0.00004 0.01034 0.00784 0.01807 3.08469 A35 1.53505 0.00046 0.00234 0.00570 0.00499 1.54004 A36 1.56437 -0.00048 0.00040 -0.00326 0.00166 1.56604 A37 2.13760 -0.00022 -0.00320 -0.00054 -0.00375 2.13385 A38 2.05743 0.00013 0.00262 0.00035 0.00296 2.06040 A39 2.08596 0.00009 0.00028 0.00017 0.00045 2.08640 A40 2.09541 0.00003 0.00002 0.00039 0.00041 2.09581 A41 2.09335 -0.00003 -0.00041 -0.00046 -0.00087 2.09248 A42 2.09433 0.00001 0.00041 0.00009 0.00049 2.09482 A43 2.09904 -0.00011 -0.00040 -0.00048 -0.00087 2.09817 A44 2.08203 0.00007 0.00119 -0.00020 0.00099 2.08302 A45 2.10189 0.00004 -0.00077 0.00067 -0.00010 2.10179 A46 2.09778 -0.00002 -0.00010 -0.00020 -0.00030 2.09749 A47 2.08956 0.00002 0.00001 -0.00028 -0.00027 2.08930 A48 2.09584 0.00000 0.00009 0.00048 0.00057 2.09640 A49 2.09412 0.00002 0.00014 0.00024 0.00038 2.09450 A50 2.09043 -0.00003 -0.00013 -0.00006 -0.00019 2.09024 A51 2.09853 0.00001 0.00000 -0.00020 -0.00019 2.09834 A52 2.09402 -0.00001 0.00006 -0.00012 -0.00006 2.09396 A53 2.09449 -0.00004 -0.00009 0.00025 0.00017 2.09466 A54 2.09466 0.00005 0.00003 -0.00013 -0.00010 2.09455 A55 2.10569 -0.00028 -0.00145 -0.00131 -0.00276 2.10293 A56 2.09471 0.00026 0.00186 0.00109 0.00295 2.09766 A57 2.08016 0.00002 -0.00032 -0.00006 -0.00038 2.07978 A58 2.10179 0.00004 0.00040 0.00005 0.00045 2.10224 A59 2.10421 -0.00006 -0.00034 -0.00009 -0.00043 2.10378 A60 2.07715 0.00002 -0.00006 0.00004 -0.00002 2.07713 A61 2.09668 -0.00000 0.00008 0.00003 0.00011 2.09679 A62 2.09822 -0.00004 0.00031 0.00035 0.00065 2.09887 A63 2.08822 0.00004 -0.00040 -0.00042 -0.00082 2.08740 A64 2.09570 -0.00004 -0.00015 -0.00002 -0.00017 2.09553 A65 2.08888 0.00001 0.00009 -0.00004 0.00004 2.08893 A66 2.09860 0.00002 0.00006 0.00006 0.00013 2.09872 A67 2.10148 0.00000 0.00010 0.00005 0.00014 2.10163 A68 2.08109 0.00002 0.00001 0.00003 0.00004 2.08112 A69 2.10048 -0.00002 -0.00010 -0.00007 -0.00017 2.10031 A70 2.09038 -0.00001 -0.00011 -0.00005 -0.00016 2.09022 A71 2.09567 -0.00000 -0.00004 0.00003 -0.00001 2.09567 A72 2.09711 0.00001 0.00015 0.00001 0.00016 2.09727 A73 2.07954 -0.00018 -0.00348 -0.00261 -0.00610 2.07344 A74 2.11679 0.00018 0.00332 0.00262 0.00596 2.12275 A75 2.08101 0.00001 0.00084 -0.00005 0.00079 2.08180 A76 2.10276 -0.00007 -0.00048 -0.00025 -0.00072 2.10203 A77 2.09937 -0.00001 -0.00138 0.00013 -0.00125 2.09812 A78 2.08094 0.00007 0.00185 0.00011 0.00197 2.08290 A79 2.09644 0.00001 -0.00040 0.00016 -0.00024 2.09620 A80 2.09097 -0.00004 -0.00121 -0.00015 -0.00136 2.08961 A81 2.09567 0.00002 0.00160 -0.00001 0.00158 2.09725 A82 2.09421 0.00004 -0.00021 0.00017 -0.00004 2.09417 A83 2.09068 0.00002 0.00029 -0.00000 0.00028 2.09096 A84 2.09828 -0.00005 -0.00008 -0.00017 -0.00025 2.09803 A85 2.10093 -0.00002 -0.00011 -0.00006 -0.00017 2.10076 A86 2.08604 0.00003 0.00013 0.00024 0.00036 2.08640 A87 2.09618 -0.00001 -0.00001 -0.00017 -0.00018 2.09599 A88 2.09059 0.00003 0.00042 0.00003 0.00044 2.09103 A89 2.09567 -0.00003 -0.00029 -0.00005 -0.00034 2.09533 A90 2.09687 -0.00000 -0.00011 0.00001 -0.00010 2.09677 A91 2.11440 0.00004 0.00038 0.00034 0.00072 2.11512 A92 2.08419 0.00008 -0.00055 -0.00023 -0.00078 2.08342 A93 2.08405 -0.00012 0.00023 -0.00016 0.00006 2.08412 A94 2.10032 0.00006 -0.00028 0.00009 -0.00019 2.10013 A95 2.09512 -0.00004 0.00035 -0.00007 0.00028 2.09540 A96 2.08757 -0.00003 -0.00009 -0.00002 -0.00011 2.08746 A97 2.09650 0.00007 -0.00013 0.00007 -0.00007 2.09643 A98 2.08202 0.00002 0.00030 0.00009 0.00039 2.08240 A99 2.10420 -0.00009 -0.00021 -0.00013 -0.00034 2.10386 A100 2.09334 0.00005 0.00019 0.00010 0.00030 2.09364 A101 2.09284 -0.00006 -0.00002 -0.00021 -0.00023 2.09261 A102 2.09699 0.00001 -0.00017 0.00011 -0.00006 2.09693 A103 2.09763 -0.00000 0.00004 0.00004 0.00008 2.09771 A104 2.08778 -0.00003 0.00019 -0.00025 -0.00006 2.08772 A105 2.09772 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-0.00009 -0.00019 -0.00028 2.09540 A124 2.08392 -0.00001 0.00009 0.00028 0.00036 2.08428 A125 2.09918 0.00004 -0.00009 0.00003 -0.00006 2.09911 A126 2.10005 -0.00003 0.00001 -0.00031 -0.00030 2.09975 D1 1.58854 -0.00004 0.01594 0.00796 0.02387 1.61241 D2 -2.71759 -0.00004 0.01675 0.00826 0.02506 -2.69253 D3 -0.53406 -0.00004 0.01515 0.00836 0.02323 -0.51082 D4 -0.51731 0.00001 0.01945 0.01193 0.03123 -0.48608 D5 1.45974 0.00001 0.02027 0.01223 0.03242 1.49217 D6 -2.63991 0.00001 0.01867 0.01233 0.03059 -2.60932 D7 -2.42707 -0.00000 0.02152 0.01231 0.03362 -2.39345 D8 -0.45001 -0.00001 0.02233 0.01261 0.03481 -0.41520 D9 1.73352 -0.00001 0.02074 0.01271 0.03298 1.76650 D10 -0.06940 -0.00001 -0.02802 -0.01262 -0.04095 -0.11034 D11 3.01263 -0.00004 -0.01675 -0.00445 -0.02252 2.99011 D12 -2.62158 0.00002 0.12092 0.05048 0.17057 -2.45101 D13 1.93654 -0.00010 -0.03051 -0.01411 -0.04437 1.89218 D14 -1.26461 -0.00013 -0.01924 -0.00594 -0.02594 -1.29055 D15 -0.61565 -0.00007 0.11844 0.04899 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1.39126 D34 1.39680 -0.00003 0.00512 -0.00390 0.00115 1.39795 D35 -2.86007 -0.00000 0.00578 -0.00396 0.00191 -2.85817 D36 -0.69930 -0.00008 0.00460 -0.00354 0.00101 -0.69829 D37 -0.65015 -0.00005 0.00436 -0.00382 0.00037 -0.64977 D38 1.37617 -0.00003 0.00502 -0.00388 0.00113 1.37730 D39 -2.74624 -0.00010 0.00384 -0.00346 0.00023 -2.74601 D40 2.78778 0.00002 -0.00315 0.00347 0.00041 2.78818 D41 0.73211 -0.00005 -0.00383 0.00347 -0.00030 0.73181 D42 -1.38419 0.00010 -0.00261 0.00384 0.00156 -1.38263 D43 0.69629 0.00001 -0.00409 0.00409 0.00004 0.69634 D44 -1.35937 -0.00007 -0.00477 0.00410 -0.00066 -1.36003 D45 2.80751 0.00009 -0.00355 0.00446 0.00120 2.80871 D46 -1.32423 0.00000 -0.00517 0.00346 -0.00181 -1.32604 D47 2.90329 -0.00007 -0.00585 0.00347 -0.00252 2.90077 D48 0.78698 0.00009 -0.00463 0.00383 -0.00066 0.78633 D49 0.58345 0.00009 -0.02280 -0.00986 -0.03297 0.55048 D50 2.79778 -0.00011 -0.03990 -0.02587 -0.06621 2.73157 D51 -1.56887 -0.00009 -0.03895 -0.02545 -0.06479 -1.63365 D52 2.71926 0.00010 -0.02231 -0.00879 -0.03109 2.68817 D53 -1.34959 -0.00010 -0.03940 -0.02480 -0.06433 -1.41392 D54 0.56695 -0.00008 -0.03845 -0.02438 -0.06291 0.50404 D55 -1.54211 0.00006 -0.02337 -0.01069 -0.03402 -1.57614 D56 0.67222 -0.00014 -0.04046 -0.02670 -0.06726 0.60496 D57 2.58876 -0.00012 -0.03951 -0.02628 -0.06584 2.52292 D58 0.04130 -0.00002 0.03255 0.01402 0.04718 0.08848 D59 -2.18584 -0.00011 -0.03358 -0.02825 -0.06230 -2.24814 D60 3.12323 -0.00016 0.01330 0.00370 0.01474 3.13797 D61 -2.07362 0.00005 0.04642 0.02585 0.07325 -2.00037 D62 1.98244 -0.00003 -0.01971 -0.01642 -0.03624 1.94619 D63 1.00832 -0.00009 0.02718 0.01553 0.04080 1.04912 D64 2.08669 0.00006 0.04414 0.02575 0.07100 2.15770 D65 -0.14044 -0.00002 -0.02199 -0.01652 -0.03849 -0.17892 D66 -1.11456 -0.00008 0.02490 0.01543 0.03856 -1.07599 D67 -0.93605 0.00007 0.00440 -0.00801 -0.00373 -0.93979 D68 2.32240 0.00001 -0.00268 -0.00763 -0.01043 2.31197 D69 1.30572 0.00008 -0.00665 -0.01606 -0.02251 1.28320 D70 -1.71901 0.00002 -0.01373 -0.01568 -0.02921 -1.74822 D71 -2.79066 0.00013 0.00238 -0.00958 -0.00728 -2.79794 D72 0.46779 0.00007 -0.00470 -0.00920 -0.01398 0.45382 D73 -0.97328 -0.00002 -0.01457 0.00285 -0.01122 -0.98450 D74 2.13287 -0.00003 -0.01267 0.00112 -0.01104 2.12183 D75 3.10942 -0.00019 -0.02073 -0.00540 -0.02646 3.08295 D76 -0.06762 -0.00020 -0.01882 -0.00712 -0.02628 -0.09390 D77 0.90570 -0.00002 -0.01587 0.00180 -0.01424 0.89146 D78 -2.27133 -0.00003 -0.01396 0.00007 -0.01406 -2.28539 D79 1.40548 -0.00003 0.01321 0.00708 0.01907 1.42456 D80 -1.72105 -0.00007 0.00849 0.00698 0.01425 -1.70680 D81 -2.64449 0.00004 0.07832 0.04844 0.12662 -2.51787 D82 0.51216 -0.00000 0.07359 0.04834 0.12180 0.63396 D83 -1.67128 0.00013 0.03166 0.01689 0.04990 -1.62138 D84 1.48537 0.00009 0.02694 0.01679 0.04508 1.53045 D85 3.07598 -0.00003 -0.00560 -0.00072 -0.00631 3.06967 D86 -0.08090 -0.00002 -0.00427 0.00052 -0.00375 -0.08464 D87 0.00707 -0.00002 -0.00065 -0.00041 -0.00106 0.00600 D88 3.13338 -0.00001 0.00067 0.00083 0.00150 3.13488 D89 -3.07259 0.00005 0.00484 0.00211 0.00696 -3.06563 D90 0.09165 0.00005 0.00331 0.00265 0.00597 0.09762 D91 -0.00036 0.00002 -0.00012 0.00178 0.00166 0.00130 D92 -3.11930 0.00002 -0.00165 0.00231 0.00066 -3.11864 D93 -0.00773 0.00001 0.00069 -0.00067 0.00002 -0.00770 D94 3.13240 0.00001 0.00070 -0.00046 0.00024 3.13264 D95 -3.13403 -0.00000 -0.00063 -0.00191 -0.00253 -3.13656 D96 0.00610 -0.00000 -0.00062 -0.00170 -0.00232 0.00378 D97 -0.00570 -0.00001 0.00085 -0.00206 -0.00121 -0.00691 D98 -3.13221 -0.00001 -0.00022 -0.00042 -0.00064 -3.13285 D99 3.11297 -0.00001 0.00242 -0.00261 -0.00019 3.11278 D100 -0.01353 -0.00001 0.00135 -0.00097 0.00038 -0.01315 D101 0.00164 0.00001 0.00004 0.00040 0.00043 0.00207 D102 3.13765 0.00000 -0.00001 0.00012 0.00010 3.13775 D103 -3.13848 0.00001 0.00004 0.00019 0.00022 -3.13826 D104 -0.00247 0.00000 -0.00002 -0.00009 -0.00011 -0.00258 D105 0.00507 -0.00000 -0.00081 0.00097 0.00016 0.00523 D106 -3.13094 0.00000 -0.00076 0.00124 0.00049 -3.13045 D107 3.13151 -0.00001 0.00027 -0.00068 -0.00041 3.13109 D108 -0.00450 -0.00000 0.00032 -0.00040 -0.00008 -0.00459 D109 -3.07764 0.00004 -0.00110 0.00365 0.00255 -3.07509 D110 0.05571 0.00002 -0.00097 0.00317 0.00220 0.05791 D111 -0.01383 0.00004 0.00038 -0.00038 0.00000 -0.01383 D112 3.11951 0.00002 0.00051 -0.00086 -0.00035 3.11916 D113 3.08535 -0.00006 0.00136 -0.00403 -0.00267 3.08268 D114 -0.04397 -0.00002 0.00217 0.00008 0.00224 -0.04172 D115 0.02104 -0.00004 0.00004 0.00009 0.00013 0.02117 D116 -3.10827 0.00000 0.00084 0.00419 0.00504 -3.10323 D117 -0.00051 -0.00001 -0.00067 0.00044 -0.00024 -0.00075 D118 -3.14138 -0.00002 -0.00020 -0.00064 -0.00084 3.14096 D119 -3.13399 0.00000 -0.00080 0.00091 0.00011 -3.13388 D120 0.00833 -0.00000 -0.00032 -0.00017 -0.00050 0.00784 D121 -0.01402 0.00001 -0.00018 0.00016 -0.00003 -0.01404 D122 -3.13786 0.00000 -0.00055 0.00013 -0.00042 -3.13828 D123 3.11537 -0.00003 -0.00098 -0.00392 -0.00490 3.11047 D124 -0.00847 -0.00004 -0.00134 -0.00395 -0.00529 -0.01376 D125 0.00777 -0.00001 0.00053 -0.00019 0.00034 0.00811 D126 -3.14127 0.00000 0.00112 -0.00045 0.00067 -3.14060 D127 -3.13455 -0.00001 0.00005 0.00090 0.00095 -3.13360 D128 -0.00041 0.00001 0.00065 0.00063 0.00128 0.00087 D129 -0.00051 0.00001 -0.00011 -0.00011 -0.00022 -0.00072 D130 -3.13464 -0.00000 -0.00070 0.00016 -0.00054 -3.13518 D131 3.12314 0.00002 0.00026 -0.00008 0.00019 3.12332 D132 -0.01100 0.00001 -0.00033 0.00019 -0.00014 -0.01114 D133 -3.05787 -0.00005 -0.00495 0.00005 -0.00479 -3.06266 D134 0.06675 -0.00006 -0.00492 -0.00040 -0.00523 0.06152 D135 -0.03072 0.00002 0.00227 -0.00014 0.00212 -0.02860 D136 3.09390 0.00002 0.00229 -0.00059 0.00168 3.09558 D137 3.05470 0.00003 0.00452 -0.00078 0.00385 3.05855 D138 -0.07145 0.00002 0.00553 -0.00025 0.00537 -0.06609 D139 0.03007 -0.00003 -0.00219 -0.00024 -0.00243 0.02764 D140 -3.09609 -0.00003 -0.00118 0.00030 -0.00091 -3.09700 D141 0.01161 0.00000 -0.00079 0.00028 -0.00049 0.01112 D142 -3.13574 -0.00001 -0.00108 -0.00033 -0.00141 -3.13714 D143 -3.11319 0.00000 -0.00078 0.00072 -0.00002 -3.11321 D144 0.02265 -0.00001 -0.00107 0.00012 -0.00094 0.02171 D145 -0.01047 0.00001 0.00063 0.00048 0.00113 -0.00935 D146 3.14158 0.00001 -0.00056 0.00018 -0.00038 3.14120 D147 3.11564 0.00002 -0.00041 -0.00005 -0.00042 3.11521 D148 -0.01549 0.00001 -0.00159 -0.00036 -0.00193 -0.01743 D149 0.00834 -0.00002 -0.00082 -0.00004 -0.00087 0.00748 D150 3.13843 -0.00000 0.00020 -0.00050 -0.00031 3.13812 D151 -3.12747 -0.00001 -0.00052 0.00057 0.00006 -3.12741 D152 0.00262 0.00001 0.00050 0.00010 0.00061 0.00323 D153 -0.00892 0.00001 0.00089 -0.00035 0.00054 -0.00838 D154 -3.13900 -0.00000 -0.00013 0.00012 -0.00002 -3.13901 D155 3.12216 0.00001 0.00209 -0.00004 0.00206 3.12421 D156 -0.00792 -0.00000 0.00106 0.00043 0.00150 -0.00642 D157 3.10005 0.00004 0.00183 -0.00031 0.00152 3.10157 D158 -0.06206 0.00002 0.00050 0.00006 0.00056 -0.06150 D159 -0.00610 0.00005 -0.00006 0.00142 0.00135 -0.00475 D160 3.11497 0.00003 -0.00139 0.00179 0.00039 3.11536 D161 -3.09378 -0.00004 -0.00239 0.00071 -0.00169 -3.09546 D162 0.08062 -0.00002 -0.00091 -0.00000 -0.00091 0.07971 D163 0.01300 -0.00005 -0.00052 -0.00098 -0.00149 0.01150 D164 -3.09579 -0.00003 0.00097 -0.00169 -0.00072 -3.09651 D165 -0.00439 -0.00002 0.00035 -0.00087 -0.00052 -0.00491 D166 3.13399 -0.00002 0.00005 -0.00047 -0.00043 3.13357 D167 -3.12555 0.00000 0.00167 -0.00124 0.00043 -3.12512 D168 0.01283 0.00000 0.00136 -0.00084 0.00053 0.01336 D169 -0.00944 0.00002 0.00081 -0.00001 0.00081 -0.00863 D170 -3.13877 0.00001 0.00117 -0.00072 0.00045 -3.13832 D171 3.09893 -0.00000 -0.00068 0.00072 0.00004 3.09896 D172 -0.03040 -0.00001 -0.00033 0.00001 -0.00032 -0.03072 D173 0.00804 -0.00001 -0.00006 -0.00012 -0.00018 0.00786 D174 -3.14126 0.00000 -0.00008 0.00061 0.00053 -3.14073 D175 -3.13034 -0.00001 0.00025 -0.00052 -0.00028 -3.13062 D176 0.00355 0.00001 0.00023 0.00020 0.00043 0.00398 D177 -0.00113 0.00001 -0.00052 0.00056 0.00004 -0.00110 D178 -3.13501 -0.00000 -0.00050 -0.00017 -0.00067 -3.13568 D179 3.12812 0.00002 -0.00088 0.00127 0.00040 3.12852 D180 -0.00576 -0.00000 -0.00086 0.00055 -0.00031 -0.00607 D181 -3.10361 -0.00005 -0.00473 -0.00088 -0.00560 -3.10922 D182 0.01945 0.00001 -0.00135 0.00126 -0.00009 0.01936 D183 0.02283 -0.00000 0.00006 -0.00081 -0.00075 0.02208 D184 -3.13729 0.00005 0.00343 0.00133 0.00476 -3.13253 D185 3.11062 0.00003 0.00449 0.00072 0.00521 3.11583 D186 -0.02169 0.00007 0.00416 0.00291 0.00707 -0.01462 D187 -0.01661 -0.00002 0.00002 0.00061 0.00063 -0.01598 D188 3.13427 0.00002 -0.00031 0.00280 0.00250 3.13676 D189 -0.00927 0.00003 0.00035 0.00077 0.00111 -0.00816 D190 3.13222 0.00002 0.00031 0.00108 0.00139 3.13361 D191 -3.13258 -0.00003 -0.00297 -0.00134 -0.00431 -3.13689 D192 0.00892 -0.00004 -0.00301 -0.00102 -0.00404 0.00488 D193 -0.00327 0.00002 -0.00050 -0.00037 -0.00087 -0.00414 D194 -3.13795 0.00003 0.00042 0.00079 0.00121 -3.13673 D195 3.12910 -0.00002 -0.00018 -0.00255 -0.00273 3.12637 D196 -0.00557 -0.00001 0.00074 -0.00138 -0.00065 -0.00622 D197 -0.01087 -0.00003 -0.00081 -0.00050 -0.00131 -0.01218 D198 3.13982 -0.00003 -0.00103 -0.00011 -0.00114 3.13868 D199 3.13082 -0.00002 -0.00077 -0.00082 -0.00159 3.12923 D200 -0.00168 -0.00002 -0.00099 -0.00043 -0.00141 -0.00309 D201 0.01708 0.00001 0.00089 0.00031 0.00119 0.01827 D202 -3.13362 0.00001 0.00111 -0.00009 0.00102 -3.13260 D203 -3.13146 -0.00000 -0.00003 -0.00086 -0.00089 -3.13235 D204 0.00104 -0.00000 0.00019 -0.00125 -0.00107 -0.00003 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.516171 0.001800 NO RMS Displacement 0.115222 0.001200 NO Predicted change in Energy=-5.620755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487962 -0.209953 -1.121477 2 6 0 -0.818644 -0.386601 -2.853805 3 1 0 -0.636524 -1.456556 -2.995997 4 1 0 -1.624862 -0.115262 -3.541529 5 6 0 0.466430 0.397283 -3.167416 6 1 0 0.548355 0.499738 -4.255388 7 1 0 0.411022 1.417212 -2.767025 8 6 0 1.727947 -0.304520 -2.643780 9 1 0 2.615894 0.058428 -3.167744 10 1 0 1.661289 -1.379563 -2.836015 11 15 0 1.987663 -0.042354 -0.816311 12 46 0 0.036766 0.199836 0.529261 13 6 0 -2.279912 -1.841973 -0.888498 14 6 0 -3.511415 -2.164945 -1.470811 15 6 0 -1.573885 -2.822075 -0.174979 16 6 0 -4.033405 -3.451431 -1.334435 17 1 0 -4.065128 -1.409689 -2.018511 18 6 0 -2.094428 -4.108848 -0.048190 19 1 0 -0.628071 -2.561998 0.294235 20 6 0 -3.326572 -4.423835 -0.625381 21 1 0 -4.993066 -3.692991 -1.781498 22 1 0 -1.545731 -4.859333 0.512502 23 1 0 -3.736987 -5.423313 -0.517827 24 6 0 -2.858272 0.982818 -1.313575 25 6 0 -2.784093 2.003351 -2.272525 26 6 0 -3.953782 0.946449 -0.436769 27 6 0 -3.794041 2.960726 -2.365407 28 1 0 -1.936920 2.064887 -2.947789 29 6 0 -4.964003 1.900043 -0.539773 30 1 0 -4.011262 0.186980 0.333950 31 6 0 -4.888676 2.907949 -1.502061 32 1 0 -3.723731 3.745841 -3.112133 33 1 0 -5.802859 1.860068 0.147725 34 1 0 -5.675455 3.652672 -1.574868 35 6 0 3.020777 -1.468579 -0.337277 36 6 0 2.576555 -2.761880 -0.653628 37 6 0 4.170319 -1.312059 0.446026 38 6 0 3.289752 -3.878145 -0.222631 39 1 0 1.662079 -2.901830 -1.224666 40 6 0 4.881339 -2.432225 0.876711 41 1 0 4.496200 -0.318319 0.729321 42 6 0 4.447746 -3.714609 0.540756 43 1 0 2.938972 -4.873960 -0.476808 44 1 0 5.771895 -2.300253 1.483562 45 1 0 5.002680 -4.583990 0.879989 46 6 0 3.093244 1.414884 -0.805484 47 6 0 4.317841 1.403494 -1.491993 48 6 0 2.691499 2.576762 -0.135182 49 6 0 5.123900 2.539297 -1.511382 50 1 0 4.651188 0.500303 -1.995010 51 6 0 3.497864 3.715957 -0.163316 52 1 0 1.766382 2.570680 0.429214 53 6 0 4.711289 3.699288 -0.849892 54 1 0 6.073248 2.520379 -2.038297 55 1 0 3.179966 4.611419 0.361760 56 1 0 5.339692 4.584877 -0.865935 57 6 0 -1.590351 0.504580 1.727774 58 6 0 -2.303974 -0.538969 2.325088 59 6 0 -2.011980 1.821232 1.947193 60 6 0 -3.434439 -0.273429 3.105756 61 1 0 -1.994044 -1.567849 2.178567 62 6 0 -3.135355 2.089345 2.731687 63 1 0 -1.468915 2.646684 1.496128 64 6 0 -3.857960 1.041301 3.305464 65 1 0 -3.982406 -1.096929 3.557057 66 1 0 -3.451007 3.117806 2.887679 67 1 0 -4.737179 1.247671 3.909283 68 35 0 1.540018 0.449272 2.527065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137946 0.0697094 0.0634647 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5583.8562472525 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5583.6349700322 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25009 LenP2D= 76220. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999727 0.023203 0.001269 0.002277 Ang= 2.68 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36232572 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25009 LenP2D= 76220. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000369798 0.000139354 -0.000197479 2 6 -0.000203247 0.000351992 -0.000004472 3 1 -0.000093493 0.000050945 -0.000065014 4 1 0.000064402 -0.000011859 -0.000120269 5 6 0.000468102 -0.000261357 0.000362690 6 1 -0.000019370 -0.000070653 0.000145018 7 1 0.000025612 0.000064075 0.000011040 8 6 -0.000272539 0.000131957 -0.000105067 9 1 -0.000156353 0.000052363 -0.000109523 10 1 -0.000104112 0.000185457 0.000001719 11 15 -0.000293442 -0.000005420 -0.000155548 12 46 0.000545435 0.000813123 0.000677354 13 6 -0.000714646 -0.000166534 -0.000287514 14 6 0.000170015 -0.000006705 0.000227572 15 6 -0.000175285 0.000107832 -0.000274016 16 6 0.000182777 0.000316337 0.000020835 17 1 0.000191930 0.000045519 -0.000087086 18 6 0.000355170 -0.000095466 0.000107482 19 1 0.000043693 0.000048184 0.000070436 20 6 -0.000353558 -0.000219563 -0.000132031 21 1 -0.000019440 -0.000056599 0.000008921 22 1 -0.000034552 0.000010883 -0.000015243 23 1 0.000027830 0.000021249 0.000025976 24 6 0.000229670 -0.000094478 -0.000166281 25 6 -0.000106485 -0.000080523 -0.000000300 26 6 0.000026804 0.000103222 -0.000035669 27 6 0.000004626 0.000033829 -0.000058601 28 1 -0.000029330 -0.000014376 -0.000044532 29 6 -0.000073866 -0.000153883 0.000030412 30 1 -0.000121429 -0.000047127 0.000120290 31 6 -0.000016972 0.000070587 0.000042418 32 1 0.000010385 -0.000000081 0.000019451 33 1 0.000005925 0.000020909 -0.000032803 34 1 -0.000008925 0.000005456 -0.000030744 35 6 0.000163538 -0.000241310 0.000488116 36 6 -0.000124698 0.000136241 -0.000070994 37 6 0.000189088 -0.000080249 -0.000318799 38 6 0.000054347 -0.000022150 -0.000127249 39 1 -0.000212444 -0.000293654 -0.000042226 40 6 -0.000000356 0.000091231 -0.000048153 41 1 -0.000143703 -0.000106974 0.000128213 42 6 0.000020147 -0.000044323 0.000086775 43 1 -0.000020833 -0.000012854 0.000021304 44 1 0.000035349 -0.000025987 -0.000040499 45 1 -0.000013640 0.000002785 0.000014425 46 6 0.000056766 -0.000144807 -0.000059625 47 6 -0.000003807 -0.000009567 -0.000055642 48 6 -0.000106370 0.000029470 0.000090155 49 6 0.000008320 0.000036066 -0.000048294 50 1 0.000138286 -0.000001782 0.000111042 51 6 0.000173516 -0.000008741 -0.000045213 52 1 0.000112211 -0.000075465 -0.000153586 53 6 -0.000061297 -0.000039842 0.000072159 54 1 0.000013632 -0.000024611 0.000024913 55 1 0.000027832 -0.000018209 0.000028822 56 1 -0.000017974 -0.000029297 0.000014816 57 6 -0.000364581 -0.000778369 -0.000371009 58 6 -0.000147418 0.000046863 -0.000097213 59 6 -0.000248533 -0.000144862 0.000314642 60 6 0.000123418 0.000035684 -0.000023590 61 1 0.000020901 -0.000057348 0.000221994 62 6 0.000194481 0.000094410 -0.000043128 63 1 0.000022191 0.000179239 -0.000003230 64 6 -0.000051804 -0.000085353 -0.000040068 65 1 0.000000360 -0.000013686 0.000023904 66 1 -0.000035705 0.000009649 -0.000010494 67 1 0.000016020 0.000024656 -0.000039406 68 35 0.000257631 0.000284499 0.000047714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813123 RMS 0.000177538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720249 RMS 0.000116857 Search for a local minimum. Step number 69 out of a maximum of 408 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 68 69 DE= -9.35D-05 DEPred=-5.62D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 9.2882D-01 1.3393D+00 Trust test= 1.66D+00 RLast= 4.46D-01 DXMaxT set to 9.29D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 ITU= -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00068 0.00117 0.00188 0.00258 Eigenvalues --- 0.00565 0.00690 0.00771 0.01157 0.01322 Eigenvalues --- 0.01508 0.01617 0.01686 0.01752 0.01833 Eigenvalues --- 0.01946 0.01981 0.02034 0.02049 0.02065 Eigenvalues --- 0.02075 0.02078 0.02093 0.02097 0.02104 Eigenvalues --- 0.02115 0.02119 0.02123 0.02125 0.02131 Eigenvalues --- 0.02132 0.02137 0.02138 0.02139 0.02144 Eigenvalues --- 0.02146 0.02146 0.02148 0.02152 0.02155 Eigenvalues --- 0.02157 0.02160 0.02164 0.02169 0.02174 Eigenvalues --- 0.02185 0.02187 0.02200 0.02211 0.02222 Eigenvalues --- 0.02323 0.02350 0.02377 0.02437 0.02653 Eigenvalues --- 0.02917 0.03117 0.03445 0.04153 0.04408 Eigenvalues --- 0.04591 0.04766 0.05333 0.05713 0.06195 Eigenvalues --- 0.07018 0.07977 0.08168 0.08517 0.08672 Eigenvalues --- 0.08879 0.09357 0.09736 0.10663 0.11168 Eigenvalues --- 0.12281 0.12736 0.13465 0.14477 0.15043 Eigenvalues --- 0.15708 0.15795 0.15904 0.15946 0.15975 Eigenvalues --- 0.15979 0.15985 0.15996 0.15999 0.15999 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16014 Eigenvalues --- 0.16017 0.16037 0.16052 0.16067 0.16071 Eigenvalues --- 0.16129 0.16164 0.16326 0.16559 0.16682 Eigenvalues --- 0.17028 0.17209 0.18098 0.20398 0.21235 Eigenvalues --- 0.21731 0.21903 0.21981 0.21998 0.22006 Eigenvalues --- 0.22018 0.22043 0.22060 0.22091 0.22101 Eigenvalues --- 0.22599 0.22662 0.23250 0.23364 0.23502 Eigenvalues --- 0.23529 0.23880 0.23956 0.24525 0.24836 Eigenvalues --- 0.25517 0.26804 0.28020 0.28540 0.30653 Eigenvalues --- 0.33715 0.33968 0.34087 0.34157 0.34242 Eigenvalues --- 0.34421 0.34574 0.34772 0.35004 0.35042 Eigenvalues --- 0.35086 0.35096 0.35122 0.35143 0.35189 Eigenvalues --- 0.35240 0.35266 0.35267 0.35269 0.35282 Eigenvalues --- 0.35325 0.35446 0.35470 0.35492 0.35506 Eigenvalues --- 0.35596 0.35919 0.35987 0.36264 0.36481 Eigenvalues --- 0.37333 0.38752 0.40813 0.41410 0.41557 Eigenvalues --- 0.41809 0.41857 0.41893 0.41973 0.42122 Eigenvalues --- 0.42523 0.43998 0.44573 0.45166 0.45268 Eigenvalues --- 0.45351 0.45475 0.45558 0.45718 0.45777 Eigenvalues --- 0.45830 0.46042 0.46172 0.46250 0.46288 Eigenvalues --- 0.46360 0.46415 0.46627 0.46690 0.46826 Eigenvalues --- 0.47465 0.51701 1.72060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.08069506D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98617 -0.53861 -0.04889 -0.05868 0.30984 RFO-DIIS coefs: 0.46807 -0.02537 -0.19556 0.30374 -0.20072 Iteration 1 RMS(Cart)= 0.08146370 RMS(Int)= 0.00178529 Iteration 2 RMS(Cart)= 0.00341751 RMS(Int)= 0.00069477 Iteration 3 RMS(Cart)= 0.00003337 RMS(Int)= 0.00069449 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00069449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52532 0.00029 0.00043 -0.00027 0.00051 3.52583 R2 4.31655 -0.00047 -0.00183 -0.00062 -0.00352 4.31303 R3 3.45616 -0.00031 -0.00115 -0.00024 -0.00139 3.45477 R4 3.45223 -0.00010 -0.00003 -0.00097 -0.00100 3.45124 R5 2.06853 -0.00007 -0.00007 0.00002 -0.00006 2.06847 R6 2.06714 -0.00000 0.00009 0.00013 0.00022 2.06736 R7 2.90566 -0.00013 -0.00052 0.00043 0.00054 2.90620 R8 2.07086 0.00006 0.00002 0.00010 0.00012 2.07098 R9 2.07323 0.00002 -0.00019 0.00007 -0.00012 2.07310 R10 2.90191 0.00032 0.00034 0.00116 0.00341 2.90532 R11 2.06553 0.00013 0.00034 0.00012 0.00045 2.06599 R12 2.06760 -0.00014 -0.00020 0.00010 -0.00010 2.06750 R13 3.52312 0.00011 -0.00195 0.00065 -0.00094 3.52218 R14 4.50184 -0.00014 0.00201 0.00015 0.00098 4.50282 R15 3.44890 0.00054 0.00157 0.00022 0.00179 3.45069 R16 3.45668 -0.00039 -0.00035 0.00018 -0.00017 3.45651 R17 3.86208 -0.00020 0.00109 0.00009 0.00117 3.86325 R18 4.74814 -0.00031 -0.00164 -0.00027 -0.00191 4.74623 R19 2.64562 0.00040 0.00057 0.00021 0.00078 2.64640 R20 2.65113 -0.00008 -0.00054 0.00022 -0.00032 2.65081 R21 2.63623 -0.00005 -0.00042 0.00031 -0.00011 2.63612 R22 2.05014 0.00013 0.00019 0.00009 0.00028 2.05042 R23 2.63400 0.00014 0.00044 -0.00024 0.00020 2.63420 R24 2.05482 -0.00008 0.00005 -0.00030 -0.00025 2.05457 R25 2.63747 0.00025 0.00051 -0.00003 0.00047 2.63794 R26 2.05204 -0.00002 0.00002 -0.00007 -0.00005 2.05199 R27 2.63923 -0.00018 -0.00051 0.00006 -0.00045 2.63878 R28 2.05161 0.00001 -0.00004 0.00005 0.00001 2.05162 R29 2.05187 0.00001 -0.00000 0.00001 0.00001 2.05188 R30 2.65005 -0.00009 -0.00022 -0.00001 -0.00024 2.64981 R31 2.65253 -0.00021 -0.00019 -0.00001 -0.00020 2.65233 R32 2.63560 0.00003 0.00012 -0.00001 0.00012 2.63572 R33 2.05056 -0.00000 -0.00018 0.00002 -0.00016 2.05041 R34 2.63242 -0.00008 -0.00024 -0.00003 -0.00028 2.63214 R35 2.04763 0.00001 -0.00060 0.00045 -0.00015 2.04748 R36 2.63641 0.00001 -0.00010 0.00009 -0.00001 2.63639 R37 2.05185 0.00000 -0.00000 0.00001 0.00001 2.05186 R38 2.63720 0.00011 0.00019 0.00003 0.00023 2.63743 R39 2.05097 0.00001 0.00004 -0.00003 0.00001 2.05098 R40 2.05184 0.00001 0.00001 0.00001 0.00002 2.05186 R41 2.65238 -0.00002 -0.00054 -0.00034 -0.00089 2.65149 R42 2.64529 0.00018 0.00169 0.00018 0.00187 2.64716 R43 2.63239 0.00002 0.00061 -0.00000 0.00061 2.63300 R44 2.05445 -0.00028 -0.00103 -0.00019 -0.00122 2.05323 R45 2.63602 -0.00006 -0.00080 0.00004 -0.00076 2.63526 R46 2.04752 -0.00010 -0.00020 -0.00017 -0.00036 2.04716 R47 2.63917 -0.00011 -0.00066 -0.00005 -0.00070 2.63846 R48 2.05216 0.00001 0.00002 0.00000 0.00002 2.05218 R49 2.63573 -0.00004 0.00040 -0.00006 0.00034 2.63607 R50 2.05170 -0.00000 -0.00007 0.00003 -0.00004 2.05166 R51 2.05177 0.00001 0.00005 0.00000 0.00005 2.05182 R52 2.65307 -0.00018 -0.00072 0.00005 -0.00067 2.65240 R53 2.64607 -0.00003 0.00070 -0.00016 0.00054 2.64660 R54 2.63219 -0.00006 0.00003 0.00003 0.00006 2.63225 R55 2.05268 0.00007 -0.00012 0.00015 0.00004 2.05272 R56 2.63803 -0.00011 -0.00030 -0.00009 -0.00039 2.63764 R57 2.04791 0.00018 0.00050 0.00014 0.00064 2.04854 R58 2.64116 -0.00001 -0.00003 -0.00019 -0.00022 2.64094 R59 2.05212 -0.00001 0.00001 -0.00002 -0.00001 2.05212 R60 2.63484 0.00015 0.00012 0.00032 0.00044 2.63528 R61 2.05156 -0.00003 0.00002 -0.00005 -0.00003 2.05153 R62 2.05226 -0.00001 -0.00003 -0.00000 -0.00003 2.05223 R63 2.64226 -0.00003 -0.00031 -0.00011 -0.00041 2.64185 R64 2.64527 -0.00016 -0.00034 0.00028 -0.00006 2.64521 R65 2.64420 0.00013 0.00045 0.00013 0.00058 2.64478 R66 2.04939 0.00019 0.00003 0.00027 0.00030 2.04969 R67 2.63838 0.00013 0.00010 -0.00019 -0.00009 2.63828 R68 2.05255 0.00014 0.00003 0.00012 0.00015 2.05270 R69 2.63735 0.00007 -0.00019 0.00010 -0.00008 2.63727 R70 2.05459 0.00001 -0.00003 0.00005 0.00002 2.05460 R71 2.63871 0.00005 -0.00005 0.00020 0.00015 2.63886 R72 2.05425 0.00001 0.00005 -0.00002 0.00002 2.05427 R73 2.05295 0.00003 0.00003 0.00003 0.00007 2.05302 A1 2.03596 -0.00001 0.00029 0.00018 -0.00115 2.03482 A2 1.76110 0.00022 0.00006 0.00064 0.00049 1.76159 A3 1.80627 0.00014 0.00045 0.00206 0.00397 1.81024 A4 1.93592 -0.00031 0.00369 -0.00157 0.00281 1.93873 A5 2.04829 -0.00013 -0.00441 -0.00128 -0.00551 2.04278 A6 1.84545 0.00018 0.00035 0.00037 0.00029 1.84574 A7 1.84718 -0.00000 -0.00057 -0.00119 -0.00189 1.84529 A8 1.87119 -0.00005 -0.00151 0.00001 -0.00176 1.86943 A9 2.02749 0.00002 0.00237 0.00203 0.00502 2.03251 A10 1.85815 0.00005 0.00039 0.00036 0.00084 1.85900 A11 1.91004 -0.00008 0.00034 -0.00111 -0.00135 1.90869 A12 1.94045 0.00007 -0.00114 -0.00024 -0.00116 1.93929 A13 1.88876 0.00006 -0.00091 -0.00124 -0.00258 1.88618 A14 1.93617 -0.00016 0.00090 -0.00034 0.00010 1.93627 A15 1.96496 0.00014 0.00378 0.00130 0.00654 1.97150 A16 1.85374 0.00005 -0.00068 0.00002 -0.00043 1.85331 A17 1.89637 -0.00006 -0.00175 -0.00045 -0.00265 1.89372 A18 1.91974 -0.00003 -0.00166 0.00060 -0.00149 1.91826 A19 1.93066 0.00016 -0.00087 0.00017 -0.00095 1.92971 A20 1.91674 -0.00008 -0.00059 -0.00059 -0.00078 1.91596 A21 1.96538 -0.00008 -0.00109 0.00074 -0.00064 1.96474 A22 1.86663 -0.00003 0.00036 -0.00020 0.00012 1.86675 A23 1.88601 0.00002 0.00148 -0.00188 -0.00031 1.88570 A24 1.89534 0.00002 0.00083 0.00173 0.00266 1.89800 A25 2.04190 0.00008 0.00082 0.00149 0.00138 2.04327 A26 1.79902 0.00028 0.00389 0.00140 0.00700 1.80602 A27 1.77422 0.00002 -0.00090 -0.00207 -0.00273 1.77149 A28 1.97660 -0.00026 0.02068 -0.00268 0.01842 1.99502 A29 1.99394 -0.00011 -0.02117 0.00130 -0.01929 1.97465 A30 1.85341 0.00005 -0.00531 0.00062 -0.00554 1.84786 A31 1.69130 0.00011 0.00075 -0.00016 0.00381 1.69511 A32 1.48982 -0.00001 0.00224 0.00042 0.00276 1.49258 A33 3.01321 0.00010 0.00869 -0.00230 0.00903 3.02224 A34 3.08469 -0.00015 -0.01484 -0.00021 -0.01488 3.06981 A35 1.54004 -0.00018 -0.00137 0.00220 0.00579 1.54583 A36 1.56604 0.00008 -0.00265 -0.00240 -0.01247 1.55357 A37 2.13385 0.00011 0.00040 0.00068 0.00109 2.13494 A38 2.06040 -0.00016 -0.00050 -0.00029 -0.00078 2.05961 A39 2.08640 0.00006 0.00022 -0.00027 -0.00004 2.08636 A40 2.09581 -0.00008 -0.00026 0.00017 -0.00010 2.09571 A41 2.09248 0.00013 0.00021 0.00062 0.00083 2.09331 A42 2.09482 -0.00005 0.00004 -0.00081 -0.00076 2.09406 A43 2.09817 -0.00005 -0.00002 0.00010 0.00008 2.09825 A44 2.08302 -0.00000 -0.00026 -0.00032 -0.00057 2.08244 A45 2.10179 0.00005 0.00027 0.00022 0.00050 2.10229 A46 2.09749 -0.00005 0.00005 -0.00014 -0.00010 2.09739 A47 2.08930 0.00008 0.00046 -0.00011 0.00035 2.08965 A48 2.09640 -0.00003 -0.00051 0.00025 -0.00026 2.09615 A49 2.09450 0.00004 -0.00011 0.00014 0.00003 2.09453 A50 2.09024 -0.00006 -0.00016 -0.00001 -0.00017 2.09007 A51 2.09834 0.00002 0.00027 -0.00013 0.00014 2.09848 A52 2.09396 0.00008 0.00013 -0.00000 0.00013 2.09409 A53 2.09466 -0.00008 -0.00073 0.00041 -0.00032 2.09434 A54 2.09455 0.00000 0.00061 -0.00041 0.00019 2.09475 A55 2.10293 -0.00001 0.00018 0.00022 0.00040 2.10333 A56 2.09766 -0.00014 -0.00035 -0.00054 -0.00088 2.09678 A57 2.07978 0.00014 0.00018 0.00017 0.00035 2.08014 A58 2.10224 -0.00006 -0.00005 -0.00013 -0.00018 2.10206 A59 2.10378 0.00001 0.00011 -0.00023 -0.00012 2.10366 A60 2.07713 0.00005 -0.00005 0.00035 0.00030 2.07744 A61 2.09679 -0.00001 0.00001 -0.00007 -0.00006 2.09673 A62 2.09887 -0.00017 -0.00082 0.00009 -0.00072 2.09815 A63 2.08740 0.00018 0.00081 -0.00003 0.00078 2.08818 A64 2.09553 -0.00004 -0.00010 0.00002 -0.00008 2.09545 A65 2.08893 0.00002 0.00006 -0.00006 0.00000 2.08893 A66 2.09872 0.00002 0.00004 0.00004 0.00008 2.09880 A67 2.10163 -0.00004 -0.00007 -0.00002 -0.00008 2.10154 A68 2.08112 0.00005 0.00023 -0.00011 0.00012 2.08124 A69 2.10031 -0.00001 -0.00015 0.00011 -0.00004 2.10027 A70 2.09022 0.00001 0.00007 0.00003 0.00009 2.09032 A71 2.09567 -0.00000 -0.00004 -0.00001 -0.00004 2.09562 A72 2.09727 -0.00000 -0.00003 -0.00002 -0.00005 2.09722 A73 2.07344 0.00072 0.00988 -0.00020 0.00970 2.08315 A74 2.12275 -0.00049 -0.00901 0.00019 -0.00879 2.11396 A75 2.08180 -0.00024 -0.00049 -0.00060 -0.00108 2.08072 A76 2.10203 0.00009 -0.00016 0.00062 0.00045 2.10249 A77 2.09812 0.00019 0.00172 0.00006 0.00178 2.09990 A78 2.08290 -0.00028 -0.00154 -0.00069 -0.00222 2.08068 A79 2.09620 0.00012 0.00040 0.00013 0.00052 2.09672 A80 2.08961 0.00010 -0.00020 0.00076 0.00057 2.09018 A81 2.09725 -0.00023 -0.00017 -0.00092 -0.00108 2.09617 A82 2.09417 0.00008 0.00057 -0.00010 0.00047 2.09464 A83 2.09096 -0.00002 -0.00019 -0.00013 -0.00033 2.09064 A84 2.09803 -0.00006 -0.00037 0.00023 -0.00013 2.09790 A85 2.10076 0.00003 -0.00011 0.00025 0.00015 2.10090 A86 2.08640 -0.00002 -0.00002 -0.00029 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0.00346 D177 -0.00110 0.00003 0.00006 0.00082 0.00088 -0.00021 D178 -3.13568 0.00002 0.00082 0.00005 0.00087 -3.13481 D179 3.12852 0.00001 -0.00115 0.00114 -0.00001 3.12851 D180 -0.00607 -0.00000 -0.00039 0.00036 -0.00003 -0.00609 D181 -3.10922 0.00003 0.00116 0.00085 0.00199 -3.10723 D182 0.01936 -0.00003 0.00024 -0.00044 -0.00021 0.01915 D183 0.02208 -0.00004 -0.00151 -0.00029 -0.00179 0.02028 D184 -3.13253 -0.00010 -0.00242 -0.00157 -0.00399 -3.13652 D185 3.11583 -0.00002 -0.00266 0.00009 -0.00259 3.11324 D186 -0.01462 0.00002 -0.00146 -0.00083 -0.00231 -0.01693 D187 -0.01598 0.00003 -0.00022 0.00114 0.00093 -0.01505 D188 3.13676 0.00008 0.00098 0.00022 0.00121 3.13797 D189 -0.00816 -0.00001 0.00196 -0.00111 0.00084 -0.00732 D190 3.13361 -0.00001 0.00072 -0.00029 0.00042 3.13403 D191 -3.13689 0.00005 0.00284 0.00016 0.00300 -3.13389 D192 0.00488 0.00005 0.00160 0.00098 0.00258 0.00746 D193 -0.00414 0.00001 0.00152 -0.00061 0.00090 -0.00324 D194 -3.13673 -0.00001 0.00103 -0.00120 -0.00017 -3.13690 D195 3.12637 -0.00003 0.00033 0.00030 0.00063 3.12700 D196 -0.00622 -0.00005 -0.00015 -0.00028 -0.00044 -0.00666 D197 -0.01218 0.00005 -0.00065 0.00165 0.00100 -0.01118 D198 3.13868 0.00001 -0.00186 0.00152 -0.00034 3.13834 D199 3.12923 0.00005 0.00060 0.00083 0.00142 3.13066 D200 -0.00309 0.00001 -0.00061 0.00070 0.00008 -0.00301 D201 0.01827 -0.00005 -0.00107 -0.00079 -0.00186 0.01640 D202 -3.13260 -0.00001 0.00014 -0.00067 -0.00052 -3.13312 D203 -3.13235 -0.00003 -0.00058 -0.00021 -0.00080 -3.13315 D204 -0.00003 0.00001 0.00063 -0.00008 0.00055 0.00052 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.499240 0.001800 NO RMS Displacement 0.083981 0.001200 NO Predicted change in Energy=-8.826829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.491043 -0.214963 -1.128307 2 6 0 -0.819919 -0.372776 -2.862049 3 1 0 -0.645910 -1.442331 -3.016628 4 1 0 -1.624453 -0.086612 -3.545910 5 6 0 0.471384 0.403586 -3.170140 6 1 0 0.553865 0.508097 -4.257938 7 1 0 0.421415 1.422991 -2.767884 8 6 0 1.734260 -0.302850 -2.650729 9 1 0 2.622436 0.067856 -3.169348 10 1 0 1.669323 -1.375527 -2.856035 11 15 0 1.989789 -0.057570 -0.820835 12 46 0 0.036788 0.136852 0.530343 13 6 0 -2.318142 -1.833015 -0.928095 14 6 0 -3.559721 -2.116469 -1.510589 15 6 0 -1.632254 -2.842262 -0.236226 16 6 0 -4.110353 -3.393075 -1.396411 17 1 0 -4.100352 -1.338057 -2.038884 18 6 0 -2.181928 -4.118948 -0.131093 19 1 0 -0.678764 -2.612498 0.232966 20 6 0 -3.422992 -4.394680 -0.708686 21 1 0 -5.077360 -3.604304 -1.842936 22 1 0 -1.648259 -4.892170 0.412976 23 1 0 -3.856037 -5.386272 -0.618161 24 6 0 -2.834224 1.011379 -1.293761 25 6 0 -2.737340 2.051544 -2.229119 26 6 0 -3.929346 0.979702 -0.416455 27 6 0 -3.724563 3.034424 -2.297667 28 1 0 -1.889815 2.108597 -2.904200 29 6 0 -4.916275 1.959492 -0.494356 30 1 0 -4.003520 0.202920 0.335235 31 6 0 -4.818325 2.987829 -1.432873 32 1 0 -3.637052 3.834599 -3.026377 33 1 0 -5.754561 1.923647 0.194072 34 1 0 -5.586848 3.753015 -1.485959 35 6 0 3.090916 -1.438112 -0.356072 36 6 0 2.748533 -2.746632 -0.729255 37 6 0 4.197941 -1.232245 0.477232 38 6 0 3.518613 -3.826983 -0.303615 39 1 0 1.869709 -2.930231 -1.341214 40 6 0 4.966156 -2.316088 0.901285 41 1 0 4.446480 -0.229487 0.803208 42 6 0 4.633091 -3.612863 0.509716 43 1 0 3.246076 -4.834775 -0.602624 44 1 0 5.821935 -2.145201 1.547170 45 1 0 5.232432 -4.454344 0.843799 46 6 0 3.033136 1.444586 -0.796483 47 6 0 4.263852 1.485972 -1.470048 48 6 0 2.576034 2.587596 -0.128616 49 6 0 5.022101 2.654398 -1.478831 50 1 0 4.638727 0.598396 -1.971668 51 6 0 3.334002 3.759503 -0.146408 52 1 0 1.646274 2.541960 0.426914 53 6 0 4.554698 3.794666 -0.819743 54 1 0 5.976839 2.675861 -1.995809 55 1 0 2.973414 4.639654 0.376935 56 1 0 5.146124 4.705454 -0.827250 57 6 0 -1.584004 0.429500 1.741433 58 6 0 -2.314073 -0.616352 2.313811 59 6 0 -1.985360 1.747020 1.991338 60 6 0 -3.439892 -0.351256 3.101860 61 1 0 -2.022626 -1.646677 2.140757 62 6 0 -3.104341 2.014555 2.782196 63 1 0 -1.430187 2.574648 1.559202 64 6 0 -3.842459 0.964868 3.332957 65 1 0 -4.000613 -1.176561 3.533804 66 1 0 -3.403766 3.044011 2.961905 67 1 0 -4.718069 1.171061 3.942120 68 35 0 1.526414 0.382829 2.537487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1136814 0.0695992 0.0634954 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5581.7296993374 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5581.5087266847 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24992 LenP2D= 76178. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 -0.009314 -0.000311 -0.003664 Ang= -1.15 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36228966 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24992 LenP2D= 76178. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000156641 -0.000113099 0.000039436 2 6 -0.000248711 0.000118869 -0.000080585 3 1 0.000020177 -0.000028483 0.000031282 4 1 -0.000019908 0.000054877 -0.000005140 5 6 -0.000043993 -0.000356608 0.000027253 6 1 -0.000060115 -0.000037779 0.000042670 7 1 -0.000048817 0.000005325 -0.000044424 8 6 0.000313552 0.000113244 -0.000124550 9 1 -0.000017320 0.000049456 -0.000068619 10 1 0.000037123 0.000098368 0.000016488 11 15 -0.000124560 -0.000190600 -0.000159617 12 46 0.000364104 0.000541303 -0.000332725 13 6 -0.000177605 -0.000185601 -0.000002078 14 6 0.000160520 -0.000056908 0.000107793 15 6 0.000010038 0.000093900 -0.000002977 16 6 0.000039930 0.000117922 -0.000091963 17 1 -0.000049683 0.000028403 0.000000769 18 6 0.000124682 -0.000054071 0.000019564 19 1 -0.000056504 0.000009146 0.000011708 20 6 -0.000121755 -0.000048100 -0.000038413 21 1 -0.000006723 -0.000026567 0.000017163 22 1 -0.000004409 -0.000000623 -0.000010628 23 1 0.000012821 0.000009566 0.000020495 24 6 0.000096909 0.000032706 0.000046169 25 6 -0.000068835 -0.000029108 0.000005448 26 6 -0.000043209 0.000045141 -0.000081864 27 6 -0.000035466 0.000030276 -0.000019096 28 1 -0.000043651 -0.000002224 0.000046615 29 6 0.000049732 0.000004198 0.000043895 30 1 -0.000052031 -0.000095817 0.000012077 31 6 0.000008473 -0.000008009 0.000032075 32 1 0.000012509 -0.000000314 0.000006326 33 1 0.000006125 0.000020282 -0.000002726 34 1 -0.000003380 -0.000003370 -0.000016195 35 6 0.000028314 0.000069935 0.000470800 36 6 -0.000040985 -0.000038419 -0.000248025 37 6 0.000197727 0.000045731 -0.000237851 38 6 0.000022328 -0.000030478 0.000006145 39 1 0.000126350 -0.000105021 -0.000010996 40 6 0.000014009 0.000050868 -0.000018492 41 1 -0.000003875 0.000045893 0.000077021 42 6 0.000019109 -0.000005976 0.000038366 43 1 -0.000009701 0.000010950 0.000008656 44 1 0.000008178 -0.000004624 -0.000009792 45 1 -0.000003873 0.000004725 -0.000005930 46 6 0.000188164 0.000052369 -0.000268931 47 6 -0.000022152 0.000014060 0.000027258 48 6 -0.000055483 -0.000173045 0.000107948 49 6 -0.000001379 0.000011297 0.000065097 50 1 0.000024294 -0.000041811 0.000083084 51 6 -0.000064586 0.000053129 0.000003214 52 1 -0.000044148 -0.000031820 0.000058756 53 6 0.000069756 0.000016276 -0.000016331 54 1 0.000000070 -0.000004041 -0.000006127 55 1 -0.000005115 -0.000000133 0.000007040 56 1 -0.000003541 -0.000017879 -0.000012159 57 6 -0.000064870 -0.000221863 0.000084626 58 6 -0.000028829 -0.000014380 -0.000010496 59 6 -0.000092107 -0.000047725 0.000017829 60 6 -0.000011430 0.000040860 0.000027991 61 1 -0.000008189 -0.000002839 0.000024204 62 6 0.000072004 0.000001134 -0.000085358 63 1 0.000029147 0.000052734 0.000009426 64 6 -0.000009712 -0.000017726 0.000035570 65 1 0.000003546 0.000002539 0.000020959 66 1 -0.000017225 -0.000001188 0.000001338 67 1 -0.000001155 -0.000006073 -0.000018244 68 35 -0.000188018 0.000156842 0.000327780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541303 RMS 0.000102676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493568 RMS 0.000084419 Search for a local minimum. Step number 70 out of a maximum of 408 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 65 66 67 68 69 70 DE= 3.61D-05 DEPred=-8.83D-06 R=-4.09D+00 Trust test=-4.09D+00 RLast= 4.05D-01 DXMaxT set to 4.64D-01 ITU= -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 ITU= 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00031 0.00184 0.00244 0.00273 Eigenvalues --- 0.00548 0.00686 0.00701 0.01171 0.01323 Eigenvalues --- 0.01458 0.01640 0.01648 0.01747 0.01846 Eigenvalues --- 0.01952 0.01977 0.02025 0.02052 0.02070 Eigenvalues --- 0.02075 0.02077 0.02087 0.02093 0.02104 Eigenvalues --- 0.02108 0.02117 0.02123 0.02127 0.02129 Eigenvalues --- 0.02133 0.02134 0.02136 0.02139 0.02143 Eigenvalues --- 0.02143 0.02146 0.02147 0.02149 0.02153 Eigenvalues --- 0.02156 0.02161 0.02166 0.02170 0.02176 Eigenvalues --- 0.02185 0.02188 0.02204 0.02212 0.02254 Eigenvalues --- 0.02324 0.02330 0.02437 0.02497 0.02643 Eigenvalues --- 0.02927 0.03208 0.03445 0.04176 0.04363 Eigenvalues --- 0.04573 0.04781 0.05089 0.05797 0.06367 Eigenvalues --- 0.07037 0.07933 0.08217 0.08549 0.08885 Eigenvalues --- 0.08950 0.09336 0.09519 0.10833 0.10908 Eigenvalues --- 0.12388 0.12767 0.13539 0.14595 0.14970 Eigenvalues --- 0.15588 0.15827 0.15909 0.15935 0.15975 Eigenvalues --- 0.15984 0.15993 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16036 0.16065 0.16070 0.16093 Eigenvalues --- 0.16133 0.16191 0.16461 0.16565 0.16639 Eigenvalues --- 0.17031 0.18165 0.18768 0.20812 0.21329 Eigenvalues --- 0.21605 0.21890 0.21977 0.21998 0.22010 Eigenvalues --- 0.22023 0.22039 0.22060 0.22102 0.22129 Eigenvalues --- 0.22448 0.22692 0.23060 0.23352 0.23497 Eigenvalues --- 0.23607 0.23775 0.23974 0.24594 0.24974 Eigenvalues --- 0.25657 0.26854 0.27667 0.29006 0.31131 Eigenvalues --- 0.33659 0.34001 0.34076 0.34220 0.34241 Eigenvalues --- 0.34552 0.34766 0.34948 0.35010 0.35046 Eigenvalues --- 0.35094 0.35104 0.35117 0.35145 0.35187 Eigenvalues --- 0.35240 0.35266 0.35268 0.35273 0.35282 Eigenvalues --- 0.35363 0.35441 0.35470 0.35493 0.35567 Eigenvalues --- 0.35708 0.35955 0.36197 0.36369 0.36488 Eigenvalues --- 0.37620 0.39853 0.40828 0.41347 0.41559 Eigenvalues --- 0.41833 0.41881 0.41963 0.42102 0.42178 Eigenvalues --- 0.42543 0.44040 0.44602 0.45032 0.45266 Eigenvalues --- 0.45311 0.45451 0.45587 0.45730 0.45778 Eigenvalues --- 0.45909 0.46026 0.46246 0.46277 0.46316 Eigenvalues --- 0.46392 0.46420 0.46612 0.46730 0.46921 Eigenvalues --- 0.49493 0.55280 1.86984 Eigenvalue 1 is 4.51D-05 Eigenvector: D81 D82 D56 D57 D53 1 0.35585 0.34651 -0.21683 -0.20866 -0.20225 D50 D12 D54 D59 D51 1 -0.19946 0.19772 -0.19408 -0.19377 -0.19130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.46221412D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 EnCoef did 7 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30912 0.59139 0.00000 0.00000 0.00000 En-DIIS coefs: 0.09948 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.19812721 RMS(Int)= 0.00773231 Iteration 2 RMS(Cart)= 0.03943682 RMS(Int)= 0.00057931 Iteration 3 RMS(Cart)= 0.00039725 RMS(Int)= 0.00051074 Iteration 4 RMS(Cart)= 0.00000713 RMS(Int)= 0.00051074 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52583 -0.00002 -0.00046 0.00391 0.00321 3.52904 R2 4.31303 -0.00017 0.00195 -0.00345 -0.00078 4.31225 R3 3.45477 0.00006 0.00073 -0.00044 0.00028 3.45506 R4 3.45124 -0.00008 0.00041 0.00073 0.00114 3.45238 R5 2.06847 0.00004 0.00006 -0.00077 -0.00070 2.06777 R6 2.06736 0.00002 -0.00010 -0.00039 -0.00049 2.06687 R7 2.90620 -0.00031 -0.00042 0.00083 0.00009 2.90629 R8 2.07098 0.00001 -0.00006 -0.00007 -0.00013 2.07085 R9 2.07310 0.00004 0.00009 -0.00122 -0.00113 2.07198 R10 2.90532 -0.00049 -0.00224 0.00740 0.00366 2.90898 R11 2.06599 0.00002 -0.00026 -0.00086 -0.00112 2.06486 R12 2.06750 -0.00005 0.00005 0.00024 0.00029 2.06780 R13 3.52218 -0.00018 0.00006 0.01141 0.01117 3.53336 R14 4.50282 -0.00038 -0.00103 -0.00677 -0.00691 4.49592 R15 3.45069 -0.00021 -0.00136 0.00686 0.00550 3.45619 R16 3.45651 -0.00014 0.00006 -0.00130 -0.00124 3.45527 R17 3.86325 -0.00012 -0.00046 0.00165 0.00119 3.86444 R18 4.74623 -0.00018 0.00095 0.00081 0.00175 4.74798 R19 2.64640 0.00010 -0.00040 -0.00075 -0.00115 2.64525 R20 2.65081 -0.00006 0.00017 0.00091 0.00108 2.65189 R21 2.63612 -0.00008 0.00005 0.00049 0.00054 2.63666 R22 2.05042 0.00000 -0.00015 0.00035 0.00020 2.05063 R23 2.63420 0.00006 -0.00014 0.00007 -0.00007 2.63413 R24 2.05457 0.00004 0.00015 0.00024 0.00039 2.05496 R25 2.63794 0.00006 -0.00024 -0.00050 -0.00075 2.63719 R26 2.05199 -0.00000 0.00003 0.00007 0.00010 2.05209 R27 2.63878 -0.00006 0.00023 0.00072 0.00095 2.63973 R28 2.05162 0.00000 -0.00001 -0.00007 -0.00008 2.05155 R29 2.05188 0.00001 -0.00001 0.00001 0.00000 2.05188 R30 2.64981 -0.00002 0.00015 -0.00044 -0.00029 2.64952 R31 2.65233 -0.00004 0.00015 -0.00121 -0.00106 2.65127 R32 2.63572 0.00001 -0.00005 -0.00008 -0.00013 2.63558 R33 2.05041 0.00006 0.00006 0.00050 0.00056 2.05096 R34 2.63214 0.00003 0.00015 -0.00018 -0.00003 2.63212 R35 2.04748 0.00009 0.00011 -0.00162 -0.00151 2.04597 R36 2.63639 0.00004 0.00001 -0.00024 -0.00024 2.63616 R37 2.05186 -0.00000 -0.00000 -0.00001 -0.00001 2.05185 R38 2.63743 0.00003 -0.00012 0.00011 -0.00001 2.63742 R39 2.05098 -0.00000 -0.00000 0.00007 0.00007 2.05105 R40 2.05186 0.00000 -0.00001 0.00002 0.00001 2.05187 R41 2.65149 -0.00007 0.00038 0.00190 0.00228 2.65378 R42 2.64716 -0.00014 -0.00102 -0.00187 -0.00290 2.64426 R43 2.63300 0.00000 -0.00035 -0.00114 -0.00149 2.63151 R44 2.05323 0.00007 0.00073 -0.00095 -0.00022 2.05301 R45 2.63526 -0.00004 0.00041 0.00071 0.00112 2.63638 R46 2.04716 -0.00003 0.00015 0.00149 0.00165 2.04880 R47 2.63846 -0.00000 0.00040 0.00076 0.00115 2.63961 R48 2.05218 -0.00000 -0.00002 0.00025 0.00023 2.05241 R49 2.63607 0.00004 -0.00021 -0.00006 -0.00027 2.63580 R50 2.05166 -0.00000 0.00002 -0.00018 -0.00016 2.05150 R51 2.05182 -0.00000 -0.00003 0.00010 0.00006 2.05188 R52 2.65240 0.00002 0.00044 -0.00126 -0.00081 2.65159 R53 2.64660 -0.00025 -0.00037 0.00453 0.00416 2.65076 R54 2.63225 -0.00001 -0.00006 0.00064 0.00057 2.63282 R55 2.05272 0.00008 0.00001 -0.00106 -0.00105 2.05167 R56 2.63764 0.00004 0.00025 -0.00112 -0.00087 2.63677 R57 2.04854 -0.00005 -0.00038 -0.00023 -0.00061 2.04794 R58 2.64094 0.00005 0.00017 -0.00129 -0.00113 2.63980 R59 2.05212 -0.00001 0.00000 0.00002 0.00002 2.05213 R60 2.63528 -0.00003 -0.00028 0.00101 0.00072 2.63600 R61 2.05153 -0.00000 0.00002 -0.00007 -0.00005 2.05148 R62 2.05223 -0.00000 0.00002 0.00002 0.00004 2.05226 R63 2.64185 -0.00004 0.00032 -0.00293 -0.00260 2.63925 R64 2.64521 0.00001 0.00017 -0.00163 -0.00146 2.64375 R65 2.64478 -0.00006 -0.00033 0.00151 0.00117 2.64596 R66 2.04969 0.00002 -0.00014 -0.00041 -0.00054 2.04914 R67 2.63828 0.00009 0.00007 -0.00070 -0.00062 2.63766 R68 2.05270 0.00002 -0.00007 0.00005 -0.00002 2.05268 R69 2.63727 -0.00001 0.00004 -0.00056 -0.00052 2.63675 R70 2.05460 0.00000 -0.00001 -0.00013 -0.00014 2.05447 R71 2.63886 0.00002 -0.00007 -0.00024 -0.00031 2.63855 R72 2.05427 -0.00001 -0.00001 0.00023 0.00021 2.05449 R73 2.05302 0.00001 -0.00003 0.00002 -0.00001 2.05301 A1 2.03482 0.00001 0.00041 0.00340 0.00463 2.03945 A2 1.76159 -0.00001 -0.00033 -0.00203 -0.00197 1.75962 A3 1.81024 -0.00006 -0.00216 0.00479 0.00142 1.81166 A4 1.93873 -0.00003 -0.00114 -0.01839 -0.02004 1.91869 A5 2.04278 0.00003 0.00265 0.01283 0.01545 2.05822 A6 1.84574 0.00006 0.00013 -0.00214 -0.00169 1.84405 A7 1.84529 -0.00001 0.00092 -0.00029 0.00074 1.84603 A8 1.86943 0.00001 0.00097 -0.00094 0.00036 1.86979 A9 2.03251 0.00004 -0.00255 -0.00104 -0.00425 2.02826 A10 1.85900 0.00001 -0.00056 0.00191 0.00125 1.86025 A11 1.90869 -0.00004 0.00070 0.00245 0.00377 1.91247 A12 1.93929 -0.00001 0.00064 -0.00178 -0.00139 1.93790 A13 1.88618 0.00006 0.00147 -0.00130 0.00042 1.88660 A14 1.93627 0.00009 0.00012 -0.00581 -0.00543 1.93085 A15 1.97150 -0.00015 -0.00369 0.00867 0.00413 1.97563 A16 1.85331 -0.00000 0.00021 0.00096 0.00105 1.85436 A17 1.89372 -0.00001 0.00150 -0.00136 0.00048 1.89419 A18 1.91826 0.00002 0.00067 -0.00154 -0.00068 1.91758 A19 1.92971 -0.00001 0.00053 -0.00512 -0.00429 1.92542 A20 1.91596 -0.00007 0.00038 0.01185 0.01201 1.92797 A21 1.96474 0.00002 -0.00008 0.00844 0.00829 1.97303 A22 1.86675 0.00003 -0.00014 -0.00449 -0.00467 1.86208 A23 1.88570 -0.00006 0.00043 -0.00286 -0.00241 1.88329 A24 1.89800 0.00009 -0.00116 -0.00877 -0.00999 1.88801 A25 2.04327 0.00008 -0.00037 0.00501 0.00419 2.04746 A26 1.80602 0.00019 -0.00377 -0.00004 -0.00536 1.80067 A27 1.77149 -0.00018 0.00132 0.01694 0.01764 1.78913 A28 1.99502 -0.00029 -0.00963 -0.05531 -0.06494 1.93008 A29 1.97465 0.00016 0.00928 0.03611 0.04454 2.01919 A30 1.84786 0.00005 0.00360 0.00222 0.00681 1.85467 A31 1.69511 -0.00014 -0.00216 -0.00199 -0.00652 1.68859 A32 1.49258 -0.00007 -0.00160 -0.00051 -0.00354 1.48904 A33 3.02224 0.00040 -0.00260 -0.03240 -0.03390 2.98834 A34 3.06981 0.00032 0.00722 0.01956 0.02614 3.09595 A35 1.54583 -0.00020 -0.00503 0.02328 0.01628 1.56211 A36 1.55357 0.00038 0.00876 -0.02089 -0.00686 1.54671 A37 2.13494 -0.00006 -0.00017 -0.00514 -0.00531 2.12963 A38 2.05961 0.00005 0.00005 0.00382 0.00387 2.06348 A39 2.08636 0.00002 -0.00001 0.00107 0.00106 2.08742 A40 2.09571 -0.00000 0.00002 0.00008 0.00010 2.09581 A41 2.09331 -0.00005 -0.00044 0.00104 0.00060 2.09391 A42 2.09406 0.00005 0.00044 -0.00112 -0.00069 2.09337 A43 2.09825 -0.00003 0.00002 -0.00157 -0.00155 2.09670 A44 2.08244 0.00001 0.00026 0.00113 0.00139 2.08383 A45 2.10229 0.00002 -0.00028 0.00044 0.00016 2.10245 A46 2.09739 -0.00002 0.00009 -0.00047 -0.00038 2.09701 A47 2.08965 0.00004 -0.00018 -0.00046 -0.00064 2.08901 A48 2.09615 -0.00002 0.00009 0.00093 0.00101 2.09716 A49 2.09453 0.00000 -0.00005 0.00071 0.00066 2.09519 A50 2.09007 -0.00001 0.00010 -0.00022 -0.00012 2.08995 A51 2.09848 0.00001 -0.00005 -0.00051 -0.00057 2.09791 A52 2.09409 0.00003 -0.00008 0.00018 0.00011 2.09419 A53 2.09434 -0.00004 0.00014 -0.00001 0.00014 2.09447 A54 2.09475 0.00001 -0.00006 -0.00019 -0.00026 2.09449 A55 2.10333 -0.00016 0.00001 -0.00429 -0.00428 2.09905 A56 2.09678 0.00006 0.00028 0.00348 0.00375 2.10053 A57 2.08014 0.00010 -0.00020 0.00012 -0.00008 2.08006 A58 2.10206 -0.00004 0.00008 0.00061 0.00069 2.10274 A59 2.10366 -0.00000 0.00014 -0.00114 -0.00100 2.10266 A60 2.07744 0.00004 -0.00021 0.00050 0.00028 2.07772 A61 2.09673 -0.00005 0.00004 -0.00031 -0.00028 2.09645 A62 2.09815 -0.00004 0.00032 0.00070 0.00099 2.09914 A63 2.08818 0.00010 -0.00035 -0.00057 -0.00094 2.08724 A64 2.09545 -0.00002 0.00007 -0.00061 -0.00054 2.09491 A65 2.08893 0.00002 -0.00001 0.00012 0.00011 2.08904 A66 2.09880 0.00000 -0.00006 0.00049 0.00043 2.09923 A67 2.10154 -0.00002 0.00004 0.00048 0.00052 2.10206 A68 2.08124 0.00003 -0.00006 0.00010 0.00003 2.08128 A69 2.10027 -0.00001 0.00003 -0.00053 -0.00051 2.09976 A70 2.09032 0.00003 -0.00005 -0.00019 -0.00024 2.09007 A71 2.09562 -0.00001 0.00003 -0.00031 -0.00028 2.09534 A72 2.09722 -0.00002 0.00002 0.00052 0.00053 2.09776 A73 2.08315 0.00034 -0.00524 -0.01570 -0.02093 2.06222 A74 2.11396 -0.00045 0.00462 0.01327 0.01787 2.13183 A75 2.08072 0.00010 0.00055 0.00165 0.00221 2.08293 A76 2.10249 -0.00004 -0.00022 -0.00102 -0.00123 2.10125 A77 2.09990 0.00009 -0.00087 -0.00421 -0.00509 2.09481 A78 2.08068 -0.00005 0.00109 0.00518 0.00626 2.08694 A79 2.09672 -0.00003 -0.00025 -0.00073 -0.00098 2.09574 A80 2.09018 -0.00003 -0.00017 -0.00183 -0.00200 2.08818 A81 2.09617 0.00005 0.00042 0.00262 0.00304 2.09921 A82 2.09464 -0.00002 -0.00025 -0.00045 -0.00070 2.09394 A83 2.09064 0.00001 0.00017 0.00154 0.00171 2.09235 A84 2.09790 0.00001 0.00008 -0.00109 -0.00102 2.09688 A85 2.10090 -0.00001 -0.00010 -0.00054 -0.00064 2.10026 A86 2.08609 0.00000 0.00017 0.00109 0.00125 2.08735 A87 2.09615 0.00001 -0.00006 -0.00054 -0.00060 2.09555 A88 2.09055 0.00000 0.00024 0.00107 0.00131 2.09186 A89 2.09554 0.00001 -0.00009 -0.00098 -0.00107 2.09447 A90 2.09705 -0.00001 -0.00015 -0.00010 -0.00025 2.09679 A91 2.11529 -0.00019 -0.00006 0.00432 0.00421 2.11950 A92 2.08337 0.00011 0.00005 -0.00205 -0.00205 2.08132 A93 2.08399 0.00009 0.00003 -0.00178 -0.00177 2.08222 A94 2.10026 -0.00003 -0.00004 0.00136 0.00133 2.10159 A95 2.09453 -0.00003 0.00051 0.00228 0.00278 2.09731 A96 2.08821 0.00006 -0.00048 -0.00369 -0.00417 2.08403 A97 2.09661 -0.00001 -0.00007 -0.00025 -0.00032 2.09629 A98 2.08283 -0.00005 -0.00033 0.00323 0.00288 2.08570 A99 2.10323 0.00006 0.00041 -0.00328 -0.00289 2.10034 A100 2.09368 -0.00004 -0.00005 0.00041 0.00036 2.09404 A101 2.09229 0.00003 0.00021 -0.00154 -0.00133 2.09096 A102 2.09721 0.00001 -0.00016 0.00113 0.00097 2.09819 A103 2.09749 -0.00001 0.00012 0.00100 0.00113 2.09862 A104 2.08769 0.00001 -0.00001 -0.00078 -0.00079 2.08690 A105 2.09794 0.00000 -0.00010 -0.00025 -0.00036 2.09758 A106 2.09428 0.00001 0.00000 -0.00078 -0.00078 2.09350 A107 2.09311 0.00000 0.00004 0.00031 0.00036 2.09347 A108 2.09577 -0.00001 -0.00005 0.00047 0.00042 2.09620 A109 2.15254 -0.00024 -0.00245 0.00995 0.00748 2.16002 A110 2.05762 0.00021 0.00264 -0.01197 -0.00934 2.04828 A111 2.07294 0.00003 -0.00017 0.00211 0.00193 2.07487 A112 2.10472 0.00002 0.00018 -0.00092 -0.00075 2.10396 A113 2.10017 -0.00002 -0.00022 -0.00058 -0.00081 2.09936 A114 2.07820 0.00000 0.00005 0.00161 0.00165 2.07985 A115 2.10750 -0.00004 -0.00009 -0.00069 -0.00078 2.10672 A116 2.09390 0.00005 -0.00017 -0.00116 -0.00133 2.09257 A117 2.08173 -0.00000 0.00026 0.00181 0.00207 2.08379 A118 2.09891 0.00001 -0.00006 -0.00064 -0.00069 2.09822 A119 2.08837 -0.00002 0.00012 0.00060 0.00072 2.08909 A120 2.09590 0.00001 -0.00006 0.00003 -0.00003 2.09588 A121 2.09789 -0.00002 0.00009 -0.00027 -0.00019 2.09770 A122 2.08964 -0.00000 0.00002 0.00116 0.00117 2.09082 A123 2.09562 0.00002 -0.00010 -0.00090 -0.00100 2.09462 A124 2.08417 0.00001 0.00003 0.00051 0.00053 2.08470 A125 2.09940 -0.00001 -0.00014 0.00077 0.00063 2.10002 A126 2.09960 -0.00000 0.00011 -0.00127 -0.00116 2.09844 D1 1.60045 0.00002 0.00432 0.02853 0.03271 1.63316 D2 -2.70517 0.00003 0.00453 0.03016 0.03462 -2.67055 D3 -0.52282 0.00005 0.00434 0.02626 0.03000 -0.49281 D4 -0.50125 0.00006 0.00574 0.05084 0.05635 -0.44490 D5 1.47631 0.00007 0.00595 0.05247 0.05827 1.53458 D6 -2.62452 0.00009 0.00576 0.04857 0.05365 -2.57087 D7 -2.41024 0.00002 0.00633 0.05241 0.05839 -2.35185 D8 -0.43267 0.00003 0.00654 0.05403 0.06031 -0.37237 D9 1.74968 0.00005 0.00635 0.05014 0.05569 1.80537 D10 -0.08525 -0.00010 -0.01065 -0.04817 -0.05860 -0.14385 D11 3.00103 0.00015 -0.00414 -0.02462 -0.03143 2.96961 D12 -2.63639 0.00005 0.09613 0.03873 0.13385 -2.50254 D13 1.91921 -0.00013 -0.01163 -0.06199 -0.07266 1.84654 D14 -1.27770 0.00012 -0.00513 -0.03844 -0.04549 -1.32319 D15 -0.63193 0.00002 0.09514 0.02490 0.11978 -0.51215 D16 -2.24227 -0.00005 -0.01038 -0.07045 -0.08007 -2.32235 D17 0.84401 0.00020 -0.00388 -0.04690 -0.05290 0.79111 D18 1.48977 0.00010 0.09639 0.01645 0.11237 1.60215 D19 -1.34455 0.00001 0.00229 0.04108 0.04412 -1.30043 D20 1.72429 0.00001 0.00049 0.03710 0.03835 1.76263 D21 2.76987 0.00002 0.00257 0.04741 0.04956 2.81943 D22 -0.44448 0.00002 0.00077 0.04343 0.04378 -0.40070 D23 0.53666 -0.00004 -0.00011 0.04490 0.04446 0.58112 D24 -2.67769 -0.00004 -0.00191 0.04092 0.03869 -2.63901 D25 -0.57498 0.00001 0.00234 -0.03975 -0.03752 -0.61251 D26 2.64958 0.00001 0.00092 -0.03015 -0.02935 2.62022 D27 1.69273 -0.00001 0.00300 -0.02143 -0.01810 1.67463 D28 -1.36590 -0.00001 0.00157 -0.01184 -0.00993 -1.37583 D29 -2.42092 0.00002 0.00343 -0.03855 -0.03533 -2.45625 D30 0.80364 0.00002 0.00201 -0.02896 -0.02716 0.77648 D31 -2.80428 -0.00006 0.00513 -0.00509 0.00008 -2.80420 D32 -0.77919 0.00001 0.00631 -0.00789 -0.00140 -0.78059 D33 1.38366 0.00000 0.00455 -0.00791 -0.00339 1.38027 D34 1.38943 -0.00004 0.00513 -0.00589 -0.00087 1.38855 D35 -2.86867 0.00003 0.00631 -0.00869 -0.00235 -2.87102 D36 -0.70582 0.00002 0.00455 -0.00871 -0.00434 -0.71016 D37 -0.65781 -0.00003 0.00500 -0.00869 -0.00391 -0.66172 D38 1.36728 0.00005 0.00619 -0.01148 -0.00539 1.36190 D39 -2.75306 0.00004 0.00443 -0.01151 -0.00737 -2.76043 D40 2.79665 -0.00000 -0.00483 0.03306 0.02823 2.82488 D41 0.74119 0.00001 -0.00522 0.03440 0.02921 0.77040 D42 -1.37567 -0.00007 -0.00396 0.03155 0.02776 -1.34791 D43 0.70573 0.00002 -0.00537 0.03015 0.02477 0.73050 D44 -1.34973 0.00003 -0.00575 0.03149 0.02575 -1.32398 D45 2.81659 -0.00005 -0.00450 0.02865 0.02430 2.84089 D46 -1.31382 0.00002 -0.00685 0.03061 0.02362 -1.29020 D47 2.91391 0.00003 -0.00723 0.03195 0.02460 2.93851 D48 0.79705 -0.00005 -0.00597 0.02910 0.02315 0.82020 D49 0.56636 0.00010 -0.00639 -0.06819 -0.07486 0.49150 D50 2.77795 -0.00007 -0.02213 -0.13743 -0.16031 2.61764 D51 -1.59199 -0.00002 -0.01899 -0.12953 -0.14886 -1.74084 D52 2.70222 0.00006 -0.00547 -0.07117 -0.07659 2.62563 D53 -1.36938 -0.00010 -0.02121 -0.14042 -0.16204 -1.53142 D54 0.54387 -0.00005 -0.01807 -0.13252 -0.15059 0.39328 D55 -1.56071 0.00011 -0.00601 -0.08261 -0.08851 -1.64922 D56 0.65088 -0.00006 -0.02175 -0.15185 -0.17396 0.47692 D57 2.56413 -0.00001 -0.01861 -0.14395 -0.16251 2.40162 D58 0.06022 0.00006 0.01221 0.06801 0.08053 0.14075 D59 -2.20495 0.00005 -0.01734 -0.11615 -0.13401 -2.33896 D60 3.13546 0.00026 -0.00007 0.04147 0.03901 -3.10872 D61 -2.05511 -0.00002 0.02583 0.11204 0.13819 -1.91692 D62 1.96291 -0.00003 -0.00372 -0.07211 -0.07635 1.88656 D63 1.02012 0.00018 0.01355 0.08551 0.09667 1.11679 D64 2.11112 0.00000 0.02129 0.12345 0.14604 2.25716 D65 -0.15405 -0.00001 -0.00826 -0.06071 -0.06850 -0.22255 D66 -1.09683 0.00021 0.00901 0.09691 0.10451 -0.99232 D67 -0.89293 -0.00022 -0.03134 -0.03255 -0.06464 -0.95756 D68 2.36060 -0.00010 -0.03081 -0.02460 -0.05617 2.30443 D69 1.34883 -0.00017 -0.04071 -0.06291 -0.10300 1.24583 D70 -1.68083 -0.00004 -0.04018 -0.05496 -0.09453 -1.77536 D71 -2.74885 -0.00011 -0.03258 -0.05176 -0.08421 -2.83305 D72 0.50468 0.00002 -0.03205 -0.04382 -0.07574 0.42894 D73 -1.00366 0.00004 0.01444 0.00137 0.01687 -0.98678 D74 2.10263 0.00005 0.01497 0.01752 0.03357 2.13620 D75 3.07522 -0.00003 0.00852 -0.03673 -0.02894 3.04628 D76 -0.10168 -0.00002 0.00904 -0.02058 -0.01224 -0.11392 D77 0.87720 0.00019 0.01194 0.00816 0.01975 0.89695 D78 -2.29970 0.00020 0.01247 0.02432 0.03644 -2.26325 D79 1.42086 0.00006 -0.00032 0.03766 0.03614 1.45700 D80 -1.70677 0.00006 -0.00166 0.03016 0.02731 -1.67946 D81 -2.59156 0.00005 0.02856 0.21940 0.24789 -2.34367 D82 0.56399 0.00005 0.02722 0.21190 0.23906 0.80305 D83 -1.64901 -0.00018 0.01096 0.06314 0.07535 -1.57366 D84 1.50655 -0.00018 0.00962 0.05564 0.06652 1.57306 D85 3.07279 0.00002 -0.00120 -0.00759 -0.00878 3.06400 D86 -0.08430 0.00003 0.00035 -0.00837 -0.00801 -0.09232 D87 0.00503 0.00002 0.00062 -0.00365 -0.00304 0.00199 D88 3.13112 0.00002 0.00217 -0.00443 -0.00227 3.12886 D89 -3.06923 -0.00002 0.00142 0.00863 0.01006 -3.05917 D90 0.09362 -0.00002 0.00192 0.00820 0.01013 0.10375 D91 0.00170 -0.00002 -0.00034 0.00449 0.00415 0.00585 D92 -3.11864 -0.00002 0.00016 0.00406 0.00422 -3.11442 D93 -0.00682 -0.00001 -0.00052 0.00131 0.00079 -0.00603 D94 3.13241 0.00001 0.00017 -0.00204 -0.00186 3.13055 D95 -3.13290 -0.00001 -0.00207 0.00207 0.00000 -3.13290 D96 0.00633 0.00000 -0.00137 -0.00128 -0.00264 0.00368 D97 -0.00666 0.00002 -0.00004 -0.00297 -0.00301 -0.00966 D98 -3.13301 0.00000 0.00016 -0.00101 -0.00085 -3.13386 D99 3.11344 0.00002 -0.00054 -0.00253 -0.00306 3.11037 D100 -0.01292 0.00000 -0.00033 -0.00057 -0.00090 -0.01382 D101 0.00185 0.00001 0.00014 0.00024 0.00038 0.00223 D102 3.13735 0.00002 0.00027 -0.00198 -0.00171 3.13565 D103 -3.13737 -0.00001 -0.00056 0.00360 0.00304 -3.13433 D104 -0.00187 -0.00000 -0.00042 0.00138 0.00096 -0.00091 D105 0.00489 -0.00001 0.00014 0.00059 0.00074 0.00562 D106 -3.13061 -0.00002 0.00000 0.00282 0.00282 -3.12779 D107 3.13116 0.00001 -0.00006 -0.00137 -0.00143 3.12973 D108 -0.00434 -0.00000 -0.00020 0.00085 0.00065 -0.00368 D109 -3.07212 -0.00001 -0.00209 0.01225 0.01015 -3.06197 D110 0.06041 -0.00000 -0.00176 0.00848 0.00671 0.06712 D111 -0.01271 -0.00002 -0.00065 0.00291 0.00226 -0.01045 D112 3.11982 -0.00000 -0.00032 -0.00086 -0.00118 3.11864 D113 3.07882 0.00002 0.00266 -0.01603 -0.01339 3.06543 D114 -0.04531 0.00000 0.00196 -0.00388 -0.00193 -0.04724 D115 0.01910 0.00004 0.00124 -0.00635 -0.00511 0.01399 D116 -3.10503 0.00001 0.00054 0.00580 0.00635 -3.09868 D117 -0.00025 -0.00001 -0.00032 0.00109 0.00076 0.00051 D118 3.14113 0.00001 -0.00003 -0.00277 -0.00280 3.13833 D119 -3.13291 -0.00002 -0.00065 0.00481 0.00416 -3.12875 D120 0.00848 -0.00001 -0.00036 0.00096 0.00060 0.00907 D121 -0.01263 -0.00003 -0.00086 0.00582 0.00496 -0.00767 D122 -3.13684 -0.00002 -0.00091 0.00279 0.00188 -3.13496 D123 3.11160 -0.00001 -0.00016 -0.00625 -0.00640 3.10520 D124 -0.01261 0.00000 -0.00020 -0.00928 -0.00948 -0.02209 D125 0.00693 0.00002 0.00072 -0.00169 -0.00097 0.00596 D126 3.14137 0.00000 0.00068 -0.00058 0.00010 3.14147 D127 -3.13446 -0.00000 0.00043 0.00219 0.00262 -3.13184 D128 -0.00001 -0.00001 0.00039 0.00330 0.00369 0.00367 D129 -0.00049 0.00001 -0.00013 -0.00177 -0.00190 -0.00238 D130 -3.13493 0.00002 -0.00009 -0.00287 -0.00296 -3.13789 D131 3.12354 -0.00001 -0.00008 0.00130 0.00122 3.12475 D132 -0.01090 0.00000 -0.00004 0.00019 0.00015 -0.01075 D133 -3.05894 0.00009 -0.00113 0.00697 0.00574 -3.05320 D134 0.06571 0.00003 -0.00156 0.00394 0.00232 0.06803 D135 -0.02713 -0.00008 -0.00138 -0.00004 -0.00141 -0.02854 D136 3.09752 -0.00013 -0.00181 -0.00306 -0.00484 3.09269 D137 3.05675 -0.00004 -0.00000 -0.00801 -0.00811 3.04864 D138 -0.06891 -0.00009 0.00013 -0.01208 -0.01202 -0.08093 D139 0.02694 0.00007 0.00088 0.00101 0.00190 0.02884 D140 -3.09872 0.00002 0.00101 -0.00306 -0.00201 -3.10074 D141 0.00984 0.00003 0.00095 -0.00112 -0.00018 0.00965 D142 -3.13688 0.00001 0.00007 -0.00198 -0.00192 -3.13881 D143 -3.11500 0.00008 0.00139 0.00196 0.00333 -3.11166 D144 0.02147 0.00006 0.00051 0.00110 0.00160 0.02306 D145 -0.00960 -0.00002 0.00004 -0.00084 -0.00082 -0.01042 D146 -3.14140 -0.00002 -0.00036 -0.00170 -0.00206 3.13972 D147 3.11600 0.00003 -0.00010 0.00320 0.00307 3.11908 D148 -0.01579 0.00003 -0.00051 0.00235 0.00183 -0.01396 D149 0.00782 0.00002 -0.00003 0.00126 0.00124 0.00906 D150 3.13909 -0.00000 -0.00055 0.00041 -0.00013 3.13896 D151 -3.12862 0.00003 0.00086 0.00212 0.00297 -3.12565 D152 0.00265 0.00001 0.00034 0.00127 0.00160 0.00425 D153 -0.00795 -0.00002 -0.00047 -0.00029 -0.00075 -0.00870 D154 -3.13921 0.00000 0.00005 0.00056 0.00062 -3.13859 D155 3.12379 -0.00002 -0.00006 0.00058 0.00051 3.12430 D156 -0.00747 0.00000 0.00046 0.00143 0.00188 -0.00559 D157 3.10217 -0.00001 -0.00019 0.01545 0.01529 3.11746 D158 -0.06022 0.00001 -0.00060 0.01236 0.01177 -0.04845 D159 -0.00410 -0.00002 -0.00071 -0.00071 -0.00141 -0.00551 D160 3.11669 0.00000 -0.00112 -0.00380 -0.00493 3.11176 D161 -3.09566 0.00001 -0.00000 -0.01283 -0.01281 -3.10846 D162 0.08036 0.00001 -0.00023 -0.00284 -0.00303 0.07733 D163 0.01127 0.00001 0.00051 0.00316 0.00365 0.01492 D164 -3.09589 0.00002 0.00028 0.01315 0.01343 -3.08247 D165 -0.00521 0.00001 0.00026 -0.00231 -0.00205 -0.00726 D166 3.13333 0.00000 0.00016 0.00015 0.00030 3.13364 D167 -3.12607 -0.00000 0.00066 0.00070 0.00136 -3.12471 D168 0.01247 -0.00002 0.00056 0.00315 0.00371 0.01618 D169 -0.00916 -0.00000 0.00015 -0.00261 -0.00246 -0.01162 D170 -3.13796 0.00000 -0.00028 -0.00058 -0.00086 -3.13882 D171 3.09760 -0.00001 0.00036 -0.01259 -0.01220 3.08540 D172 -0.03120 -0.00000 -0.00006 -0.01056 -0.01061 -0.04181 D173 0.00739 -0.00000 0.00040 0.00289 0.00328 0.01067 D174 -3.14119 -0.00002 0.00021 0.00285 0.00306 -3.13813 D175 -3.13115 0.00001 0.00050 0.00043 0.00093 -3.13022 D176 0.00346 -0.00001 0.00031 0.00039 0.00070 0.00417 D177 -0.00021 -0.00000 -0.00061 -0.00043 -0.00103 -0.00124 D178 -3.13481 0.00001 -0.00041 -0.00039 -0.00081 -3.13562 D179 3.12851 -0.00001 -0.00018 -0.00247 -0.00264 3.12587 D180 -0.00609 0.00001 0.00002 -0.00243 -0.00241 -0.00850 D181 -3.10723 0.00001 -0.00024 -0.01351 -0.01380 -3.12103 D182 0.01915 -0.00001 0.00051 -0.00510 -0.00464 0.01451 D183 0.02028 0.00001 0.00112 -0.00605 -0.00492 0.01536 D184 -3.13652 -0.00001 0.00187 0.00236 0.00424 -3.13228 D185 3.11324 0.00001 0.00059 0.01059 0.01113 3.12437 D186 -0.01693 0.00002 0.00043 0.01475 0.01514 -0.00179 D187 -0.01505 0.00001 -0.00068 0.00337 0.00270 -0.01235 D188 3.13797 0.00002 -0.00084 0.00753 0.00670 -3.13851 D189 -0.00732 -0.00002 -0.00052 0.00532 0.00479 -0.00253 D190 3.13403 -0.00002 -0.00032 0.00337 0.00305 3.13708 D191 -3.13389 -0.00000 -0.00126 -0.00297 -0.00425 -3.13814 D192 0.00746 0.00000 -0.00106 -0.00492 -0.00599 0.00147 D193 -0.00324 -0.00002 -0.00037 0.00007 -0.00030 -0.00354 D194 -3.13690 -0.00001 0.00010 0.00215 0.00226 -3.13464 D195 3.12700 -0.00003 -0.00022 -0.00408 -0.00431 3.12269 D196 -0.00666 -0.00002 0.00026 -0.00200 -0.00175 -0.00841 D197 -0.01118 0.00002 -0.00055 -0.00175 -0.00229 -0.01347 D198 3.13834 0.00002 0.00018 -0.00288 -0.00269 3.13565 D199 3.13066 0.00001 -0.00074 0.00021 -0.00054 3.13011 D200 -0.00301 0.00001 -0.00002 -0.00092 -0.00094 -0.00395 D201 0.01640 0.00000 0.00099 -0.00092 0.00008 0.01648 D202 -3.13312 0.00000 0.00026 0.00022 0.00048 -3.13264 D203 -3.13315 -0.00001 0.00051 -0.00299 -0.00248 -3.13563 D204 0.00052 -0.00000 -0.00022 -0.00186 -0.00208 -0.00156 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 1.228042 0.001800 NO RMS Displacement 0.234794 0.001200 NO Predicted change in Energy=-1.253813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.483564 -0.257951 -1.120606 2 6 0 -0.832016 -0.540625 -2.847768 3 1 0 -0.644025 -1.615985 -2.922387 4 1 0 -1.648432 -0.317618 -3.540587 5 6 0 0.441676 0.232785 -3.228318 6 1 0 0.511891 0.255972 -4.321665 7 1 0 0.370850 1.277536 -2.903252 8 6 0 1.727086 -0.403198 -2.668944 9 1 0 2.600786 -0.031057 -3.209414 10 1 0 1.709451 -1.488252 -2.809255 11 15 0 1.984737 -0.054433 -0.850146 12 46 0 0.043990 0.307463 0.477569 13 6 0 -2.195283 -1.900607 -0.749180 14 6 0 -3.398553 -2.333994 -1.318194 15 6 0 -1.455085 -2.777452 0.058628 16 6 0 -3.858065 -3.629709 -1.080029 17 1 0 -3.981709 -1.657185 -1.934146 18 6 0 -1.913079 -4.074139 0.286376 19 1 0 -0.533830 -2.429236 0.519671 20 6 0 -3.116738 -4.500344 -0.280049 21 1 0 -4.797496 -3.955933 -1.516223 22 1 0 -1.339107 -4.744912 0.918214 23 1 0 -3.479294 -5.506363 -0.091740 24 6 0 -2.912025 0.853292 -1.370143 25 6 0 -2.880795 1.829319 -2.376217 26 6 0 -4.004028 0.812672 -0.490215 27 6 0 -3.927523 2.741280 -2.509826 28 1 0 -2.036288 1.893369 -3.054916 29 6 0 -5.048885 1.722967 -0.630515 30 1 0 -4.027547 0.092152 0.317554 31 6 0 -5.015852 2.687380 -1.638826 32 1 0 -3.888751 3.493797 -3.291590 33 1 0 -5.883760 1.682821 0.061867 34 1 0 -5.830923 3.397235 -1.742408 35 6 0 2.896250 -1.529331 -0.268049 36 6 0 2.331308 -2.793219 -0.503709 37 6 0 4.049645 -1.429543 0.517896 38 6 0 2.931114 -3.939984 0.010408 39 1 0 1.410668 -2.879356 -1.074047 40 6 0 4.647938 -2.580742 1.030856 41 1 0 4.468097 -0.453118 0.734545 42 6 0 4.095304 -3.835615 0.775186 43 1 0 2.488531 -4.913530 -0.179120 44 1 0 5.543579 -2.494387 1.638240 45 1 0 4.562042 -4.729255 1.178355 46 6 0 3.193669 1.317056 -0.877247 47 6 0 4.430494 1.189681 -1.527550 48 6 0 2.867954 2.530289 -0.253061 49 6 0 5.323885 2.258285 -1.559468 50 1 0 4.708659 0.248255 -1.991317 51 6 0 3.760644 3.601784 -0.296924 52 1 0 1.938056 2.614654 0.297054 53 6 0 4.986569 3.468614 -0.948962 54 1 0 6.281522 2.146438 -2.059161 55 1 0 3.500788 4.535912 0.191337 56 1 0 5.682025 4.302267 -0.976951 57 6 0 -1.581758 0.692453 1.656827 58 6 0 -2.265977 -0.287510 2.379387 59 6 0 -2.024813 2.017529 1.728307 60 6 0 -3.387638 0.047743 3.147491 61 1 0 -1.936954 -1.320247 2.347278 62 6 0 -3.140459 2.355602 2.495944 63 1 0 -1.506635 2.792469 1.170754 64 6 0 -3.832572 1.369116 3.201188 65 1 0 -3.912344 -0.726910 3.701161 66 1 0 -3.475776 3.389020 2.535765 67 1 0 -4.705958 1.630187 3.792214 68 35 0 1.513040 0.714934 2.474727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1141726 0.0703561 0.0636474 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.1922414814 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.9701733987 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76406. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998901 0.045950 0.001518 0.009065 Ang= 5.37 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36207405 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76406. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000616310 -0.000774036 0.000619859 2 6 -0.000826396 0.000164914 -0.000660227 3 1 -0.000062091 0.000142012 0.000245545 4 1 -0.000074511 0.000110154 0.000098534 5 6 -0.000393889 -0.001409458 0.000413470 6 1 -0.000248294 -0.000050304 0.000180469 7 1 -0.000111542 0.000285237 -0.000339993 8 6 0.000657842 0.000363974 -0.001245404 9 1 -0.000408470 0.000325587 -0.000388453 10 1 0.001056225 0.000482959 0.000261737 11 15 -0.001912425 -0.000948547 0.000441737 12 46 0.001435385 0.000980258 -0.000538749 13 6 -0.000775180 -0.000344619 -0.000812191 14 6 0.000556502 -0.000455487 0.000701158 15 6 0.000238193 0.000328254 -0.000409461 16 6 0.000344903 0.000565301 -0.000289721 17 1 0.000124737 0.000050472 0.000027089 18 6 0.000608330 -0.000228055 0.000060556 19 1 0.000255071 0.000180744 0.000397828 20 6 -0.000655200 -0.000414670 -0.000167184 21 1 -0.000076138 -0.000086658 0.000091858 22 1 -0.000105724 0.000001878 -0.000043150 23 1 -0.000034843 0.000024552 0.000100222 24 6 -0.000527967 0.000181354 0.000168916 25 6 -0.000307154 0.000129335 -0.000082117 26 6 -0.000208830 0.000587374 -0.000506259 27 6 -0.000200173 -0.000019418 -0.000073605 28 1 -0.000077571 0.000060889 0.000008640 29 6 0.000384977 -0.000103194 0.000366455 30 1 -0.000174123 -0.000631786 0.000053076 31 6 0.000079947 -0.000026201 0.000106362 32 1 0.000088489 -0.000006901 0.000100968 33 1 -0.000080292 0.000028865 -0.000102454 34 1 -0.000036910 -0.000057370 -0.000119560 35 6 0.001345199 0.000651276 0.000536870 36 6 -0.000947086 0.000367035 -0.000590558 37 6 0.000098192 0.000946743 -0.000539848 38 6 0.000066640 -0.000228392 0.000044234 39 1 0.000087590 -0.000586326 0.000400767 40 6 0.000201375 0.000013803 0.000142070 41 1 -0.000046385 -0.000561475 0.000217491 42 6 0.000037804 -0.000224664 -0.000044503 43 1 0.000030911 0.000130954 0.000040741 44 1 -0.000031085 0.000021150 -0.000096224 45 1 -0.000034427 0.000038378 -0.000039221 46 6 0.000759481 0.000311705 -0.002131141 47 6 -0.000356190 0.000023173 0.000310373 48 6 -0.000274215 -0.000568302 0.001109910 49 6 0.000083608 0.000241948 0.000299687 50 1 0.000351435 -0.000112273 0.000622502 51 6 -0.000329310 0.000142140 0.000080436 52 1 0.000256637 -0.000035085 0.000426050 53 6 0.000274982 0.000032466 -0.000161251 54 1 -0.000025852 -0.000017486 -0.000075916 55 1 0.000006838 -0.000012346 -0.000004878 56 1 -0.000015064 -0.000085034 -0.000041186 57 6 -0.000875192 0.000484610 0.000123366 58 6 0.000316657 -0.000842635 -0.000257193 59 6 0.000274366 0.000219539 -0.000044449 60 6 -0.000181057 0.000246297 0.000624739 61 1 -0.000083936 -0.000299881 0.000478478 62 6 0.000298643 0.000338611 -0.000228318 63 1 0.000097786 0.000192255 -0.000390837 64 6 0.000024178 -0.000075222 -0.000184036 65 1 -0.000028261 -0.000066422 0.000054734 66 1 -0.000148334 -0.000012903 0.000041758 67 1 -0.000006673 -0.000114026 -0.000031919 68 35 -0.000378441 0.000002976 0.000641322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002131141 RMS 0.000454802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940807 RMS 0.000345505 Search for a local minimum. Step number 71 out of a maximum of 408 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 69 70 71 DE= 2.16D-04 DEPred=-1.25D-04 R=-1.72D+00 Trust test=-1.72D+00 RLast= 7.55D-01 DXMaxT set to 2.32D-01 ITU= -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 ITU= 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00094 0.00203 0.00214 0.00310 Eigenvalues --- 0.00362 0.00622 0.00706 0.01129 0.01310 Eigenvalues --- 0.01432 0.01621 0.01644 0.01732 0.01859 Eigenvalues --- 0.01936 0.01969 0.02031 0.02051 0.02064 Eigenvalues --- 0.02071 0.02080 0.02084 0.02097 0.02104 Eigenvalues --- 0.02106 0.02116 0.02121 0.02123 0.02129 Eigenvalues --- 0.02133 0.02136 0.02137 0.02139 0.02142 Eigenvalues --- 0.02144 0.02147 0.02148 0.02150 0.02154 Eigenvalues --- 0.02156 0.02160 0.02164 0.02171 0.02176 Eigenvalues --- 0.02185 0.02188 0.02205 0.02211 0.02253 Eigenvalues --- 0.02301 0.02334 0.02445 0.02498 0.02665 Eigenvalues --- 0.02920 0.03206 0.03491 0.04116 0.04284 Eigenvalues --- 0.04574 0.04795 0.05078 0.05752 0.06306 Eigenvalues --- 0.07087 0.07981 0.08099 0.08327 0.08657 Eigenvalues --- 0.08943 0.09055 0.09379 0.10663 0.11059 Eigenvalues --- 0.12507 0.12865 0.13591 0.14625 0.15005 Eigenvalues --- 0.15550 0.15823 0.15897 0.15934 0.15974 Eigenvalues --- 0.15988 0.15993 0.15994 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16025 0.16054 0.16064 0.16076 0.16092 Eigenvalues --- 0.16130 0.16184 0.16435 0.16588 0.16662 Eigenvalues --- 0.17172 0.18120 0.18728 0.20785 0.21301 Eigenvalues --- 0.21716 0.21837 0.21992 0.21995 0.22009 Eigenvalues --- 0.22018 0.22034 0.22053 0.22074 0.22118 Eigenvalues --- 0.22461 0.22715 0.23048 0.23344 0.23547 Eigenvalues --- 0.23615 0.23890 0.24106 0.24590 0.24970 Eigenvalues --- 0.25459 0.27059 0.27700 0.29048 0.31016 Eigenvalues --- 0.33618 0.34000 0.34080 0.34199 0.34227 Eigenvalues --- 0.34552 0.34766 0.34935 0.35009 0.35045 Eigenvalues --- 0.35094 0.35103 0.35116 0.35144 0.35187 Eigenvalues --- 0.35240 0.35266 0.35268 0.35272 0.35282 Eigenvalues --- 0.35359 0.35449 0.35470 0.35494 0.35566 Eigenvalues --- 0.35723 0.35934 0.36195 0.36365 0.36486 Eigenvalues --- 0.37547 0.39924 0.40842 0.41213 0.41557 Eigenvalues --- 0.41834 0.41884 0.41986 0.42101 0.42226 Eigenvalues --- 0.42537 0.44039 0.44541 0.45006 0.45260 Eigenvalues --- 0.45303 0.45500 0.45588 0.45731 0.45777 Eigenvalues --- 0.46003 0.46097 0.46255 0.46291 0.46336 Eigenvalues --- 0.46408 0.46528 0.46643 0.46718 0.46916 Eigenvalues --- 0.49732 0.55961 1.85134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.02662114D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28365 0.15382 0.41348 0.00000 0.00000 En-DIIS coefs: 0.00000 0.14904 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15138520 RMS(Int)= 0.00372532 Iteration 2 RMS(Cart)= 0.00590960 RMS(Int)= 0.00019886 Iteration 3 RMS(Cart)= 0.00002180 RMS(Int)= 0.00019869 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52904 0.00015 -0.00275 0.00000 -0.00266 3.52638 R2 4.31225 -0.00056 0.00181 0.00000 0.00149 4.31375 R3 3.45506 0.00037 0.00023 0.00000 0.00023 3.45529 R4 3.45238 -0.00068 -0.00068 0.00000 -0.00068 3.45170 R5 2.06777 0.00008 0.00057 0.00000 0.00057 2.06834 R6 2.06687 0.00004 0.00031 0.00000 0.00031 2.06717 R7 2.90629 -0.00039 -0.00044 0.00000 -0.00028 2.90602 R8 2.07085 0.00012 0.00006 0.00000 0.00006 2.07091 R9 2.07198 0.00044 0.00089 0.00000 0.00089 2.07287 R10 2.90898 -0.00165 -0.00437 0.00000 -0.00378 2.90520 R11 2.06486 0.00044 0.00062 0.00000 0.00062 2.06549 R12 2.06780 -0.00004 -0.00018 0.00000 -0.00018 2.06761 R13 3.53336 -0.00097 -0.00836 0.00000 -0.00824 3.52512 R14 4.49592 -0.00002 0.00387 0.00000 0.00353 4.49945 R15 3.45619 -0.00081 -0.00514 0.00000 -0.00514 3.45106 R16 3.45527 -0.00076 0.00090 0.00000 0.00090 3.45617 R17 3.86444 -0.00037 -0.00099 0.00000 -0.00099 3.86346 R18 4.74798 -0.00022 -0.00074 0.00000 -0.00074 4.74724 R19 2.64525 0.00092 0.00060 0.00000 0.00060 2.64585 R20 2.65189 -0.00050 -0.00067 0.00000 -0.00067 2.65122 R21 2.63666 -0.00010 -0.00036 0.00000 -0.00036 2.63630 R22 2.05063 0.00011 -0.00024 0.00000 -0.00024 2.05039 R23 2.63413 0.00012 -0.00007 0.00000 -0.00007 2.63407 R24 2.05496 -0.00043 -0.00017 0.00000 -0.00017 2.05479 R25 2.63719 0.00044 0.00039 0.00000 0.00039 2.63759 R26 2.05209 -0.00003 -0.00005 0.00000 -0.00005 2.05204 R27 2.63973 -0.00050 -0.00055 0.00000 -0.00055 2.63917 R28 2.05155 0.00005 0.00005 0.00000 0.00005 2.05160 R29 2.05188 0.00001 -0.00001 0.00000 -0.00001 2.05187 R30 2.64952 0.00008 0.00032 0.00000 0.00032 2.64984 R31 2.65127 -0.00009 0.00089 0.00000 0.00089 2.65216 R32 2.63558 -0.00001 0.00008 0.00000 0.00008 2.63566 R33 2.05096 0.00009 -0.00039 0.00000 -0.00039 2.05058 R34 2.63212 -0.00004 0.00012 0.00000 0.00012 2.63223 R35 2.04597 0.00060 0.00117 0.00000 0.00117 2.04714 R36 2.63616 0.00022 0.00017 0.00000 0.00018 2.63633 R37 2.05185 -0.00000 0.00001 0.00000 0.00001 2.05185 R38 2.63742 0.00004 -0.00007 0.00000 -0.00007 2.63735 R39 2.05105 -0.00003 -0.00005 0.00000 -0.00005 2.05099 R40 2.05187 -0.00001 -0.00001 0.00000 -0.00001 2.05186 R41 2.65378 -0.00005 -0.00149 0.00000 -0.00149 2.65229 R42 2.64426 0.00004 0.00143 0.00000 0.00143 2.64568 R43 2.63151 0.00013 0.00082 0.00000 0.00082 2.63233 R44 2.05301 0.00005 0.00068 0.00000 0.00068 2.05369 R45 2.63638 0.00001 -0.00055 0.00000 -0.00055 2.63583 R46 2.04880 -0.00043 -0.00112 0.00000 -0.00112 2.04768 R47 2.63961 -0.00014 -0.00056 0.00000 -0.00056 2.63905 R48 2.05241 -0.00003 -0.00019 0.00000 -0.00019 2.05223 R49 2.63580 -0.00015 0.00004 0.00000 0.00004 2.63584 R50 2.05150 0.00006 0.00013 0.00000 0.00013 2.05163 R51 2.05188 -0.00003 -0.00007 0.00000 -0.00007 2.05181 R52 2.65159 0.00024 0.00092 0.00000 0.00092 2.65251 R53 2.65076 -0.00174 -0.00329 0.00000 -0.00329 2.64747 R54 2.63282 -0.00004 -0.00048 0.00000 -0.00048 2.63234 R55 2.05167 0.00053 0.00079 0.00000 0.00079 2.05246 R56 2.63677 0.00017 0.00081 0.00000 0.00081 2.63758 R57 2.04794 0.00003 0.00017 0.00000 0.00017 2.04811 R58 2.63980 0.00023 0.00096 0.00000 0.00096 2.64076 R59 2.05213 -0.00001 -0.00001 0.00000 -0.00001 2.05212 R60 2.63600 -0.00007 -0.00073 0.00000 -0.00073 2.63527 R61 2.05148 -0.00000 0.00005 0.00000 0.00005 2.05152 R62 2.05226 -0.00002 -0.00002 0.00000 -0.00002 2.05225 R63 2.63925 0.00069 0.00215 0.00000 0.00215 2.64140 R64 2.64375 0.00082 0.00127 0.00000 0.00127 2.64501 R65 2.64596 -0.00048 -0.00107 0.00000 -0.00107 2.64489 R66 2.04914 0.00054 0.00032 0.00000 0.00032 2.04946 R67 2.63766 0.00024 0.00051 0.00000 0.00052 2.63817 R68 2.05268 0.00014 -0.00002 0.00000 -0.00002 2.05266 R69 2.63675 0.00028 0.00039 0.00000 0.00039 2.63714 R70 2.05447 0.00004 0.00010 0.00000 0.00010 2.05456 R71 2.63855 0.00032 0.00019 0.00000 0.00019 2.63874 R72 2.05449 -0.00007 -0.00016 0.00000 -0.00016 2.05432 R73 2.05301 0.00003 -0.00001 0.00000 -0.00001 2.05300 A1 2.03945 -0.00039 -0.00325 0.00000 -0.00366 2.03579 A2 1.75962 0.00084 0.00115 0.00000 0.00105 1.76067 A3 1.81166 -0.00009 -0.00238 0.00000 -0.00192 1.80974 A4 1.91869 -0.00038 0.01398 0.00000 0.01418 1.93287 A5 2.05822 0.00003 -0.00969 0.00000 -0.00965 2.04858 A6 1.84405 0.00017 0.00154 0.00000 0.00142 1.84547 A7 1.84603 0.00020 -0.00004 0.00000 -0.00009 1.84593 A8 1.86979 0.00003 0.00037 0.00000 0.00026 1.87005 A9 2.02826 0.00005 0.00160 0.00000 0.00186 2.03012 A10 1.86025 -0.00003 -0.00134 0.00000 -0.00130 1.85894 A11 1.91247 -0.00014 -0.00229 0.00000 -0.00250 1.90996 A12 1.93790 -0.00011 0.00141 0.00000 0.00147 1.93937 A13 1.88660 0.00015 0.00068 0.00000 0.00054 1.88714 A14 1.93085 0.00010 0.00412 0.00000 0.00401 1.93485 A15 1.97563 -0.00008 -0.00540 0.00000 -0.00498 1.97065 A16 1.85436 0.00001 -0.00063 0.00000 -0.00057 1.85379 A17 1.89419 -0.00022 0.00066 0.00000 0.00052 1.89471 A18 1.91758 0.00005 0.00079 0.00000 0.00068 1.91826 A19 1.92542 0.00007 0.00341 0.00000 0.00330 1.92872 A20 1.92797 -0.00094 -0.00840 0.00000 -0.00831 1.91966 A21 1.97303 0.00041 -0.00635 0.00000 -0.00634 1.96669 A22 1.86208 0.00035 0.00319 0.00000 0.00320 1.86528 A23 1.88329 -0.00045 0.00223 0.00000 0.00221 1.88550 A24 1.88801 0.00057 0.00668 0.00000 0.00671 1.89472 A25 2.04746 -0.00035 -0.00290 0.00000 -0.00299 2.04447 A26 1.80067 0.00085 0.00150 0.00000 0.00201 1.80267 A27 1.78913 -0.00068 -0.01195 0.00000 -0.01185 1.77728 A28 1.93008 -0.00030 0.04080 0.00000 0.04087 1.97095 A29 2.01919 0.00066 -0.02712 0.00000 -0.02688 1.99232 A30 1.85467 -0.00015 -0.00210 0.00000 -0.00237 1.85231 A31 1.68859 0.00012 0.00323 0.00000 0.00427 1.69286 A32 1.48904 -0.00065 0.00145 0.00000 0.00171 1.49076 A33 2.98834 0.00019 0.02466 0.00000 0.02481 3.01315 A34 3.09595 0.00067 -0.01495 0.00000 -0.01488 3.08107 A35 1.56211 -0.00025 -0.01646 0.00000 -0.01532 1.54679 A36 1.54671 0.00073 0.01214 0.00000 0.00993 1.55664 A37 2.12963 0.00088 0.00407 0.00000 0.00407 2.13370 A38 2.06348 -0.00051 -0.00306 0.00000 -0.00306 2.06043 A39 2.08742 -0.00036 -0.00079 0.00000 -0.00079 2.08663 A40 2.09581 -0.00002 -0.00009 0.00000 -0.00009 2.09572 A41 2.09391 0.00010 -0.00069 0.00000 -0.00069 2.09322 A42 2.09337 -0.00008 0.00078 0.00000 0.00078 2.09415 A43 2.09670 0.00039 0.00118 0.00000 0.00118 2.09788 A44 2.08383 -0.00028 -0.00088 0.00000 -0.00088 2.08295 A45 2.10245 -0.00011 -0.00031 0.00000 -0.00031 2.10214 A46 2.09701 0.00001 0.00037 0.00000 0.00037 2.09737 A47 2.08901 0.00011 0.00035 0.00000 0.00036 2.08936 A48 2.09716 -0.00012 -0.00071 0.00000 -0.00071 2.09645 A49 2.09519 0.00001 -0.00053 0.00000 -0.00053 2.09466 A50 2.08995 -0.00011 0.00016 0.00000 0.00016 2.09011 A51 2.09791 0.00010 0.00039 0.00000 0.00039 2.09831 A52 2.09419 -0.00003 -0.00013 0.00000 -0.00013 2.09406 A53 2.09447 0.00000 -0.00004 0.00000 -0.00004 2.09444 A54 2.09449 0.00003 0.00018 0.00000 0.00018 2.09467 A55 2.09905 0.00012 0.00328 0.00000 0.00328 2.10233 A56 2.10053 -0.00038 -0.00268 0.00000 -0.00268 2.09785 A57 2.08006 0.00026 -0.00007 0.00000 -0.00007 2.07999 A58 2.10274 -0.00026 -0.00046 0.00000 -0.00047 2.10228 A59 2.10266 0.00015 0.00087 0.00000 0.00087 2.10353 A60 2.07772 0.00011 -0.00038 0.00000 -0.00038 2.07734 A61 2.09645 0.00001 0.00023 0.00000 0.00024 2.09669 A62 2.09914 -0.00026 -0.00057 0.00000 -0.00057 2.09857 A63 2.08724 0.00026 0.00052 0.00000 0.00052 2.08776 A64 2.09491 0.00003 0.00045 0.00000 0.00045 2.09536 A65 2.08904 0.00001 -0.00009 0.00000 -0.00009 2.08895 A66 2.09923 -0.00004 -0.00036 0.00000 -0.00036 2.09887 A67 2.10206 -0.00015 -0.00035 0.00000 -0.00036 2.10170 A68 2.08128 0.00009 -0.00006 0.00000 -0.00006 2.08121 A69 2.09976 0.00005 0.00039 0.00000 0.00039 2.10015 A70 2.09007 0.00011 0.00014 0.00000 0.00014 2.09022 A71 2.09534 0.00001 0.00023 0.00000 0.00023 2.09557 A72 2.09776 -0.00012 -0.00038 0.00000 -0.00038 2.09738 A73 2.06222 0.00194 0.01173 0.00000 0.01174 2.07396 A74 2.13183 -0.00159 -0.01003 0.00000 -0.01003 2.12180 A75 2.08293 -0.00037 -0.00126 0.00000 -0.00126 2.08167 A76 2.10125 0.00023 0.00077 0.00000 0.00077 2.10202 A77 2.09481 0.00062 0.00318 0.00000 0.00318 2.09799 A78 2.08694 -0.00085 -0.00391 0.00000 -0.00391 2.08303 A79 2.09574 0.00011 0.00057 0.00000 0.00057 2.09631 A80 2.08818 0.00036 0.00145 0.00000 0.00145 2.08962 A81 2.09921 -0.00048 -0.00205 0.00000 -0.00205 2.09716 A82 2.09394 0.00005 0.00035 0.00000 0.00035 2.09429 A83 2.09235 -0.00015 -0.00112 0.00000 -0.00112 2.09122 A84 2.09688 0.00009 0.00078 0.00000 0.00078 2.09766 A85 2.10026 0.00020 0.00038 0.00000 0.00038 2.10064 A86 2.08735 -0.00018 -0.00079 0.00000 -0.00079 2.08655 A87 2.09555 -0.00003 0.00041 0.00000 0.00041 2.09596 A88 2.09186 -0.00023 -0.00081 0.00000 -0.00081 2.09105 A89 2.09447 0.00018 0.00073 0.00000 0.00073 2.09520 A90 2.09679 0.00006 0.00008 0.00000 0.00008 2.09687 A91 2.11950 -0.00120 -0.00303 0.00000 -0.00302 2.11647 A92 2.08132 0.00050 0.00153 0.00000 0.00154 2.08286 A93 2.08222 0.00070 0.00125 0.00000 0.00125 2.08347 A94 2.10159 -0.00033 -0.00095 0.00000 -0.00095 2.10064 A95 2.09731 -0.00022 -0.00164 0.00000 -0.00164 2.09567 A96 2.08403 0.00055 0.00263 0.00000 0.00263 2.08667 A97 2.09629 -0.00014 0.00021 0.00000 0.00021 2.09650 A98 2.08570 -0.00037 -0.00236 0.00000 -0.00235 2.08335 A99 2.10034 0.00051 0.00238 0.00000 0.00239 2.10273 A100 2.09404 -0.00026 -0.00031 0.00000 -0.00031 2.09373 A101 2.09096 0.00019 0.00111 0.00000 0.00111 2.09207 A102 2.09819 0.00007 -0.00080 0.00000 -0.00080 2.09738 A103 2.09862 -0.00004 -0.00073 0.00000 -0.00073 2.09788 A104 2.08690 0.00001 0.00053 0.00000 0.00054 2.08744 A105 2.09758 0.00003 0.00021 0.00000 0.00021 2.09779 A106 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D180 -0.00850 0.00005 0.00174 0.00000 0.00174 -0.00677 D181 -3.12103 0.00015 0.01046 0.00000 0.01047 -3.11056 D182 0.01451 -0.00001 0.00398 0.00000 0.00399 0.01850 D183 0.01536 0.00004 0.00437 0.00000 0.00436 0.01972 D184 -3.13228 -0.00012 -0.00211 0.00000 -0.00211 -3.13440 D185 3.12437 -0.00006 -0.00832 0.00000 -0.00832 3.11605 D186 -0.00179 -0.00015 -0.01130 0.00000 -0.01129 -0.01308 D187 -0.01235 0.00005 -0.00251 0.00000 -0.00251 -0.01487 D188 -3.13851 -0.00003 -0.00549 0.00000 -0.00549 3.13919 D189 -0.00253 -0.00014 -0.00381 0.00000 -0.00381 -0.00634 D190 3.13708 -0.00005 -0.00247 0.00000 -0.00247 3.13461 D191 -3.13814 0.00003 0.00258 0.00000 0.00258 -3.13556 D192 0.00147 0.00012 0.00392 0.00000 0.00393 0.00540 D193 -0.00354 -0.00005 0.00008 0.00000 0.00008 -0.00346 D194 -3.13464 -0.00009 -0.00154 0.00000 -0.00154 -3.13618 D195 3.12269 0.00004 0.00306 0.00000 0.00306 3.12575 D196 -0.00841 -0.00000 0.00143 0.00000 0.00143 -0.00697 D197 -0.01347 0.00013 0.00130 0.00000 0.00130 -0.01217 D198 3.13565 0.00011 0.00204 0.00000 0.00204 3.13769 D199 3.13011 0.00004 -0.00005 0.00000 -0.00005 3.13006 D200 -0.00395 0.00002 0.00069 0.00000 0.00069 -0.00326 D201 0.01648 -0.00004 0.00055 0.00000 0.00054 0.01702 D202 -3.13264 -0.00002 -0.00020 0.00000 -0.00020 -3.13284 D203 -3.13563 -0.00000 0.00217 0.00000 0.00217 -3.13346 D204 -0.00156 0.00002 0.00142 0.00000 0.00142 -0.00014 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.728337 0.001800 NO RMS Displacement 0.150630 0.001200 NO Predicted change in Energy=-2.108677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.489517 -0.219717 -1.124800 2 6 0 -0.824191 -0.412748 -2.857525 3 1 0 -0.644700 -1.484357 -2.989466 4 1 0 -1.632300 -0.145971 -3.544845 5 6 0 0.461151 0.365415 -3.184915 6 1 0 0.539641 0.451033 -4.274619 7 1 0 0.405390 1.391179 -2.800311 8 6 0 1.729303 -0.323899 -2.655643 9 1 0 2.613650 0.045624 -3.181051 10 1 0 1.675546 -1.400579 -2.842721 11 15 0 1.987172 -0.050905 -0.828422 12 46 0 0.039318 0.197902 0.518107 13 6 0 -2.279765 -1.849558 -0.875021 14 6 0 -3.511098 -2.179495 -1.454077 15 6 0 -1.573680 -2.820970 -0.149686 16 6 0 -4.032152 -3.464893 -1.304161 17 1 0 -4.066589 -1.430458 -2.008728 18 6 0 -2.093503 -4.106667 -0.009359 19 1 0 -0.628795 -2.554652 0.317855 20 6 0 -3.324924 -4.428912 -0.584012 21 1 0 -4.991850 -3.711781 -1.748218 22 1 0 -1.544820 -4.850479 0.560157 23 1 0 -3.734987 -5.427297 -0.465486 24 6 0 -2.860786 0.971271 -1.318442 25 6 0 -2.786782 1.990359 -2.278778 26 6 0 -3.954687 0.937284 -0.439843 27 6 0 -3.794821 2.949919 -2.370326 28 1 0 -1.940553 2.049578 -2.955443 29 6 0 -4.962222 1.893835 -0.540349 30 1 0 -4.011482 0.178854 0.331580 31 6 0 -4.886985 2.900841 -1.503704 32 1 0 -3.724376 3.734259 -3.117854 33 1 0 -5.799456 1.856556 0.149294 34 1 0 -5.671970 3.647618 -1.574957 35 6 0 3.017615 -1.474806 -0.332667 36 6 0 2.575801 -2.770435 -0.642572 37 6 0 4.158298 -1.312490 0.462693 38 6 0 3.282970 -3.883405 -0.193602 39 1 0 1.667607 -2.914490 -1.221793 40 6 0 4.863596 -2.429313 0.910793 41 1 0 4.482867 -0.316469 0.739739 42 6 0 4.432670 -3.714229 0.580901 43 1 0 2.934337 -4.881285 -0.442730 44 1 0 5.747276 -2.292912 1.526582 45 1 0 4.983019 -4.581199 0.933573 46 6 0 3.094115 1.404970 -0.819344 47 6 0 4.322053 1.390730 -1.499191 48 6 0 2.692401 2.568574 -0.150461 49 6 0 5.131418 2.524339 -1.514585 50 1 0 4.656406 0.486856 -2.000056 51 6 0 3.501463 3.705631 -0.175581 52 1 0 1.766865 2.564815 0.413469 53 6 0 4.718469 3.685706 -0.856168 54 1 0 6.083325 2.502120 -2.036731 55 1 0 3.183345 4.601811 0.348092 56 1 0 5.349257 4.569634 -0.869549 57 6 0 -1.583483 0.514962 1.720515 58 6 0 -2.298460 -0.517061 2.334918 59 6 0 -1.999651 1.836081 1.921903 60 6 0 -3.424153 -0.235881 3.117656 61 1 0 -1.993708 -1.549257 2.201118 62 6 0 -3.118688 2.119906 2.706880 63 1 0 -1.456465 2.652843 1.455290 64 6 0 -3.841938 1.083088 3.299962 65 1 0 -3.972992 -1.050732 3.583336 66 1 0 -3.430612 3.151631 2.848427 67 1 0 -4.717732 1.301923 3.904411 68 35 0 1.532151 0.481501 2.518565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138140 0.0698372 0.0635332 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5585.2589650427 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5585.0376637712 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25014 LenP2D= 76234. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999454 -0.032645 -0.001283 -0.004979 Ang= -3.79 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36234927 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25014 LenP2D= 76234. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000153430 -0.000263872 0.000104096 2 6 -0.000370655 0.000209485 -0.000171308 3 1 -0.000071543 0.000003825 0.000018370 4 1 -0.000001929 0.000063675 -0.000010330 5 6 0.000018565 -0.000573825 0.000218156 6 1 -0.000089183 -0.000048577 0.000106606 7 1 -0.000034308 0.000123793 -0.000082832 8 6 0.000270227 0.000179077 -0.000405856 9 1 -0.000177541 0.000124869 -0.000150260 10 1 0.000265566 0.000197549 0.000033733 11 15 -0.000502641 -0.000216413 -0.000041981 12 46 0.000750115 0.000804228 -0.000168929 13 6 -0.000508798 -0.000188307 -0.000323178 14 6 0.000232408 -0.000114906 0.000261028 15 6 -0.000040402 0.000139030 -0.000156445 16 6 0.000163291 0.000289327 -0.000075486 17 1 0.000060193 0.000033899 -0.000051101 18 6 0.000336182 -0.000115687 0.000080519 19 1 0.000019288 0.000061878 0.000127453 20 6 -0.000321346 -0.000180154 -0.000101256 21 1 -0.000030221 -0.000053297 0.000033246 22 1 -0.000029344 -0.000002604 -0.000015822 23 1 0.000003131 0.000011838 0.000037757 24 6 0.000042303 0.000046721 0.000036272 25 6 -0.000146962 -0.000012902 -0.000027190 26 6 -0.000055239 0.000202225 -0.000156792 27 6 -0.000069829 0.000015455 -0.000039027 28 1 -0.000053574 -0.000006996 0.000020189 29 6 0.000098484 -0.000074006 0.000123241 30 1 -0.000087379 -0.000219845 0.000052062 31 6 0.000007549 0.000013824 0.000045249 32 1 0.000030074 -0.000001323 0.000033902 33 1 -0.000018116 0.000018607 -0.000037450 34 1 -0.000012942 -0.000014003 -0.000046139 35 6 0.000316600 -0.000020066 0.000413879 36 6 -0.000249907 0.000127711 -0.000232740 37 6 0.000126553 0.000248295 -0.000240534 38 6 0.000004967 -0.000069171 -0.000009766 39 1 0.000013759 -0.000232251 0.000115224 40 6 0.000060151 0.000040118 0.000021188 41 1 -0.000046607 -0.000163168 0.000113168 42 6 0.000013456 -0.000075819 0.000029898 43 1 -0.000004703 0.000026364 0.000018038 44 1 0.000005809 -0.000005879 -0.000042027 45 1 -0.000009203 0.000009380 -0.000009084 46 6 0.000188327 0.000064960 -0.000684186 47 6 -0.000061634 -0.000005792 0.000097106 48 6 -0.000140016 -0.000164882 0.000347258 49 6 0.000032315 0.000080497 0.000070148 50 1 0.000177485 -0.000073582 0.000221612 51 6 -0.000038135 0.000054581 -0.000006339 52 1 0.000086559 0.000052611 0.000071183 53 6 0.000057932 -0.000021195 -0.000005949 54 1 -0.000002553 -0.000010535 -0.000015100 55 1 0.000010307 -0.000008021 0.000013497 56 1 -0.000014572 -0.000031317 -0.000006241 57 6 -0.000350720 -0.000188510 -0.000132763 58 6 -0.000003666 -0.000226982 -0.000109736 59 6 -0.000054492 -0.000025978 0.000113859 60 6 -0.000010306 0.000107007 0.000167456 61 1 -0.000014649 -0.000069586 0.000261274 62 6 0.000160775 0.000089802 -0.000087328 63 1 0.000015373 0.000109769 -0.000011792 64 6 -0.000009340 -0.000057431 -0.000084169 65 1 -0.000000617 -0.000017261 0.000034696 66 1 -0.000056825 -0.000000884 0.000010924 67 1 0.000002926 -0.000024108 -0.000027012 68 35 -0.000034203 0.000028740 0.000313860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804228 RMS 0.000171110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743821 RMS 0.000124959 Search for a local minimum. Step number 72 out of a maximum of 408 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 67 68 69 70 71 72 DE= -2.75D-04 DEPred=-2.11D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 3.9052D-01 1.4438D+00 Trust test= 1.31D+00 RLast= 4.81D-01 DXMaxT set to 3.91D-01 ITU= 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 ITU= 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00098 0.00204 0.00248 0.00315 Eigenvalues --- 0.00522 0.00617 0.00700 0.01193 0.01265 Eigenvalues --- 0.01447 0.01634 0.01650 0.01740 0.01849 Eigenvalues --- 0.01948 0.01988 0.02037 0.02051 0.02066 Eigenvalues --- 0.02073 0.02077 0.02084 0.02097 0.02104 Eigenvalues --- 0.02109 0.02115 0.02123 0.02127 0.02130 Eigenvalues --- 0.02132 0.02136 0.02138 0.02141 0.02142 Eigenvalues --- 0.02144 0.02146 0.02148 0.02151 0.02153 Eigenvalues --- 0.02156 0.02161 0.02165 0.02171 0.02178 Eigenvalues --- 0.02185 0.02190 0.02204 0.02211 0.02248 Eigenvalues --- 0.02296 0.02339 0.02434 0.02488 0.02670 Eigenvalues --- 0.02926 0.03211 0.03497 0.04147 0.04397 Eigenvalues --- 0.04588 0.04852 0.05122 0.05737 0.06301 Eigenvalues --- 0.07024 0.07969 0.08060 0.08244 0.08624 Eigenvalues --- 0.08939 0.09123 0.09371 0.10827 0.11015 Eigenvalues --- 0.12456 0.12638 0.13582 0.14578 0.14801 Eigenvalues --- 0.15481 0.15824 0.15910 0.15934 0.15972 Eigenvalues --- 0.15986 0.15993 0.15995 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16023 0.16058 0.16064 0.16081 0.16091 Eigenvalues --- 0.16115 0.16164 0.16475 0.16563 0.16680 Eigenvalues --- 0.17125 0.18137 0.18483 0.20725 0.21343 Eigenvalues --- 0.21718 0.21889 0.21988 0.22003 0.22012 Eigenvalues --- 0.22030 0.22042 0.22066 0.22069 0.22117 Eigenvalues --- 0.22461 0.22688 0.23051 0.23359 0.23550 Eigenvalues --- 0.23559 0.23932 0.24217 0.24559 0.24915 Eigenvalues --- 0.25627 0.27059 0.27848 0.28968 0.31017 Eigenvalues --- 0.33656 0.34001 0.34085 0.34224 0.34248 Eigenvalues --- 0.34550 0.34763 0.34847 0.35006 0.35044 Eigenvalues --- 0.35086 0.35097 0.35117 0.35142 0.35187 Eigenvalues --- 0.35240 0.35266 0.35268 0.35270 0.35282 Eigenvalues --- 0.35341 0.35446 0.35470 0.35493 0.35551 Eigenvalues --- 0.35712 0.35950 0.36185 0.36355 0.36486 Eigenvalues --- 0.37724 0.39551 0.40798 0.41285 0.41561 Eigenvalues --- 0.41818 0.41886 0.41957 0.42088 0.42144 Eigenvalues --- 0.42538 0.43999 0.44443 0.45034 0.45263 Eigenvalues --- 0.45306 0.45495 0.45581 0.45730 0.45773 Eigenvalues --- 0.46001 0.46093 0.46253 0.46286 0.46346 Eigenvalues --- 0.46401 0.46534 0.46613 0.46725 0.46902 Eigenvalues --- 0.49674 0.54229 1.77853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.81746203D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.63533 0.32647 0.71326 0.98633 0.59850 RFO-DIIS coefs: -0.58574 -1.32412 0.40455 0.48353 0.03256 Iteration 1 RMS(Cart)= 0.06350009 RMS(Int)= 0.00161321 Iteration 2 RMS(Cart)= 0.00137750 RMS(Int)= 0.00022122 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00022111 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52638 0.00010 0.00026 -0.00012 0.00007 3.52645 R2 4.31375 -0.00041 0.00170 -0.00055 0.00146 4.31521 R3 3.45529 -0.00004 0.00011 0.00028 0.00039 3.45568 R4 3.45170 -0.00021 0.00084 -0.00052 0.00032 3.45202 R5 2.06834 0.00002 -0.00009 -0.00001 -0.00010 2.06824 R6 2.06717 0.00003 -0.00020 0.00003 -0.00017 2.06700 R7 2.90602 -0.00031 -0.00034 -0.00002 -0.00056 2.90546 R8 2.07091 0.00005 -0.00008 0.00010 0.00002 2.07093 R9 2.07287 0.00014 -0.00019 0.00027 0.00009 2.07296 R10 2.90520 -0.00056 -0.00150 -0.00014 -0.00213 2.90307 R11 2.06549 0.00018 -0.00040 0.00030 -0.00010 2.06539 R12 2.06761 -0.00007 -0.00002 0.00003 0.00001 2.06762 R13 3.52512 -0.00030 0.00218 -0.00050 0.00154 3.52665 R14 4.49945 -0.00015 -0.00039 0.00130 0.00121 4.50066 R15 3.45106 0.00003 0.00084 -0.00057 0.00027 3.45132 R16 3.45617 -0.00028 -0.00018 -0.00038 -0.00056 3.45562 R17 3.86346 -0.00027 0.00045 -0.00049 -0.00004 3.86342 R18 4.74724 -0.00020 0.00096 -0.00030 0.00066 4.74790 R19 2.64585 0.00035 -0.00084 0.00060 -0.00023 2.64562 R20 2.65122 -0.00011 0.00048 -0.00036 0.00012 2.65134 R21 2.63630 -0.00006 -0.00003 0.00003 0.00000 2.63630 R22 2.05039 0.00006 -0.00008 0.00007 -0.00001 2.05038 R23 2.63407 0.00014 -0.00001 0.00005 0.00004 2.63411 R24 2.05479 -0.00008 0.00029 -0.00037 -0.00008 2.05471 R25 2.63759 0.00020 -0.00036 0.00027 -0.00009 2.63750 R26 2.05204 -0.00002 0.00008 -0.00006 0.00002 2.05206 R27 2.63917 -0.00021 0.00037 -0.00025 0.00012 2.63930 R28 2.05160 0.00002 -0.00005 0.00005 0.00000 2.05160 R29 2.05187 0.00001 -0.00003 0.00002 -0.00001 2.05186 R30 2.64984 -0.00004 0.00003 -0.00002 0.00001 2.64985 R31 2.65216 -0.00010 -0.00004 -0.00004 -0.00008 2.65208 R32 2.63566 -0.00001 -0.00007 0.00002 -0.00005 2.63561 R33 2.05058 0.00005 0.00013 -0.00000 0.00013 2.05071 R34 2.63223 -0.00003 0.00000 0.00000 0.00001 2.63224 R35 2.04714 0.00020 -0.00069 0.00058 -0.00011 2.04703 R36 2.63633 0.00008 -0.00012 0.00010 -0.00002 2.63631 R37 2.05185 0.00000 -0.00000 0.00001 0.00001 2.05186 R38 2.63735 0.00007 -0.00006 0.00004 -0.00002 2.63733 R39 2.05099 -0.00000 0.00003 -0.00002 0.00001 2.05100 R40 2.05186 0.00000 -0.00002 0.00001 -0.00002 2.05184 R41 2.65229 0.00001 0.00088 -0.00033 0.00055 2.65284 R42 2.64568 -0.00000 -0.00116 0.00022 -0.00095 2.64474 R43 2.63233 0.00006 -0.00037 0.00001 -0.00036 2.63197 R44 2.05369 0.00000 0.00028 -0.00003 0.00025 2.05394 R45 2.63583 -0.00002 0.00035 0.00003 0.00038 2.63621 R46 2.04768 -0.00016 0.00058 -0.00037 0.00021 2.04789 R47 2.63905 -0.00007 0.00041 -0.00008 0.00033 2.63938 R48 2.05223 -0.00000 0.00003 -0.00001 0.00002 2.05225 R49 2.63584 -0.00004 -0.00008 -0.00008 -0.00016 2.63567 R50 2.05163 0.00002 -0.00004 0.00005 0.00001 2.05164 R51 2.05181 -0.00001 -0.00001 -0.00000 -0.00002 2.05179 R52 2.65251 -0.00006 -0.00014 0.00023 0.00009 2.65260 R53 2.64747 -0.00047 0.00080 -0.00084 -0.00004 2.64744 R54 2.63234 -0.00005 0.00008 -0.00002 0.00006 2.63240 R55 2.05246 0.00018 -0.00032 0.00036 0.00004 2.05250 R56 2.63758 0.00003 -0.00001 0.00003 0.00002 2.63759 R57 2.04811 0.00003 -0.00061 0.00021 -0.00040 2.04771 R58 2.64076 0.00004 -0.00001 0.00001 0.00000 2.64077 R59 2.05212 -0.00001 0.00003 -0.00003 0.00000 2.05213 R60 2.63527 0.00003 -0.00011 0.00010 -0.00001 2.63526 R61 2.05152 -0.00001 0.00003 -0.00002 0.00001 2.05153 R62 2.05225 -0.00001 0.00002 -0.00002 0.00001 2.05226 R63 2.64140 0.00012 -0.00059 0.00042 -0.00017 2.64123 R64 2.64501 0.00003 -0.00044 0.00025 -0.00018 2.64483 R65 2.64489 -0.00008 0.00011 -0.00025 -0.00015 2.64475 R66 2.04946 0.00023 -0.00042 0.00021 -0.00021 2.04926 R67 2.63817 0.00013 -0.00006 0.00009 0.00002 2.63820 R68 2.05266 0.00008 -0.00015 0.00016 0.00002 2.05268 R69 2.63714 0.00012 -0.00021 0.00023 0.00002 2.63716 R70 2.05456 0.00002 -0.00008 0.00006 -0.00002 2.05455 R71 2.63874 0.00011 -0.00028 0.00015 -0.00013 2.63861 R72 2.05432 -0.00002 0.00008 -0.00006 0.00002 2.05435 R73 2.05300 0.00002 -0.00006 0.00003 -0.00003 2.05297 A1 2.03579 -0.00006 0.00142 -0.00021 0.00175 2.03754 A2 1.76067 0.00024 -0.00067 0.00157 0.00088 1.76155 A3 1.80974 -0.00006 -0.00140 0.00003 -0.00179 1.80795 A4 1.93287 -0.00024 -0.00491 0.00022 -0.00486 1.92801 A5 2.04858 0.00002 0.00506 -0.00116 0.00378 2.05236 A6 1.84547 0.00015 -0.00023 -0.00007 -0.00015 1.84532 A7 1.84593 -0.00000 0.00085 0.00025 0.00112 1.84706 A8 1.87005 0.00000 0.00074 -0.00002 0.00070 1.87074 A9 2.03012 0.00008 -0.00284 0.00045 -0.00237 2.02775 A10 1.85894 0.00004 -0.00036 0.00014 -0.00022 1.85872 A11 1.90996 -0.00008 0.00216 -0.00081 0.00142 1.91138 A12 1.93937 -0.00003 -0.00035 -0.00001 -0.00044 1.93894 A13 1.88714 0.00010 0.00117 -0.00034 0.00096 1.88810 A14 1.93485 0.00006 -0.00039 -0.00011 -0.00036 1.93449 A15 1.97065 -0.00016 -0.00209 0.00047 -0.00207 1.96859 A16 1.85379 -0.00001 -0.00007 0.00016 0.00003 1.85381 A17 1.89471 -0.00004 0.00095 -0.00042 0.00063 1.89534 A18 1.91826 0.00006 0.00058 0.00021 0.00096 1.91922 A19 1.92872 0.00004 -0.00124 0.00085 -0.00034 1.92838 A20 1.91966 -0.00029 0.00246 -0.00180 0.00054 1.92020 A21 1.96669 0.00015 0.00299 -0.00018 0.00295 1.96964 A22 1.86528 0.00011 -0.00088 0.00058 -0.00028 1.86500 A23 1.88550 -0.00015 0.00056 -0.00150 -0.00099 1.88451 A24 1.89472 0.00014 -0.00418 0.00213 -0.00210 1.89262 A25 2.04447 -0.00003 -0.00027 0.00045 0.00057 2.04504 A26 1.80267 0.00034 -0.00337 0.00072 -0.00301 1.79966 A27 1.77728 -0.00035 0.00575 -0.00309 0.00253 1.77982 A28 1.97095 -0.00028 -0.01626 0.00228 -0.01397 1.95698 A29 1.99232 0.00035 0.01361 -0.00109 0.01223 2.00454 A30 1.85231 -0.00002 0.00123 0.00046 0.00187 1.85417 A31 1.69286 -0.00006 -0.00303 -0.00021 -0.00393 1.68894 A32 1.49076 -0.00016 -0.00020 0.00061 0.00142 1.49218 A33 3.01315 0.00007 -0.01357 0.00199 -0.01140 3.00175 A34 3.08107 0.00032 0.00842 -0.00048 0.00765 3.08872 A35 1.54679 -0.00000 -0.00008 -0.00136 -0.00383 1.54296 A36 1.55664 0.00020 0.00349 0.00093 0.00652 1.56316 A37 2.13370 0.00013 -0.00153 0.00007 -0.00145 2.13225 A38 2.06043 -0.00007 0.00115 0.00021 0.00136 2.06179 A39 2.08663 -0.00005 0.00020 -0.00024 -0.00004 2.08660 A40 2.09572 -0.00001 0.00019 0.00004 0.00023 2.09595 A41 2.09322 0.00001 -0.00046 0.00024 -0.00021 2.09301 A42 2.09415 -0.00000 0.00030 -0.00030 -0.00000 2.09415 A43 2.09788 0.00003 -0.00044 0.00026 -0.00018 2.09770 A44 2.08295 -0.00004 0.00094 -0.00040 0.00055 2.08350 A45 2.10214 0.00001 -0.00052 0.00017 -0.00036 2.10179 A46 2.09737 -0.00004 0.00002 -0.00010 -0.00009 2.09729 A47 2.08936 0.00008 -0.00026 0.00013 -0.00013 2.08923 A48 2.09645 -0.00004 0.00025 -0.00003 0.00022 2.09667 A49 2.09466 0.00002 0.00018 -0.00000 0.00018 2.09483 A50 2.09011 -0.00004 -0.00012 -0.00008 -0.00020 2.08990 A51 2.09831 0.00002 -0.00007 0.00010 0.00003 2.09834 A52 2.09406 0.00004 -0.00014 0.00004 -0.00010 2.09396 A53 2.09444 -0.00004 -0.00007 0.00019 0.00012 2.09455 A54 2.09467 -0.00000 0.00021 -0.00023 -0.00001 2.09466 A55 2.10233 -0.00014 -0.00108 0.00044 -0.00063 2.10170 A56 2.09785 -0.00003 0.00133 -0.00069 0.00064 2.09849 A57 2.07999 0.00017 -0.00036 0.00022 -0.00014 2.07985 A58 2.10228 -0.00009 0.00032 -0.00022 0.00010 2.10238 A59 2.10353 0.00002 -0.00001 -0.00006 -0.00007 2.10346 A60 2.07734 0.00008 -0.00031 0.00027 -0.00004 2.07730 A61 2.09669 -0.00004 0.00012 -0.00003 0.00009 2.09678 A62 2.09857 -0.00012 0.00039 -0.00021 0.00018 2.09875 A63 2.08776 0.00016 -0.00057 0.00026 -0.00031 2.08745 A64 2.09536 -0.00003 -0.00004 0.00003 -0.00001 2.09535 A65 2.08895 0.00002 -0.00003 0.00000 -0.00003 2.08892 A66 2.09887 0.00001 0.00007 -0.00003 0.00004 2.09891 A67 2.10170 -0.00005 0.00013 -0.00013 -0.00000 2.10170 A68 2.08121 0.00005 0.00004 0.00003 0.00006 2.08128 A69 2.10015 0.00001 -0.00014 0.00009 -0.00006 2.10009 A70 2.09022 0.00005 -0.00015 0.00010 -0.00005 2.09017 A71 2.09557 -0.00000 0.00001 -0.00000 0.00001 2.09558 A72 2.09738 -0.00004 0.00014 -0.00010 0.00003 2.09741 A73 2.07396 0.00074 -0.00560 0.00057 -0.00500 2.06896 A74 2.12180 -0.00062 0.00488 -0.00038 0.00453 2.12634 A75 2.08167 -0.00013 0.00104 -0.00057 0.00048 2.08215 A76 2.10202 0.00005 -0.00072 0.00056 -0.00016 2.10186 A77 2.09799 0.00024 -0.00148 0.00052 -0.00095 2.09703 A78 2.08303 -0.00029 0.00220 -0.00111 0.00109 2.08412 A79 2.09631 0.00006 -0.00035 0.00010 -0.00025 2.09606 A80 2.08962 0.00010 -0.00128 0.00099 -0.00028 2.08935 A81 2.09716 -0.00016 0.00163 -0.00111 0.00053 2.09768 A82 2.09429 0.00003 -0.00019 -0.00003 -0.00023 2.09406 A83 2.09122 -0.00003 0.00044 -0.00022 0.00022 2.09144 A84 2.09766 -0.00000 -0.00025 0.00025 0.00000 2.09766 A85 2.10064 0.00006 -0.00032 0.00030 -0.00002 2.10062 A86 2.08655 -0.00005 0.00048 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2.09013 A123 2.09529 0.00007 -0.00029 0.00022 -0.00007 2.09521 A124 2.08431 0.00002 0.00011 0.00005 0.00016 2.08447 A125 2.09949 -0.00002 0.00016 -0.00024 -0.00008 2.09942 A126 2.09936 -0.00000 -0.00027 0.00018 -0.00009 2.09927 D1 1.61059 -0.00005 0.00912 -0.00033 0.00882 1.61941 D2 -2.69453 -0.00001 0.00943 -0.00007 0.00939 -2.68514 D3 -0.51328 0.00001 0.00751 0.00023 0.00766 -0.50561 D4 -0.48376 0.00011 0.01491 -0.00158 0.01329 -0.47046 D5 1.49431 0.00015 0.01522 -0.00132 0.01387 1.50818 D6 -2.60762 0.00017 0.01330 -0.00102 0.01214 -2.59548 D7 -2.39200 -0.00011 0.01577 -0.00202 0.01368 -2.37832 D8 -0.41393 -0.00007 0.01608 -0.00176 0.01425 -0.39968 D9 1.76731 -0.00005 0.01416 -0.00146 0.01253 1.77984 D10 -0.10592 -0.00012 -0.01791 -0.00073 -0.01887 -0.12479 D11 2.99190 0.00011 -0.00911 -0.00102 -0.01039 2.98151 D12 -2.54163 -0.00002 0.14930 -0.00013 0.14878 -2.39286 D13 1.89371 -0.00002 -0.02144 0.00132 -0.02013 1.87358 D14 -1.29165 0.00022 -0.01264 0.00103 -0.01165 -1.30331 D15 -0.54200 0.00008 0.14578 0.00192 0.14752 -0.39448 D16 -2.26863 -0.00000 -0.02199 0.00053 -0.02154 -2.29017 D17 0.82919 0.00023 -0.01319 0.00024 -0.01306 0.81613 D18 1.57885 0.00009 0.14523 0.00113 0.14611 1.72495 D19 -1.33310 -0.00006 0.01102 0.00133 0.01268 -1.32042 D20 1.73332 -0.00003 0.00837 0.00207 0.01078 1.74410 D21 2.78361 -0.00002 0.01218 0.00055 0.01249 2.79609 D22 -0.43316 0.00001 0.00953 0.00129 0.01058 -0.42258 D23 0.54716 0.00001 0.00920 0.00191 0.01103 0.55819 D24 -2.66960 0.00004 0.00655 0.00265 0.00912 -2.66048 D25 -0.58228 0.00011 -0.00465 -0.00110 -0.00590 -0.58818 D26 2.64331 0.00014 -0.00311 -0.00080 -0.00405 2.63926 D27 1.69066 -0.00000 -0.00017 -0.00224 -0.00223 1.68843 D28 -1.36693 0.00003 0.00137 -0.00193 -0.00039 -1.36731 D29 -2.42695 -0.00019 -0.00334 -0.00280 -0.00617 -2.43312 D30 0.79865 -0.00016 -0.00180 -0.00249 -0.00432 0.79432 D31 -2.80065 -0.00009 0.00311 -0.00027 0.00287 -2.79778 D32 -0.77521 -0.00001 0.00350 -0.00033 0.00326 -0.77194 D33 1.38592 -0.00001 0.00244 0.00020 0.00272 1.38865 D34 1.39287 -0.00007 0.00227 -0.00028 0.00194 1.39481 D35 -2.86487 0.00001 0.00266 -0.00035 0.00233 -2.86254 D36 -0.70374 0.00001 0.00160 0.00019 0.00180 -0.70195 D37 -0.65513 -0.00005 0.00160 0.00005 0.00160 -0.65353 D38 1.37031 0.00003 0.00199 -0.00001 0.00199 1.37231 D39 -2.75174 0.00004 0.00093 0.00052 0.00146 -2.75029 D40 2.80141 0.00004 0.00122 0.00270 0.00388 2.80529 D41 0.74607 0.00006 0.00154 0.00257 0.00410 0.75017 D42 -1.37053 -0.00001 0.00312 0.00126 0.00440 -1.36614 D43 0.70914 0.00004 0.00043 0.00312 0.00356 0.71270 D44 -1.34620 0.00006 0.00075 0.00299 0.00378 -1.34242 D45 2.82038 -0.00001 0.00233 0.00167 0.00407 2.82446 D46 -1.31154 0.00004 -0.00035 0.00305 0.00264 -1.30890 D47 2.91631 0.00006 -0.00003 0.00292 0.00286 2.91917 D48 0.79971 -0.00001 0.00154 0.00161 0.00316 0.80286 D49 0.54318 0.00001 -0.01942 -0.00186 -0.02141 0.52177 D50 2.72148 -0.00011 -0.04318 0.00195 -0.04141 2.68007 D51 -1.64282 -0.00014 -0.04101 0.00165 -0.03951 -1.68233 D52 2.67892 0.00006 -0.01866 -0.00196 -0.02062 2.65830 D53 -1.42596 -0.00006 -0.04242 0.00185 -0.04061 -1.46657 D54 0.49293 -0.00009 -0.04024 0.00155 -0.03871 0.45421 D55 -1.58756 0.00018 -0.02158 -0.00096 -0.02256 -1.61012 D56 0.59074 0.00007 -0.04534 0.00285 -0.04255 0.54819 D57 2.50963 0.00003 -0.04317 0.00255 -0.04065 2.46897 D58 0.08781 0.00015 0.02420 0.00144 0.02601 0.11382 D59 -2.24831 0.00012 -0.05103 0.00009 -0.05109 -2.29939 D60 -3.13699 0.00019 0.00044 0.00266 0.00212 -3.13487 D61 -2.00334 -0.00005 0.04246 -0.00180 0.04114 -1.96220 D62 1.94372 -0.00009 -0.03277 -0.00314 -0.03595 1.90777 D63 1.05504 -0.00002 0.01870 -0.00058 0.01726 1.07229 D64 2.16193 -0.00007 0.04309 -0.00336 0.04029 2.20222 D65 -0.17419 -0.00011 -0.03214 -0.00470 -0.03680 -0.21100 D66 -1.06288 -0.00004 0.01933 -0.00214 0.01640 -1.04647 D67 -0.93587 -0.00012 -0.01350 -0.00346 -0.01714 -0.95301 D68 2.32169 -0.00003 -0.01747 0.00042 -0.01724 2.30445 D69 1.28944 -0.00010 -0.02625 -0.00096 -0.02704 1.26240 D70 -1.73619 -0.00000 -0.03022 0.00291 -0.02714 -1.76333 D71 -2.79836 0.00015 -0.01892 -0.00050 -0.01940 -2.81776 D72 0.45920 0.00024 -0.02289 0.00337 -0.01950 0.43970 D73 -0.98665 -0.00003 0.00456 0.00533 0.01021 -0.97644 D74 2.12514 -0.00012 0.01033 -0.00014 0.01052 2.13565 D75 3.07636 0.00006 -0.00724 0.00765 0.00010 3.07646 D76 -0.09504 -0.00003 -0.00146 0.00218 0.00040 -0.09463 D77 0.89407 0.00020 0.00338 0.00511 0.00847 0.90254 D78 -2.27733 0.00011 0.00915 -0.00036 0.00877 -2.26855 D79 1.42939 -0.00003 0.00502 0.00310 0.00751 1.43691 D80 -1.70100 0.00002 0.00463 0.00235 0.00637 -1.69462 D81 -2.51325 -0.00002 0.07925 0.00445 0.08366 -2.42959 D82 0.63954 0.00003 0.07887 0.00370 0.08252 0.72206 D83 -1.62480 -0.00009 0.02780 0.00184 0.03029 -1.59451 D84 1.52800 -0.00004 0.02741 0.00108 0.02915 1.55714 D85 3.06996 0.00004 -0.00341 0.00122 -0.00220 3.06776 D86 -0.08590 0.00000 -0.00116 -0.00025 -0.00141 -0.08731 D87 0.00463 0.00000 -0.00077 0.00045 -0.00032 0.00431 D88 3.13195 -0.00003 0.00148 -0.00101 0.00047 3.13242 D89 -3.06595 -0.00006 0.00396 -0.00145 0.00251 -3.06344 D90 0.09747 -0.00008 0.00497 -0.00317 0.00180 0.09927 D91 0.00256 -0.00002 0.00131 -0.00072 0.00058 0.00315 D92 -3.11720 -0.00004 0.00231 -0.00244 -0.00013 -3.11732 D93 -0.00696 0.00000 -0.00002 -0.00012 -0.00014 -0.00709 D94 3.13204 0.00001 -0.00000 0.00010 0.00010 3.13214 D95 -3.13427 0.00004 -0.00226 0.00134 -0.00092 -3.13519 D96 0.00473 0.00004 -0.00225 0.00156 -0.00068 0.00404 D97 -0.00745 0.00003 -0.00106 0.00067 -0.00039 -0.00784 D98 -3.13308 -0.00000 0.00009 -0.00046 -0.00037 -3.13345 D99 3.11207 0.00005 -0.00206 0.00240 0.00034 3.11241 D100 -0.01356 0.00002 -0.00091 0.00127 0.00036 -0.01320 D101 0.00206 0.00001 0.00027 0.00006 0.00033 0.00240 D102 3.13709 0.00002 -0.00026 0.00050 0.00025 3.13734 D103 -3.13692 -0.00000 0.00026 -0.00017 0.00009 -3.13683 D104 -0.00189 0.00001 -0.00027 0.00028 0.00001 -0.00188 D105 0.00514 -0.00002 0.00026 -0.00033 -0.00007 0.00507 D106 -3.12989 -0.00003 0.00079 -0.00078 0.00002 -3.12987 D107 3.13069 0.00001 -0.00089 0.00079 -0.00009 3.13060 D108 -0.00433 0.00000 -0.00036 0.00035 -0.00001 -0.00434 D109 -3.07096 0.00000 0.00270 -0.00097 0.00173 -3.06923 D110 0.06086 0.00001 0.00206 -0.00082 0.00124 0.06210 D111 -0.01251 -0.00003 0.00126 -0.00132 -0.00006 -0.01258 D112 3.11931 -0.00002 0.00062 -0.00116 -0.00055 3.11876 D113 3.07719 0.00001 -0.00338 0.00154 -0.00184 3.07535 D114 -0.04462 -0.00002 -0.00045 0.00032 -0.00012 -0.04473 D115 0.01853 0.00006 -0.00182 0.00183 0.00001 0.01853 D116 -3.10328 0.00002 0.00111 0.00062 0.00173 -3.10155 D117 -0.00028 0.00000 -0.00030 0.00031 0.00001 -0.00027 D118 3.14037 0.00002 -0.00100 0.00080 -0.00021 3.14017 D119 -3.13225 -0.00001 0.00033 0.00016 0.00049 -3.13175 D120 0.00841 0.00001 -0.00037 0.00064 0.00027 0.00868 D121 -0.01184 -0.00004 0.00144 -0.00134 0.00010 -0.01174 D122 -3.13699 0.00000 -0.00028 0.00022 -0.00006 -3.13705 D123 3.11009 -0.00001 -0.00147 -0.00014 -0.00161 3.10848 D124 -0.01507 0.00003 -0.00319 0.00143 -0.00176 -0.01683 D125 0.00717 0.00001 -0.00010 0.00020 0.00009 0.00726 D126 -3.14134 -0.00001 0.00070 -0.00054 0.00016 -3.14118 D127 -3.13348 -0.00001 0.00060 -0.00029 0.00031 -3.13316 D128 0.00120 -0.00004 0.00141 -0.00102 0.00038 0.00158 D129 -0.00111 0.00001 -0.00047 0.00032 -0.00015 -0.00126 D130 -3.13578 0.00004 -0.00127 0.00105 -0.00022 -3.13600 D131 3.12386 -0.00003 0.00127 -0.00126 0.00001 3.12387 D132 -0.01081 -0.00001 0.00047 -0.00053 -0.00006 -0.01087 D133 -3.05724 0.00012 -0.00344 0.00375 0.00035 -3.05689 D134 0.06602 0.00007 -0.00351 0.00219 -0.00129 0.06472 D135 -0.02890 -0.00001 0.00076 -0.00002 0.00073 -0.02817 D136 3.09436 -0.00005 0.00068 -0.00158 -0.00091 3.09345 D137 3.05359 -0.00005 0.00241 -0.00326 -0.00082 3.05278 D138 -0.07346 -0.00003 0.00131 -0.00171 -0.00037 -0.07382 D139 0.02846 -0.00001 -0.00112 0.00056 -0.00056 0.02790 D140 -3.09859 0.00001 -0.00222 0.00211 -0.00011 -3.09870 D141 0.01060 0.00002 0.00000 -0.00031 -0.00030 0.01031 D142 -3.13721 0.00000 -0.00065 -0.00023 -0.00088 -3.13809 D143 -3.11281 0.00006 0.00012 0.00122 0.00136 -3.11145 D144 0.02256 0.00004 -0.00053 0.00130 0.00078 0.02334 D145 -0.00989 0.00002 0.00072 -0.00077 -0.00005 -0.00995 D146 3.14094 0.00003 -0.00065 0.00040 -0.00025 3.14068 D147 3.11709 0.00000 0.00179 -0.00232 -0.00051 3.11658 D148 -0.01526 0.00001 0.00042 -0.00114 -0.00071 -0.01597 D149 0.00829 -0.00001 -0.00044 0.00011 -0.00033 0.00795 D150 3.13869 -0.00002 -0.00004 -0.00005 -0.00009 3.13860 D151 -3.12706 0.00000 0.00022 0.00003 0.00025 -3.12681 D152 0.00334 -0.00000 0.00062 -0.00013 0.00049 0.00383 D153 -0.00866 -0.00001 0.00007 0.00043 0.00050 -0.00815 D154 -3.13905 -0.00000 -0.00033 0.00059 0.00026 -3.13879 D155 3.12365 -0.00002 0.00145 -0.00075 0.00071 3.12436 D156 -0.00675 -0.00001 0.00105 -0.00059 0.00047 -0.00628 D157 3.10651 -0.00004 0.00457 -0.00361 0.00096 3.10747 D158 -0.05718 0.00001 0.00284 -0.00148 0.00136 -0.05582 D159 -0.00527 0.00004 -0.00120 0.00186 0.00066 -0.00461 D160 3.11423 0.00010 -0.00293 0.00399 0.00106 3.11529 D161 -3.09939 0.00005 -0.00430 0.00316 -0.00114 -3.10053 D162 0.07945 0.00001 -0.00137 0.00112 -0.00025 0.07921 D163 0.01296 -0.00005 0.00140 -0.00224 -0.00084 0.01212 D164 -3.09138 -0.00010 0.00433 -0.00429 0.00004 -3.09133 D165 -0.00554 0.00001 -0.00019 -0.00001 -0.00021 -0.00575 D166 3.13355 -0.00001 -0.00002 -0.00003 -0.00005 3.13349 D167 -3.12515 -0.00005 0.00151 -0.00212 -0.00061 -3.12576 D168 0.01394 -0.00006 0.00168 -0.00214 -0.00046 0.01348 D169 -0.00989 0.00002 -0.00021 0.00079 0.00058 -0.00931 D170 -3.13845 0.00001 -0.00044 0.00052 0.00008 -3.13837 D171 3.09403 0.00006 -0.00315 0.00283 -0.00032 3.09371 D172 -0.03453 0.00005 -0.00338 0.00256 -0.00082 -0.03535 D173 0.00870 -0.00004 0.00140 -0.00146 -0.00006 0.00864 D174 -3.14022 -0.00002 0.00087 -0.00052 0.00035 -3.13987 D175 -3.13038 -0.00003 0.00122 -0.00144 -0.00022 -3.13060 D176 0.00389 -0.00001 0.00070 -0.00050 0.00020 0.00408 D177 -0.00099 0.00003 -0.00120 0.00107 -0.00012 -0.00112 D178 -3.13525 0.00001 -0.00067 0.00013 -0.00054 -3.13579 D179 3.12749 0.00004 -0.00097 0.00135 0.00038 3.12787 D180 -0.00677 0.00002 -0.00044 0.00041 -0.00004 -0.00680 D181 -3.11056 0.00004 -0.00196 0.00062 -0.00135 -3.11191 D182 0.01850 -0.00004 0.00159 -0.00068 0.00090 0.01940 D183 0.01972 -0.00001 -0.00159 0.00139 -0.00020 0.01953 D184 -3.13440 -0.00009 0.00196 0.00008 0.00205 -3.13235 D185 3.11605 -0.00001 0.00082 0.00066 0.00146 3.11751 D186 -0.01308 -0.00001 0.00223 -0.00027 0.00194 -0.01114 D187 -0.01487 0.00005 0.00041 -0.00004 0.00038 -0.01449 D188 3.13919 0.00005 0.00183 -0.00097 0.00086 3.14005 D189 -0.00634 -0.00005 0.00243 -0.00223 0.00020 -0.00614 D190 3.13461 -0.00003 0.00158 -0.00095 0.00063 3.13524 D191 -3.13556 0.00004 -0.00108 -0.00093 -0.00201 -3.13757 D192 0.00540 0.00006 -0.00193 0.00035 -0.00158 0.00381 D193 -0.00346 -0.00002 -0.00007 -0.00048 -0.00056 -0.00402 D194 -3.13618 -0.00003 0.00147 -0.00116 0.00031 -3.13588 D195 3.12575 -0.00002 -0.00148 0.00045 -0.00104 3.12471 D196 -0.00697 -0.00003 0.00006 -0.00023 -0.00018 -0.00715 D197 -0.01217 0.00007 -0.00205 0.00168 -0.00037 -0.01254 D198 3.13769 0.00004 -0.00210 0.00182 -0.00028 3.13741 D199 3.13006 0.00005 -0.00120 0.00040 -0.00080 3.12926 D200 -0.00326 0.00001 -0.00124 0.00054 -0.00071 -0.00397 D201 0.01702 -0.00004 0.00088 -0.00034 0.00055 0.01757 D202 -3.13284 -0.00000 0.00093 -0.00048 0.00045 -3.13239 D203 -3.13346 -0.00003 -0.00066 0.00034 -0.00032 -3.13378 D204 -0.00014 0.00001 -0.00061 0.00020 -0.00041 -0.00055 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.328479 0.001800 NO RMS Displacement 0.063846 0.001200 NO Predicted change in Energy=-1.840442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487136 -0.224552 -1.122408 2 6 0 -0.824158 -0.439493 -2.853495 3 1 0 -0.636599 -1.511413 -2.970379 4 1 0 -1.635026 -0.188994 -3.543544 5 6 0 0.453559 0.345465 -3.192897 6 1 0 0.530101 0.418981 -4.283635 7 1 0 0.389516 1.375187 -2.820210 8 6 0 1.725907 -0.328170 -2.656830 9 1 0 2.607407 0.044091 -3.184972 10 1 0 1.681775 -1.406922 -2.834266 11 15 0 1.984160 -0.040343 -0.831110 12 46 0 0.037585 0.247669 0.510578 13 6 0 -2.244621 -1.863985 -0.835194 14 6 0 -3.464247 -2.233440 -1.414863 15 6 0 -1.524030 -2.802793 -0.081621 16 6 0 -3.959620 -3.525584 -1.238248 17 1 0 -4.030582 -1.509692 -1.991671 18 6 0 -2.017930 -4.095552 0.085175 19 1 0 -0.588409 -2.506205 0.386226 20 6 0 -3.237894 -4.457290 -0.490571 21 1 0 -4.910546 -3.802804 -1.683304 22 1 0 -1.458089 -4.813944 0.676066 23 1 0 -3.627733 -5.461093 -0.351418 24 6 0 -2.882350 0.934678 -1.338039 25 6 0 -2.826910 1.938321 -2.315744 26 6 0 -3.976060 0.895339 -0.459496 27 6 0 -3.852742 2.876984 -2.424307 28 1 0 -1.981158 2.002099 -2.992703 29 6 0 -5.001354 1.830873 -0.576862 30 1 0 -4.018613 0.150532 0.325909 31 6 0 -4.944454 2.822296 -1.557468 32 1 0 -3.796359 3.649609 -3.185113 33 1 0 -5.838287 1.789736 0.112934 34 1 0 -5.743379 3.552705 -1.642044 35 6 0 2.965045 -1.492754 -0.317338 36 6 0 2.465360 -2.773762 -0.600272 37 6 0 4.119809 -1.365015 0.462983 38 6 0 3.129334 -3.907719 -0.138634 39 1 0 1.544920 -2.887834 -1.166950 40 6 0 4.782082 -2.503043 0.923825 41 1 0 4.488715 -0.378702 0.718912 42 6 0 4.293435 -3.773905 0.621458 43 1 0 2.735969 -4.894122 -0.365961 44 1 0 5.677610 -2.393861 1.527821 45 1 0 4.810273 -4.657192 0.984177 46 6 0 3.135381 1.380427 -0.830078 47 6 0 4.360958 1.325209 -1.512189 48 6 0 2.771380 2.558526 -0.165034 49 6 0 5.205623 2.432715 -1.532935 50 1 0 4.665819 0.409841 -2.011040 51 6 0 3.616003 3.669301 -0.195399 52 1 0 1.847481 2.585729 0.400532 53 6 0 4.830597 3.608757 -0.877879 54 1 0 6.155343 2.378719 -2.056745 55 1 0 3.326956 4.576932 0.325407 56 1 0 5.488708 4.472461 -0.895675 57 6 0 -1.586826 0.582077 1.706056 58 6 0 -2.287223 -0.439415 2.353750 59 6 0 -2.018408 1.903554 1.868140 60 6 0 -3.413949 -0.148132 3.131150 61 1 0 -1.968623 -1.470946 2.251758 62 6 0 -3.138453 2.197641 2.647905 63 1 0 -1.486836 2.711956 1.374363 64 6 0 -3.847319 1.170644 3.274340 65 1 0 -3.951302 -0.954758 3.623748 66 1 0 -3.462940 3.229263 2.758713 67 1 0 -4.724124 1.397150 3.874459 68 35 0 1.539663 0.535361 2.503955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139577 0.0699727 0.0635618 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5588.0415215761 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5587.8199603816 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25029 LenP2D= 76305. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999955 0.009278 0.000262 0.002067 Ang= 1.09 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36232902 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25029 LenP2D= 76305. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000579473 -0.000139887 -0.000135357 2 6 -0.000300562 0.000294278 -0.000212855 3 1 -0.000149439 0.000054725 0.000048617 4 1 0.000071258 0.000008893 -0.000053491 5 6 0.000249429 -0.000475134 0.000290531 6 1 -0.000079866 -0.000066306 0.000152940 7 1 0.000039733 0.000102122 -0.000066589 8 6 -0.000191780 0.000131645 -0.000358626 9 1 -0.000197231 0.000106121 -0.000170725 10 1 0.000269308 0.000233025 0.000103953 11 15 -0.000754835 -0.000349026 0.000078057 12 46 0.000632468 0.000752594 0.000483614 13 6 -0.000736025 -0.000168151 -0.000529780 14 6 0.000310973 -0.000101915 0.000360107 15 6 -0.000059877 0.000159635 -0.000289729 16 6 0.000221694 0.000371283 -0.000039024 17 1 0.000182642 0.000049291 -0.000065489 18 6 0.000432790 -0.000145997 0.000100465 19 1 0.000031351 0.000062315 0.000217608 20 6 -0.000447859 -0.000251009 -0.000152230 21 1 -0.000039945 -0.000066309 0.000032683 22 1 -0.000044684 0.000006118 -0.000018223 23 1 0.000006137 0.000011418 0.000042696 24 6 -0.000000582 -0.000026707 -0.000095918 25 6 -0.000173755 0.000012675 -0.000046011 26 6 -0.000094870 0.000238275 -0.000192284 27 6 -0.000071413 0.000009303 -0.000045115 28 1 -0.000044219 -0.000002162 -0.000020251 29 6 0.000091363 -0.000106291 0.000132492 30 1 -0.000132941 -0.000271360 0.000082436 31 6 0.000023503 0.000017850 0.000057508 32 1 0.000037291 -0.000003424 0.000038881 33 1 -0.000032585 0.000021444 -0.000061781 34 1 -0.000015058 -0.000012061 -0.000057227 35 6 0.000490392 0.000045344 0.000493269 36 6 -0.000247417 0.000170069 -0.000317589 37 6 0.000097784 0.000286551 -0.000339342 38 6 0.000017069 -0.000110013 -0.000048535 39 1 -0.000070793 -0.000294900 0.000117609 40 6 0.000069362 0.000061145 0.000011727 41 1 -0.000118057 -0.000230114 0.000140660 42 6 0.000016145 -0.000090118 0.000069622 43 1 -0.000005020 0.000031228 0.000029228 44 1 0.000013663 -0.000006242 -0.000061453 45 1 -0.000011890 0.000005532 -0.000008934 46 6 0.000289195 0.000115174 -0.000746812 47 6 -0.000130148 -0.000019122 0.000096802 48 6 -0.000235540 -0.000160154 0.000376899 49 6 0.000048196 0.000080968 0.000056201 50 1 0.000184851 -0.000051339 0.000208246 51 6 0.000023694 0.000060452 -0.000002618 52 1 0.000169280 -0.000016277 -0.000011784 53 6 0.000042589 -0.000035332 0.000006852 54 1 0.000002629 -0.000010928 -0.000014735 55 1 0.000001277 -0.000005483 0.000018044 56 1 -0.000018249 -0.000044468 -0.000006074 57 6 -0.000597019 -0.000163932 -0.000111870 58 6 -0.000016565 -0.000254695 -0.000157643 59 6 -0.000082303 -0.000019851 0.000206773 60 6 0.000019206 0.000100414 0.000217099 61 1 -0.000010578 -0.000161093 0.000419046 62 6 0.000250836 0.000136044 -0.000077427 63 1 0.000035694 0.000165272 -0.000078995 64 6 -0.000010114 -0.000067648 -0.000139371 65 1 0.000002212 -0.000029403 0.000050600 66 1 -0.000076093 -0.000003252 0.000007124 67 1 0.000004408 -0.000030908 -0.000043635 68 35 0.000239410 0.000089807 0.000029135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754835 RMS 0.000208065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883903 RMS 0.000154267 Search for a local minimum. Step number 73 out of a maximum of 408 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 69 71 72 73 DE= 2.02D-05 DEPred=-1.84D-06 R=-1.10D+01 Trust test=-1.10D+01 RLast= 3.32D-01 DXMaxT set to 1.95D-01 ITU= -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 ITU= 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00107 0.00206 0.00226 0.00315 Eigenvalues --- 0.00564 0.00623 0.00707 0.01219 0.01268 Eigenvalues --- 0.01480 0.01633 0.01671 0.01736 0.01818 Eigenvalues --- 0.01950 0.01982 0.02019 0.02051 0.02058 Eigenvalues --- 0.02072 0.02079 0.02094 0.02097 0.02105 Eigenvalues --- 0.02108 0.02117 0.02123 0.02127 0.02129 Eigenvalues --- 0.02132 0.02136 0.02138 0.02142 0.02142 Eigenvalues --- 0.02144 0.02146 0.02149 0.02150 0.02153 Eigenvalues --- 0.02157 0.02161 0.02166 0.02170 0.02182 Eigenvalues --- 0.02185 0.02193 0.02201 0.02213 0.02243 Eigenvalues --- 0.02301 0.02352 0.02419 0.02479 0.02632 Eigenvalues --- 0.02922 0.03241 0.03551 0.04082 0.04407 Eigenvalues --- 0.04618 0.04828 0.05299 0.05683 0.06278 Eigenvalues --- 0.07013 0.07971 0.07986 0.08238 0.08601 Eigenvalues --- 0.08920 0.09174 0.09363 0.10845 0.11063 Eigenvalues --- 0.12369 0.12626 0.13339 0.14575 0.14780 Eigenvalues --- 0.15477 0.15790 0.15904 0.15938 0.15974 Eigenvalues --- 0.15989 0.15993 0.15997 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16023 0.16049 0.16074 0.16082 0.16095 Eigenvalues --- 0.16117 0.16166 0.16432 0.16575 0.16710 Eigenvalues --- 0.17197 0.18068 0.18137 0.20737 0.21338 Eigenvalues --- 0.21727 0.21883 0.21987 0.22004 0.22012 Eigenvalues --- 0.22029 0.22042 0.22066 0.22076 0.22120 Eigenvalues --- 0.22427 0.22697 0.23049 0.23352 0.23517 Eigenvalues --- 0.23584 0.23919 0.24053 0.24521 0.24916 Eigenvalues --- 0.25515 0.27048 0.27930 0.29052 0.30533 Eigenvalues --- 0.33708 0.34013 0.34083 0.34223 0.34287 Eigenvalues --- 0.34549 0.34768 0.34928 0.35007 0.35045 Eigenvalues --- 0.35085 0.35097 0.35119 0.35145 0.35187 Eigenvalues --- 0.35240 0.35266 0.35269 0.35271 0.35282 Eigenvalues --- 0.35358 0.35444 0.35470 0.35492 0.35559 Eigenvalues --- 0.35692 0.35961 0.36205 0.36351 0.36475 Eigenvalues --- 0.37468 0.40030 0.40793 0.41297 0.41553 Eigenvalues --- 0.41817 0.41889 0.41958 0.42040 0.42160 Eigenvalues --- 0.42535 0.43933 0.44428 0.45041 0.45268 Eigenvalues --- 0.45311 0.45503 0.45588 0.45729 0.45778 Eigenvalues --- 0.45997 0.46055 0.46247 0.46284 0.46346 Eigenvalues --- 0.46390 0.46460 0.46600 0.46728 0.46913 Eigenvalues --- 0.48962 0.53197 1.73955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.68763549D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39438 0.05342 0.00000 0.33243 0.21977 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02921515 RMS(Int)= 0.00021104 Iteration 2 RMS(Cart)= 0.00026469 RMS(Int)= 0.00017080 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00017080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52645 0.00020 -0.00046 -0.00031 -0.00068 3.52577 R2 4.31521 -0.00070 -0.00050 0.00033 -0.00046 4.31474 R3 3.45568 -0.00015 -0.00021 -0.00045 -0.00066 3.45502 R4 3.45202 -0.00031 -0.00023 -0.00117 -0.00140 3.45062 R5 2.06824 0.00001 0.00015 -0.00007 0.00008 2.06832 R6 2.06700 0.00004 0.00015 0.00002 0.00017 2.06718 R7 2.90546 -0.00014 0.00032 -0.00091 -0.00038 2.90507 R8 2.07093 0.00008 0.00000 0.00010 0.00010 2.07103 R9 2.07296 0.00011 0.00010 0.00012 0.00023 2.07318 R10 2.90307 -0.00006 0.00061 -0.00183 -0.00074 2.90233 R11 2.06539 0.00018 0.00024 -0.00005 0.00019 2.06558 R12 2.06762 -0.00005 -0.00004 0.00014 0.00010 2.06772 R13 3.52665 -0.00012 -0.00234 0.00082 -0.00141 3.52524 R14 4.50066 -0.00008 0.00092 -0.00021 0.00039 4.50105 R15 3.45132 0.00003 -0.00076 -0.00013 -0.00088 3.45044 R16 3.45562 -0.00031 0.00056 -0.00105 -0.00049 3.45513 R17 3.86342 -0.00048 -0.00035 0.00012 -0.00022 3.86319 R18 4.74790 -0.00020 -0.00054 -0.00018 -0.00071 4.74719 R19 2.64562 0.00058 0.00027 -0.00003 0.00024 2.64586 R20 2.65134 -0.00012 -0.00023 0.00017 -0.00006 2.65128 R21 2.63630 -0.00004 -0.00008 0.00007 -0.00000 2.63630 R22 2.05038 0.00013 -0.00004 0.00013 0.00009 2.05047 R23 2.63411 0.00014 0.00000 -0.00002 -0.00001 2.63410 R24 2.05471 -0.00014 -0.00002 -0.00030 -0.00032 2.05439 R25 2.63750 0.00030 0.00015 0.00001 0.00015 2.63765 R26 2.05206 -0.00003 -0.00003 -0.00001 -0.00004 2.05202 R27 2.63930 -0.00029 -0.00019 -0.00004 -0.00024 2.63906 R28 2.05160 0.00002 0.00001 0.00003 0.00003 2.05164 R29 2.05186 0.00001 0.00001 -0.00001 -0.00000 2.05186 R30 2.64985 -0.00003 0.00003 -0.00005 -0.00002 2.64983 R31 2.65208 -0.00017 0.00019 -0.00000 0.00018 2.65226 R32 2.63561 -0.00000 0.00003 -0.00004 -0.00000 2.63561 R33 2.05071 0.00003 -0.00014 0.00015 0.00001 2.05073 R34 2.63224 -0.00005 0.00001 -0.00016 -0.00015 2.63208 R35 2.04703 0.00024 0.00029 -0.00007 0.00022 2.04725 R36 2.63631 0.00009 0.00005 0.00001 0.00006 2.63637 R37 2.05186 -0.00000 -0.00000 0.00001 0.00001 2.05187 R38 2.63733 0.00008 0.00000 0.00013 0.00014 2.63747 R39 2.05100 -0.00001 -0.00002 0.00001 -0.00001 2.05099 R40 2.05184 0.00000 0.00001 -0.00003 -0.00002 2.05182 R41 2.65284 -0.00004 -0.00058 0.00005 -0.00052 2.65232 R42 2.64474 0.00013 0.00097 -0.00057 0.00041 2.64514 R43 2.63197 0.00009 0.00045 -0.00029 0.00017 2.63214 R44 2.05394 -0.00010 -0.00013 0.00012 -0.00001 2.05392 R45 2.63621 -0.00003 -0.00038 0.00015 -0.00023 2.63598 R46 2.04789 -0.00018 -0.00034 0.00022 -0.00012 2.04777 R47 2.63938 -0.00010 -0.00037 0.00025 -0.00013 2.63926 R48 2.05225 0.00000 -0.00004 0.00002 -0.00003 2.05222 R49 2.63567 -0.00004 0.00015 -0.00013 0.00003 2.63570 R50 2.05164 0.00002 0.00002 0.00001 0.00003 2.05167 R51 2.05179 -0.00000 0.00000 -0.00003 -0.00002 2.05177 R52 2.65260 -0.00002 0.00003 0.00006 0.00010 2.65270 R53 2.64744 -0.00046 -0.00058 -0.00009 -0.00067 2.64677 R54 2.63240 -0.00008 -0.00010 0.00005 -0.00005 2.63235 R55 2.05250 0.00017 0.00011 0.00020 0.00031 2.05281 R56 2.63759 0.00001 0.00011 -0.00007 0.00004 2.63763 R57 2.04771 0.00015 0.00034 -0.00036 -0.00002 2.04770 R58 2.64077 0.00003 0.00014 -0.00004 0.00010 2.64087 R59 2.05213 -0.00001 -0.00000 -0.00001 -0.00001 2.05212 R60 2.63526 0.00006 -0.00008 0.00007 -0.00001 2.63525 R61 2.05153 -0.00002 0.00001 -0.00002 -0.00002 2.05152 R62 2.05226 -0.00001 -0.00001 0.00000 -0.00001 2.05225 R63 2.64123 0.00021 0.00044 -0.00029 0.00015 2.64138 R64 2.64483 0.00008 0.00023 0.00011 0.00034 2.64517 R65 2.64475 -0.00006 -0.00010 0.00008 -0.00002 2.64473 R66 2.04926 0.00039 0.00018 0.00010 0.00028 2.04954 R67 2.63820 0.00019 0.00007 -0.00004 0.00003 2.63823 R68 2.05268 0.00013 -0.00002 0.00002 0.00000 2.05268 R69 2.63716 0.00018 0.00008 -0.00000 0.00008 2.63723 R70 2.05455 0.00003 0.00003 0.00001 0.00004 2.05459 R71 2.63861 0.00015 0.00011 0.00005 0.00016 2.63877 R72 2.05435 -0.00002 -0.00005 0.00002 -0.00003 2.05432 R73 2.05297 0.00003 0.00001 0.00003 0.00004 2.05301 A1 2.03754 -0.00007 -0.00134 0.00035 -0.00141 2.03612 A2 1.76155 0.00036 -0.00013 0.00217 0.00200 1.76355 A3 1.80795 0.00013 0.00048 0.00017 0.00102 1.80897 A4 1.92801 -0.00033 0.00556 -0.00494 0.00080 1.92881 A5 2.05236 -0.00019 -0.00428 0.00124 -0.00299 2.04937 A6 1.84532 0.00022 0.00018 0.00146 0.00152 1.84684 A7 1.84706 0.00007 -0.00062 0.00070 0.00005 1.84710 A8 1.87074 -0.00004 -0.00038 0.00037 -0.00008 1.87066 A9 2.02775 0.00002 0.00165 -0.00072 0.00110 2.02884 A10 1.85872 0.00003 -0.00002 -0.00004 -0.00004 1.85868 A11 1.91138 -0.00014 -0.00126 0.00116 -0.00026 1.91112 A12 1.93894 0.00006 0.00047 -0.00134 -0.00080 1.93813 A13 1.88810 0.00007 -0.00054 -0.00025 -0.00090 1.88720 A14 1.93449 -0.00008 0.00098 -0.00035 0.00053 1.93503 A15 1.96859 0.00002 0.00028 0.00056 0.00117 1.96976 A16 1.85381 0.00003 -0.00018 0.00014 0.00000 1.85382 A17 1.89534 -0.00008 -0.00035 -0.00077 -0.00123 1.89412 A18 1.91922 0.00003 -0.00026 0.00062 0.00028 1.91950 A19 1.92838 0.00016 0.00096 -0.00121 -0.00031 1.92808 A20 1.92020 -0.00035 -0.00220 0.00009 -0.00207 1.91813 A21 1.96964 0.00003 -0.00273 0.00275 0.00005 1.96969 A22 1.86500 0.00008 0.00095 -0.00034 0.00061 1.86561 A23 1.88451 -0.00012 0.00078 -0.00068 0.00008 1.88460 A24 1.89262 0.00021 0.00250 -0.00077 0.00174 1.89435 A25 2.04504 -0.00010 -0.00131 0.00116 -0.00034 2.04470 A26 1.79966 0.00044 0.00213 0.00076 0.00328 1.80294 A27 1.77982 -0.00021 -0.00413 0.00313 -0.00087 1.77895 A28 1.95698 -0.00030 0.01770 -0.01510 0.00269 1.95967 A29 2.00454 0.00023 -0.01292 0.00855 -0.00418 2.00036 A30 1.85417 -0.00001 -0.00237 0.00239 -0.00021 1.85397 A31 1.68894 0.00016 0.00278 -0.00187 0.00175 1.69069 A32 1.49218 -0.00045 -0.00046 0.00067 0.00008 1.49226 A33 3.00175 -0.00017 0.00994 -0.00688 0.00371 3.00546 A34 3.08872 0.00039 -0.00758 0.00428 -0.00312 3.08560 A35 1.54296 -0.00004 0.00052 -0.00225 -0.00029 1.54267 A36 1.56316 0.00031 -0.00290 0.00338 -0.00150 1.56165 A37 2.13225 0.00030 0.00132 0.00078 0.00210 2.13435 A38 2.06179 -0.00022 -0.00110 -0.00023 -0.00133 2.06046 A39 2.08660 -0.00007 -0.00012 -0.00042 -0.00054 2.08606 A40 2.09595 -0.00007 -0.00012 0.00033 0.00021 2.09616 A41 2.09301 0.00012 -0.00000 0.00026 0.00025 2.09326 A42 2.09415 -0.00005 0.00012 -0.00059 -0.00048 2.09367 A43 2.09770 0.00006 0.00029 0.00014 0.00043 2.09813 A44 2.08350 -0.00003 -0.00049 0.00019 -0.00029 2.08320 A45 2.10179 -0.00003 0.00019 -0.00032 -0.00013 2.10166 A46 2.09729 -0.00003 0.00008 -0.00001 0.00007 2.09736 A47 2.08923 0.00009 0.00016 -0.00007 0.00009 2.08932 A48 2.09667 -0.00006 -0.00024 0.00008 -0.00016 2.09651 A49 2.09483 0.00004 -0.00018 0.00019 0.00001 2.09484 A50 2.08990 -0.00007 0.00014 -0.00040 -0.00026 2.08964 A51 2.09834 0.00003 0.00005 0.00021 0.00026 2.09859 A52 2.09396 0.00007 0.00005 -0.00023 -0.00018 2.09378 A53 2.09455 -0.00005 -0.00006 0.00005 -0.00001 2.09455 A54 2.09466 -0.00001 0.00001 0.00018 0.00019 2.09484 A55 2.10170 0.00004 0.00085 -0.00026 0.00059 2.10229 A56 2.09849 -0.00025 -0.00079 -0.00009 -0.00087 2.09762 A57 2.07985 0.00020 0.00009 0.00011 0.00019 2.08004 A58 2.10238 -0.00013 -0.00015 -0.00016 -0.00030 2.10208 A59 2.10346 0.00005 0.00014 -0.00004 0.00010 2.10356 A60 2.07730 0.00008 0.00001 0.00019 0.00021 2.07750 A61 2.09678 -0.00003 -0.00002 0.00010 0.00008 2.09686 A62 2.09875 -0.00019 -0.00019 -0.00024 -0.00042 2.09833 A63 2.08745 0.00021 0.00025 0.00010 0.00035 2.08780 A64 2.09535 -0.00002 0.00007 0.00008 0.00015 2.09550 A65 2.08892 0.00002 0.00001 -0.00007 -0.00006 2.08886 A66 2.09891 0.00000 -0.00008 -0.00001 -0.00009 2.09882 A67 2.10170 -0.00007 -0.00007 -0.00016 -0.00023 2.10147 A68 2.08128 0.00006 -0.00005 0.00021 0.00016 2.08144 A69 2.10009 0.00001 0.00011 -0.00005 0.00006 2.10015 A70 2.09017 0.00005 0.00006 0.00005 0.00011 2.09028 A71 2.09558 -0.00001 0.00003 -0.00002 0.00001 2.09560 A72 2.09741 -0.00004 -0.00009 -0.00004 -0.00013 2.09728 A73 2.06896 0.00088 0.00597 -0.00278 0.00318 2.07214 A74 2.12634 -0.00070 -0.00514 0.00152 -0.00363 2.12271 A75 2.08215 -0.00020 -0.00057 0.00030 -0.00028 2.08186 A76 2.10186 0.00010 0.00026 -0.00006 0.00020 2.10206 A77 2.09703 0.00027 0.00124 -0.00007 0.00117 2.09820 A78 2.08412 -0.00037 -0.00147 0.00010 -0.00137 2.08275 A79 2.09606 0.00007 0.00027 -0.00021 0.00006 2.09611 A80 2.08935 0.00020 0.00035 0.00055 0.00090 2.09024 A81 2.09768 -0.00027 -0.00063 -0.00033 -0.00096 2.09673 A82 2.09406 0.00005 0.00023 -0.00011 0.00012 2.09417 A83 2.09144 -0.00005 -0.00039 0.00008 -0.00030 2.09114 A84 2.09766 -0.00001 0.00016 0.00003 0.00019 2.09785 A85 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-3.13059 D176 0.00408 -0.00001 -0.00024 -0.00002 -0.00026 0.00383 D177 -0.00112 0.00004 0.00031 -0.00002 0.00030 -0.00082 D178 -3.13579 0.00002 0.00038 0.00019 0.00057 -3.13522 D179 3.12787 0.00003 0.00034 0.00018 0.00051 3.12838 D180 -0.00680 0.00002 0.00040 0.00038 0.00078 -0.00602 D181 -3.11191 0.00008 0.00222 0.00027 0.00249 -3.10942 D182 0.01940 -0.00005 -0.00014 0.00151 0.00138 0.02078 D183 0.01953 -0.00002 0.00082 -0.00162 -0.00080 0.01873 D184 -3.13235 -0.00015 -0.00154 -0.00038 -0.00191 -3.13426 D185 3.11751 -0.00004 -0.00187 -0.00051 -0.00238 3.11513 D186 -0.01114 -0.00004 -0.00279 0.00007 -0.00272 -0.01386 D187 -0.01449 0.00006 -0.00053 0.00125 0.00071 -0.01378 D188 3.14005 0.00006 -0.00146 0.00183 0.00037 3.14042 D189 -0.00614 -0.00006 -0.00085 0.00057 -0.00028 -0.00641 D190 3.13524 -0.00003 -0.00079 0.00155 0.00076 3.13600 D191 -3.13757 0.00007 0.00148 -0.00066 0.00082 -3.13675 D192 0.00381 0.00009 0.00153 0.00032 0.00185 0.00567 D193 -0.00402 -0.00002 0.00026 0.00018 0.00045 -0.00357 D194 -3.13588 -0.00005 -0.00055 -0.00007 -0.00062 -3.13650 D195 3.12471 -0.00002 0.00118 -0.00039 0.00079 3.12550 D196 -0.00715 -0.00004 0.00038 -0.00065 -0.00028 -0.00743 D197 -0.01254 0.00010 0.00055 0.00088 0.00143 -0.01111 D198 3.13741 0.00005 0.00060 0.00003 0.00064 3.13805 D199 3.12926 0.00008 0.00050 -0.00010 0.00040 3.12966 D200 -0.00397 0.00002 0.00055 -0.00095 -0.00040 -0.00437 D201 0.01757 -0.00006 -0.00026 -0.00126 -0.00152 0.01605 D202 -3.13239 -0.00001 -0.00031 -0.00041 -0.00072 -3.13311 D203 -3.13378 -0.00004 0.00054 -0.00100 -0.00045 -3.13424 D204 -0.00055 0.00002 0.00049 -0.00015 0.00034 -0.00021 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.117908 0.001800 NO RMS Displacement 0.029341 0.001200 NO Predicted change in Energy=-2.170731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.488430 -0.210714 -1.128496 2 6 0 -0.823378 -0.402777 -2.861088 3 1 0 -0.637915 -1.473391 -2.992752 4 1 0 -1.632784 -0.140898 -3.548769 5 6 0 0.456044 0.383799 -3.189217 6 1 0 0.533062 0.470360 -4.279018 7 1 0 0.394018 1.409174 -2.804059 8 6 0 1.727366 -0.298477 -2.662850 9 1 0 2.609152 0.080612 -3.185835 10 1 0 1.680460 -1.374242 -2.857220 11 15 0 1.985833 -0.036921 -0.833972 12 46 0 0.038537 0.222230 0.512912 13 6 0 -2.263310 -1.846006 -0.867502 14 6 0 -3.495808 -2.189011 -1.436412 15 6 0 -1.544973 -2.808361 -0.142063 16 6 0 -4.005944 -3.477555 -1.276298 17 1 0 -4.061170 -1.447482 -1.991260 18 6 0 -2.053813 -4.097303 0.008530 19 1 0 -0.598688 -2.533096 0.316893 20 6 0 -3.286415 -4.432378 -0.556016 21 1 0 -4.966493 -3.734176 -1.712915 22 1 0 -1.494958 -4.833603 0.577954 23 1 0 -3.687575 -5.433451 -0.430000 24 6 0 -2.868753 0.968386 -1.325125 25 6 0 -2.805267 1.982072 -2.291905 26 6 0 -3.957904 0.933693 -0.440587 27 6 0 -3.819056 2.935492 -2.383679 28 1 0 -1.962808 2.041878 -2.973329 29 6 0 -4.971198 1.884009 -0.541267 30 1 0 -4.005796 0.180094 0.336236 31 6 0 -4.906331 2.885752 -1.510933 32 1 0 -3.757033 3.715536 -3.136444 33 1 0 -5.804490 1.846516 0.153121 34 1 0 -5.695464 3.628125 -1.582100 35 6 0 2.982117 -1.484861 -0.339220 36 6 0 2.501275 -2.768874 -0.639288 37 6 0 4.128880 -1.350882 0.452161 38 6 0 3.176368 -3.899248 -0.184775 39 1 0 1.586593 -2.890039 -1.213750 40 6 0 4.801985 -2.485175 0.906104 41 1 0 4.483446 -0.363255 0.722604 42 6 0 4.332599 -3.758955 0.585963 43 1 0 2.797535 -4.887940 -0.426330 44 1 0 5.690715 -2.370834 1.519152 45 1 0 4.858023 -4.639316 0.943380 46 6 0 3.121711 1.395675 -0.813980 47 6 0 4.342437 1.366170 -1.506413 48 6 0 2.750362 2.556780 -0.124315 49 6 0 5.175021 2.482929 -1.513034 50 1 0 4.652001 0.463578 -2.025590 51 6 0 3.582595 3.677189 -0.140556 52 1 0 1.830384 2.562709 0.448205 53 6 0 4.792410 3.642433 -0.833235 54 1 0 6.121182 2.449034 -2.044901 55 1 0 3.287608 4.571901 0.398919 56 1 0 5.441293 4.513243 -0.839733 57 6 0 -1.583934 0.536728 1.716200 58 6 0 -2.295113 -0.495626 2.334423 59 6 0 -2.005203 1.857187 1.911806 60 6 0 -3.421489 -0.215133 3.116267 61 1 0 -1.986029 -1.527133 2.205010 62 6 0 -3.124970 2.140281 2.696053 63 1 0 -1.465759 2.674179 1.441248 64 6 0 -3.843734 1.103096 3.293967 65 1 0 -3.966783 -1.029970 3.586151 66 1 0 -3.440705 3.171424 2.833317 67 1 0 -4.719973 1.321050 3.898104 68 35 0 1.540507 0.478431 2.510186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139624 0.0699727 0.0636137 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5588.4803244723 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5588.2587497314 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25020 LenP2D= 76284. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 -0.008410 -0.000136 0.000241 Ang= -0.96 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36236999 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25020 LenP2D= 76284. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000136116 -0.000115037 -0.000222271 2 6 -0.000061055 0.000237870 -0.000091079 3 1 -0.000138744 0.000001284 0.000021620 4 1 0.000085780 -0.000070077 -0.000022289 5 6 0.000235959 -0.000157256 0.000176764 6 1 -0.000051030 -0.000018171 0.000084057 7 1 0.000022522 0.000037655 -0.000004488 8 6 -0.000284920 -0.000040423 -0.000131106 9 1 -0.000110371 0.000052545 -0.000088156 10 1 0.000108302 0.000102427 0.000002365 11 15 -0.000215921 -0.000329934 0.000007838 12 46 0.000505354 0.000696276 0.000350928 13 6 -0.000442710 -0.000220578 -0.000192009 14 6 0.000293795 0.000031569 0.000227312 15 6 -0.000051349 0.000129294 -0.000130568 16 6 0.000113509 0.000249808 -0.000034995 17 1 0.000059627 0.000027012 -0.000067357 18 6 0.000244179 -0.000115686 0.000093525 19 1 -0.000041277 -0.000035177 0.000018426 20 6 -0.000294453 -0.000124353 -0.000094598 21 1 -0.000025563 -0.000051516 0.000020800 22 1 -0.000010394 0.000001861 -0.000010128 23 1 0.000014643 0.000001375 0.000013408 24 6 0.000154189 0.000045581 -0.000084189 25 6 -0.000124810 0.000018365 -0.000014895 26 6 -0.000054014 0.000113514 -0.000150407 27 6 -0.000034724 0.000059722 -0.000020195 28 1 0.000015639 0.000004324 -0.000059435 29 6 0.000089648 0.000033205 0.000142328 30 1 -0.000032267 -0.000146295 0.000104725 31 6 0.000009154 -0.000026652 0.000036884 32 1 0.000023951 -0.000003199 0.000010748 33 1 -0.000034299 0.000003342 -0.000034509 34 1 -0.000000062 0.000003540 -0.000030508 35 6 0.000378938 -0.000056563 0.000199305 36 6 -0.000147494 0.000113677 -0.000113207 37 6 -0.000013409 0.000196738 -0.000183289 38 6 -0.000049109 -0.000073529 -0.000006868 39 1 -0.000073523 -0.000122951 0.000079052 40 6 -0.000008159 0.000041883 0.000021838 41 1 -0.000038335 -0.000128621 0.000141382 42 6 0.000042392 -0.000054060 0.000046344 43 1 -0.000010199 0.000007760 0.000018863 44 1 0.000010351 -0.000002463 -0.000030752 45 1 0.000001111 -0.000005800 -0.000002393 46 6 0.000085991 0.000081656 -0.000475368 47 6 -0.000076455 -0.000031615 0.000134173 48 6 -0.000171771 -0.000039924 0.000247969 49 6 0.000064655 0.000018223 0.000077070 50 1 0.000104972 -0.000073988 0.000069675 51 6 -0.000013860 0.000047559 -0.000018789 52 1 0.000131070 0.000104668 -0.000064282 53 6 0.000019895 -0.000041869 -0.000018493 54 1 0.000004037 0.000002757 -0.000012802 55 1 -0.000017471 -0.000008715 0.000004470 56 1 -0.000002190 -0.000016508 -0.000008985 57 6 -0.000469193 -0.000035397 -0.000059361 58 6 -0.000118515 -0.000241815 -0.000199667 59 6 -0.000082742 -0.000075637 0.000109294 60 6 -0.000009769 -0.000018704 0.000082657 61 1 0.000000676 -0.000053595 0.000282142 62 6 0.000152491 -0.000020711 -0.000084913 63 1 -0.000020955 0.000112726 0.000016513 64 6 0.000050475 0.000013133 -0.000051451 65 1 0.000028883 0.000006030 0.000053541 66 1 -0.000047153 -0.000008778 0.000009031 67 1 0.000000106 -0.000028708 -0.000024386 68 35 0.000189854 -0.000003075 -0.000066857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696276 RMS 0.000135489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755441 RMS 0.000099455 Search for a local minimum. Step number 74 out of a maximum of 408 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 69 70 71 72 73 74 DE= -4.10D-05 DEPred=-2.17D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 3.2839D-01 2.9796D-01 Trust test= 1.89D+00 RLast= 9.93D-02 DXMaxT set to 2.98D-01 ITU= 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 ITU= 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00112 0.00218 0.00231 0.00396 Eigenvalues --- 0.00567 0.00693 0.00761 0.01176 0.01302 Eigenvalues --- 0.01496 0.01595 0.01648 0.01713 0.01799 Eigenvalues --- 0.01957 0.01974 0.02027 0.02044 0.02062 Eigenvalues --- 0.02071 0.02077 0.02090 0.02099 0.02105 Eigenvalues --- 0.02107 0.02117 0.02123 0.02124 0.02130 Eigenvalues --- 0.02133 0.02136 0.02140 0.02142 0.02143 Eigenvalues --- 0.02145 0.02147 0.02148 0.02150 0.02154 Eigenvalues --- 0.02157 0.02160 0.02167 0.02175 0.02180 Eigenvalues --- 0.02184 0.02191 0.02203 0.02219 0.02238 Eigenvalues --- 0.02304 0.02355 0.02388 0.02489 0.02621 Eigenvalues --- 0.02927 0.03260 0.03535 0.04082 0.04420 Eigenvalues --- 0.04611 0.04793 0.05258 0.05688 0.06303 Eigenvalues --- 0.07085 0.07982 0.08219 0.08372 0.08614 Eigenvalues --- 0.08873 0.09308 0.09507 0.10397 0.11352 Eigenvalues --- 0.11989 0.12589 0.13262 0.14558 0.14776 Eigenvalues --- 0.15544 0.15806 0.15906 0.15950 0.15977 Eigenvalues --- 0.15983 0.15990 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16024 0.16037 0.16075 0.16081 0.16104 Eigenvalues --- 0.16119 0.16210 0.16448 0.16577 0.16707 Eigenvalues --- 0.17121 0.17742 0.18038 0.20761 0.21334 Eigenvalues --- 0.21658 0.21894 0.21977 0.22003 0.22010 Eigenvalues --- 0.22017 0.22043 0.22069 0.22080 0.22170 Eigenvalues --- 0.22289 0.22689 0.23069 0.23330 0.23476 Eigenvalues --- 0.23570 0.23769 0.23986 0.24587 0.24973 Eigenvalues --- 0.25676 0.26962 0.27582 0.29080 0.29330 Eigenvalues --- 0.33775 0.34035 0.34087 0.34227 0.34370 Eigenvalues --- 0.34549 0.34771 0.34985 0.35008 0.35043 Eigenvalues --- 0.35079 0.35095 0.35121 0.35146 0.35188 Eigenvalues --- 0.35241 0.35266 0.35269 0.35274 0.35282 Eigenvalues --- 0.35414 0.35446 0.35473 0.35492 0.35567 Eigenvalues --- 0.35632 0.35974 0.36171 0.36273 0.36449 Eigenvalues --- 0.36917 0.40106 0.40736 0.41375 0.41577 Eigenvalues --- 0.41824 0.41883 0.41973 0.42050 0.42236 Eigenvalues --- 0.42527 0.43906 0.44196 0.45092 0.45234 Eigenvalues --- 0.45272 0.45516 0.45573 0.45729 0.45760 Eigenvalues --- 0.45876 0.46033 0.46239 0.46264 0.46311 Eigenvalues --- 0.46366 0.46425 0.46604 0.46733 0.46894 Eigenvalues --- 0.47600 0.51821 1.67925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.96325280D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91816 0.49869 -0.98792 0.28863 -0.16633 RFO-DIIS coefs: -0.89701 -0.57526 1.53294 1.16781 -0.77971 Iteration 1 RMS(Cart)= 0.18479384 RMS(Int)= 0.01149821 Iteration 2 RMS(Cart)= 0.02077145 RMS(Int)= 0.00080852 Iteration 3 RMS(Cart)= 0.00044253 RMS(Int)= 0.00078813 Iteration 4 RMS(Cart)= 0.00000616 RMS(Int)= 0.00078813 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00078813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52577 0.00013 -0.00142 0.00007 -0.00106 3.52472 R2 4.31474 -0.00029 -0.00073 0.00088 -0.00103 4.31371 R3 3.45502 -0.00005 -0.00026 -0.00000 -0.00026 3.45475 R4 3.45062 0.00011 -0.00191 0.00098 -0.00093 3.44969 R5 2.06832 0.00003 0.00023 0.00010 0.00033 2.06865 R6 2.06718 0.00001 0.00047 -0.00010 0.00037 2.06755 R7 2.90507 -0.00011 0.00018 0.00015 0.00083 2.90590 R8 2.07103 0.00005 0.00007 -0.00002 0.00005 2.07108 R9 2.07318 0.00002 -0.00012 0.00002 -0.00010 2.07308 R10 2.90233 0.00007 0.00133 0.00014 0.00361 2.90594 R11 2.06558 0.00010 0.00087 -0.00017 0.00070 2.06627 R12 2.06772 -0.00005 0.00023 -0.00007 0.00016 2.06788 R13 3.52524 -0.00011 -0.00501 -0.00017 -0.00473 3.52051 R14 4.50105 0.00002 0.00692 -0.00080 0.00498 4.50602 R15 3.45044 0.00008 -0.00012 -0.00167 -0.00179 3.44865 R16 3.45513 -0.00004 0.00098 0.00020 0.00117 3.45630 R17 3.86319 -0.00041 0.00048 -0.00027 0.00021 3.86341 R18 4.74719 -0.00007 -0.00138 -0.00052 -0.00190 4.74528 R19 2.64586 0.00035 0.00158 0.00009 0.00167 2.64753 R20 2.65128 -0.00001 -0.00110 -0.00003 -0.00113 2.65015 R21 2.63630 -0.00007 -0.00011 -0.00018 -0.00029 2.63601 R22 2.05047 0.00005 0.00022 -0.00004 0.00017 2.05064 R23 2.63410 0.00011 0.00002 -0.00004 -0.00002 2.63408 R24 2.05439 0.00003 -0.00069 0.00014 -0.00055 2.05384 R25 2.63765 0.00019 0.00072 0.00005 0.00077 2.63842 R26 2.05202 -0.00002 -0.00010 0.00001 -0.00010 2.05192 R27 2.63906 -0.00016 -0.00084 0.00003 -0.00081 2.63825 R28 2.05164 0.00000 0.00005 -0.00003 0.00002 2.05166 R29 2.05186 0.00001 0.00004 0.00000 0.00004 2.05191 R30 2.64983 0.00005 -0.00009 0.00018 0.00009 2.64992 R31 2.65226 -0.00008 0.00026 0.00021 0.00047 2.65273 R32 2.63561 0.00002 0.00019 0.00005 0.00024 2.63585 R33 2.05073 -0.00004 -0.00028 -0.00035 -0.00062 2.05010 R34 2.63208 0.00002 -0.00014 0.00012 -0.00003 2.63206 R35 2.04725 0.00012 0.00067 -0.00028 0.00039 2.04764 R36 2.63637 0.00002 0.00021 -0.00014 0.00007 2.63644 R37 2.05187 -0.00000 -0.00001 -0.00000 -0.00001 2.05186 R38 2.63747 0.00001 0.00015 -0.00008 0.00007 2.63754 R39 2.05099 -0.00001 -0.00004 -0.00002 -0.00005 2.05094 R40 2.05182 0.00001 0.00004 0.00002 0.00006 2.05188 R41 2.65232 0.00000 -0.00203 0.00014 -0.00189 2.65042 R42 2.64514 0.00008 0.00305 0.00012 0.00317 2.64831 R43 2.63214 0.00009 0.00124 0.00007 0.00130 2.63344 R44 2.05392 -0.00006 -0.00156 0.00004 -0.00151 2.05241 R45 2.63598 0.00001 -0.00120 -0.00001 -0.00121 2.63477 R46 2.04777 -0.00016 -0.00084 -0.00006 -0.00090 2.04687 R47 2.63926 -0.00008 -0.00122 0.00004 -0.00119 2.63807 R48 2.05222 0.00001 -0.00004 0.00000 -0.00004 2.05218 R49 2.63570 -0.00000 0.00067 0.00002 0.00069 2.63638 R50 2.05167 0.00001 0.00003 -0.00002 0.00001 2.05168 R51 2.05177 0.00000 0.00007 0.00001 0.00008 2.05185 R52 2.65270 -0.00003 -0.00007 0.00026 0.00019 2.65289 R53 2.64677 -0.00015 -0.00066 -0.00021 -0.00087 2.64589 R54 2.63235 -0.00009 -0.00003 -0.00002 -0.00005 2.63230 R55 2.05281 0.00007 0.00028 -0.00005 0.00023 2.05304 R56 2.63763 0.00004 -0.00011 -0.00002 -0.00014 2.63750 R57 2.04770 0.00011 0.00138 -0.00028 0.00110 2.04880 R58 2.64087 0.00002 -0.00009 0.00017 0.00009 2.64095 R59 2.05212 -0.00001 -0.00003 -0.00003 -0.00006 2.05205 R60 2.63525 0.00000 0.00027 -0.00035 -0.00007 2.63517 R61 2.05152 -0.00001 -0.00001 0.00004 0.00003 2.05154 R62 2.05225 -0.00000 -0.00005 0.00001 -0.00004 2.05221 R63 2.64138 0.00014 0.00064 0.00027 0.00091 2.64229 R64 2.64517 -0.00006 0.00063 0.00004 0.00066 2.64583 R65 2.64473 -0.00003 0.00011 -0.00012 -0.00001 2.64472 R66 2.04954 0.00023 0.00045 -0.00020 0.00026 2.04979 R67 2.63823 0.00019 0.00009 0.00028 0.00037 2.63860 R68 2.05268 0.00011 0.00001 0.00001 0.00003 2.05271 R69 2.63723 0.00010 0.00012 -0.00011 0.00002 2.63725 R70 2.05459 0.00001 0.00009 0.00005 0.00014 2.05473 R71 2.63877 0.00010 0.00027 -0.00001 0.00026 2.63904 R72 2.05432 -0.00002 -0.00008 -0.00001 -0.00010 2.05422 R73 2.05301 0.00002 0.00007 0.00001 0.00008 2.05309 A1 2.03612 0.00001 0.00017 -0.00078 -0.00227 2.03385 A2 1.76355 0.00014 0.00102 -0.00069 0.00001 1.76356 A3 1.80897 -0.00008 0.00235 0.00015 0.00418 1.81315 A4 1.92881 -0.00021 0.01257 0.00157 0.01487 1.94368 A5 2.04937 0.00007 -0.01486 -0.00032 -0.01499 2.03438 A6 1.84684 0.00009 0.00031 0.00002 -0.00016 1.84668 A7 1.84710 0.00003 -0.00192 0.00101 -0.00108 1.84603 A8 1.87066 -0.00008 -0.00195 -0.00025 -0.00249 1.86817 A9 2.02884 0.00006 0.00527 -0.00040 0.00558 2.03442 A10 1.85868 0.00002 0.00088 -0.00074 0.00025 1.85893 A11 1.91112 -0.00012 -0.00166 0.00035 -0.00198 1.90914 A12 1.93813 0.00008 -0.00094 0.00001 -0.00066 1.93748 A13 1.88720 0.00009 -0.00282 0.00046 -0.00288 1.88432 A14 1.93503 -0.00002 0.00152 0.00026 0.00123 1.93626 A15 1.96976 -0.00010 0.00543 -0.00001 0.00720 1.97696 A16 1.85382 -0.00000 -0.00065 -0.00036 -0.00074 1.85308 A17 1.89412 -0.00001 -0.00226 -0.00008 -0.00289 1.89123 A18 1.91950 0.00006 -0.00170 -0.00029 -0.00253 1.91697 A19 1.92808 0.00009 0.00116 -0.00065 0.00006 1.92814 A20 1.91813 -0.00015 -0.00417 0.00010 -0.00356 1.91457 A21 1.96969 0.00001 -0.00556 -0.00067 -0.00640 1.96330 A22 1.86561 0.00004 0.00185 0.00042 0.00226 1.86787 A23 1.88460 -0.00004 0.00089 0.00068 0.00162 1.88621 A24 1.89435 0.00006 0.00634 0.00020 0.00664 1.90099 A25 2.04470 0.00006 -0.00145 -0.00005 -0.00172 2.04298 A26 1.80294 0.00009 0.00601 0.00091 0.00890 1.81183 A27 1.77895 -0.00021 -0.00979 0.00131 -0.00820 1.77075 A28 1.95967 -0.00013 0.05045 -0.00100 0.04944 2.00911 A29 2.00036 0.00023 -0.04201 -0.00054 -0.04159 1.95877 A30 1.85397 -0.00007 -0.00842 -0.00039 -0.00983 1.84414 A31 1.69069 -0.00005 0.00289 0.00062 0.00701 1.69770 A32 1.49226 -0.00013 0.00387 -0.00131 0.00409 1.49635 A33 3.00546 -0.00018 0.02266 -0.00041 0.02466 3.03012 A34 3.08560 0.00024 -0.02990 0.00117 -0.02869 3.05690 A35 1.54267 0.00016 -0.00063 0.00001 0.00287 1.54553 A36 1.56165 -0.00000 -0.00744 0.00057 -0.01472 1.54693 A37 2.13435 -0.00003 0.00317 0.00029 0.00345 2.13780 A38 2.06046 -0.00000 -0.00228 -0.00035 -0.00262 2.05783 A39 2.08606 0.00004 -0.00053 0.00000 -0.00053 2.08553 A40 2.09616 -0.00008 -0.00043 -0.00012 -0.00055 2.09562 A41 2.09326 0.00004 0.00114 0.00007 0.00121 2.09447 A42 2.09367 0.00004 -0.00076 0.00007 -0.00069 2.09298 A43 2.09813 -0.00004 0.00110 0.00007 0.00117 2.09931 A44 2.08320 0.00006 -0.00177 0.00061 -0.00116 2.08204 A45 2.10166 -0.00002 0.00069 -0.00068 0.00001 2.10166 A46 2.09736 -0.00002 0.00018 0.00019 0.00037 2.09772 A47 2.08932 0.00007 0.00048 -0.00012 0.00036 2.08968 A48 2.09651 -0.00005 -0.00067 -0.00006 -0.00073 2.09578 A49 2.09484 0.00001 -0.00048 -0.00003 -0.00050 2.09434 A50 2.08964 -0.00002 0.00026 -0.00018 0.00008 2.08973 A51 2.09859 0.00001 0.00023 0.00021 0.00044 2.09903 A52 2.09378 0.00009 0.00015 -0.00011 0.00005 2.09383 A53 2.09455 -0.00006 -0.00011 -0.00016 -0.00026 2.09428 A54 2.09484 -0.00003 -0.00005 0.00027 0.00022 2.09506 A55 2.10229 -0.00005 0.00280 0.00039 0.00319 2.10549 A56 2.09762 0.00000 -0.00343 0.00036 -0.00306 2.09456 A57 2.08004 0.00005 0.00077 -0.00053 0.00025 2.08029 A58 2.10208 -0.00002 -0.00069 0.00033 -0.00036 2.10172 A59 2.10356 0.00003 0.00018 0.00017 0.00035 2.10391 A60 2.07750 -0.00001 0.00052 -0.00049 0.00002 2.07753 A61 2.09686 -0.00003 -0.00026 0.00020 -0.00005 2.09681 A62 2.09833 -0.00009 -0.00077 -0.00016 -0.00092 2.09742 A63 2.08780 0.00012 0.00106 0.00001 0.00108 2.08888 A64 2.09550 -0.00003 0.00011 0.00001 0.00012 2.09562 A65 2.08886 0.00003 -0.00000 0.00008 0.00008 2.08894 A66 2.09882 0.00000 -0.00011 -0.00008 -0.00020 2.09863 A67 2.10147 0.00001 -0.00025 0.00009 -0.00017 2.10130 A68 2.08144 -0.00001 -0.00000 -0.00003 -0.00003 2.08141 A69 2.10015 -0.00000 0.00023 -0.00005 0.00018 2.10034 A70 2.09028 0.00002 0.00032 -0.00011 0.00021 2.09049 A71 2.09560 -0.00001 -0.00005 0.00002 -0.00003 2.09557 A72 2.09728 -0.00002 -0.00027 0.00009 -0.00018 2.09710 A73 2.07214 0.00051 0.01695 0.00107 0.01799 2.09013 A74 2.12271 -0.00037 -0.01481 -0.00125 -0.01605 2.10666 A75 2.08186 -0.00013 -0.00149 0.00021 -0.00129 2.08058 A76 2.10206 0.00006 0.00096 -0.00022 0.00074 2.10280 A77 2.09820 0.00012 0.00291 0.00020 0.00312 2.10132 A78 2.08275 -0.00018 -0.00382 0.00003 -0.00379 2.07897 A79 2.09611 0.00006 0.00041 -0.00006 0.00036 2.09647 A80 2.09024 0.00007 0.00131 -0.00013 0.00118 2.09142 A81 2.09673 -0.00013 -0.00174 0.00020 -0.00154 2.09518 A82 2.09417 0.00003 0.00044 0.00005 0.00048 2.09466 A83 2.09114 -0.00002 -0.00085 -0.00002 -0.00086 2.09028 A84 2.09785 -0.00002 0.00042 -0.00003 0.00039 2.09824 A85 2.10081 0.00004 0.00051 -0.00007 0.00043 2.10125 A86 2.08647 -0.00004 -0.00080 0.00004 -0.00076 2.08571 A87 2.09586 -0.00001 0.00027 0.00005 0.00032 2.09619 A88 2.09095 -0.00006 -0.00079 0.00013 -0.00065 2.09030 A89 2.09537 0.00003 0.00048 -0.00002 0.00046 2.09583 A90 2.09681 0.00003 0.00031 -0.00011 0.00021 2.09701 A91 2.11576 -0.00076 -0.00121 0.00122 0.00003 2.11579 A92 2.08314 0.00063 0.00068 -0.00076 -0.00005 2.08309 A93 2.08390 0.00013 0.00029 -0.00036 -0.00006 2.08384 A94 2.10049 -0.00002 -0.00015 -0.00008 -0.00024 2.10025 A95 2.09559 -0.00012 -0.00125 0.00050 -0.00075 2.09484 A96 2.08694 0.00014 0.00144 -0.00044 0.00100 2.08794 A97 2.09628 -0.00009 0.00016 0.00045 0.00061 2.09689 A98 2.08266 0.00013 -0.00035 -0.00045 -0.00078 2.08187 A99 2.10363 -0.00003 0.00033 -0.00004 0.00030 2.10393 A100 2.09350 -0.00005 -0.00016 0.00024 0.00007 2.09358 A101 2.09217 0.00003 0.00015 -0.00005 0.00010 2.09227 A102 2.09751 0.00001 0.00001 -0.00019 -0.00018 2.09733 A103 2.09792 0.00000 -0.00039 -0.00007 -0.00047 2.09746 A104 2.08721 0.00001 0.00058 0.00008 0.00065 2.08786 A105 2.09799 -0.00001 -0.00019 -0.00001 -0.00019 2.09780 A106 2.09420 0.00003 0.00027 -0.00018 0.00010 2.09429 A107 2.09301 -0.00001 0.00000 0.00023 0.00023 2.09324 A108 2.09595 -0.00002 -0.00027 -0.00006 -0.00033 2.09562 A109 2.15379 -0.00056 0.00172 -0.00167 0.00005 2.15384 A110 2.05582 0.00045 -0.00116 0.00194 0.00078 2.05661 A111 2.07350 0.00011 -0.00059 -0.00025 -0.00084 2.07266 A112 2.10430 -0.00001 0.00005 0.00034 0.00039 2.10470 A113 2.09980 -0.00005 0.00082 0.00049 0.00132 2.10111 A114 2.07903 0.00006 -0.00097 -0.00082 -0.00178 2.07725 A115 2.10735 -0.00011 0.00034 -0.00011 0.00023 2.10758 A116 2.09384 0.00006 0.00106 0.00052 0.00158 2.09543 A117 2.08192 0.00004 -0.00137 -0.00041 -0.00178 2.08014 A118 2.09897 -0.00002 0.00041 -0.00020 0.00021 2.09918 A119 2.08850 -0.00001 -0.00054 0.00017 -0.00036 2.08813 A120 2.09572 0.00003 0.00013 0.00003 0.00016 2.09588 A121 2.09760 0.00003 0.00011 0.00010 0.00021 2.09781 A122 2.09004 -0.00005 -0.00056 -0.00003 -0.00059 2.08945 A123 2.09552 0.00002 0.00046 -0.00008 0.00039 2.09590 A124 2.08443 0.00000 -0.00035 0.00006 -0.00029 2.08414 A125 2.09941 -0.00001 -0.00005 -0.00010 -0.00015 2.09926 A126 2.09931 0.00001 0.00040 0.00003 0.00043 2.09974 D1 1.61294 -0.00012 -0.02370 -0.00095 -0.02457 1.58837 D2 -2.69166 -0.00011 -0.02443 -0.00144 -0.02588 -2.71754 D3 -0.51248 -0.00003 -0.02346 -0.00192 -0.02477 -0.53726 D4 -0.47857 0.00004 -0.04000 -0.00201 -0.04174 -0.52031 D5 1.50001 0.00005 -0.04073 -0.00250 -0.04305 1.45697 D6 -2.60399 0.00013 -0.03977 -0.00297 -0.04194 -2.64593 D7 -2.38900 -0.00008 -0.04134 -0.00185 -0.04279 -2.43180 D8 -0.41042 -0.00007 -0.04208 -0.00234 -0.04410 -0.45452 D9 1.76876 0.00001 -0.04111 -0.00281 -0.04300 1.72576 D10 -0.11494 -0.00006 0.05428 0.00209 0.05685 -0.05809 D11 2.98871 0.00011 0.02213 0.00307 0.02796 3.01667 D12 -2.42093 -0.00006 -0.35355 -0.00144 -0.35357 -2.77451 D13 1.88569 -0.00003 0.06496 0.00184 0.06623 1.95191 D14 -1.29384 0.00014 0.03282 0.00282 0.03733 -1.25651 D15 -0.42031 -0.00003 -0.34286 -0.00169 -0.34420 -0.76450 D16 -2.27759 -0.00002 0.06436 0.00293 0.06697 -2.21062 D17 0.82607 0.00014 0.03222 0.00391 0.03808 0.86415 D18 1.69961 -0.00003 -0.34346 -0.00060 -0.34345 1.35615 D19 -1.33839 -0.00001 -0.02669 0.00244 -0.02540 -1.36379 D20 1.72958 0.00003 -0.02086 0.00151 -0.02050 1.70907 D21 2.77822 0.00000 -0.03387 0.00300 -0.03012 2.74810 D22 -0.43700 0.00004 -0.02804 0.00206 -0.02522 -0.46222 D23 0.54248 -0.00001 -0.02370 0.00237 -0.02094 0.52154 D24 -2.67274 0.00002 -0.01787 0.00143 -0.01604 -2.68878 D25 -0.57820 -0.00003 0.01247 0.00405 0.01686 -0.56134 D26 2.65040 -0.00003 0.01014 0.00112 0.01159 2.66199 D27 1.69512 -0.00003 0.00393 0.00288 0.00625 1.70137 D28 -1.35947 -0.00003 0.00160 -0.00006 0.00098 -1.35849 D29 -2.42618 -0.00018 0.01042 0.00474 0.01538 -2.41080 D30 0.80241 -0.00018 0.00809 0.00180 0.01012 0.81252 D31 -2.79862 -0.00004 -0.01128 0.00180 -0.00954 -2.80816 D32 -0.77301 -0.00001 -0.01289 0.00178 -0.01144 -0.78445 D33 1.38922 -0.00002 -0.00993 0.00159 -0.00844 1.38078 D34 1.39335 -0.00003 -0.01110 0.00047 -0.01044 1.38291 D35 -2.86422 0.00000 -0.01271 0.00046 -0.01234 -2.87657 D36 -0.70199 -0.00001 -0.00975 0.00027 -0.00935 -0.71134 D37 -0.65430 -0.00004 -0.01060 0.00115 -0.00914 -0.66344 D38 1.37131 0.00000 -0.01221 0.00114 -0.01104 1.36027 D39 -2.74965 -0.00002 -0.00925 0.00095 -0.00804 -2.75769 D40 2.80599 0.00007 -0.00607 -0.00104 -0.00703 2.79895 D41 0.75157 0.00006 -0.00646 -0.00123 -0.00766 0.74391 D42 -1.36552 0.00009 -0.00794 -0.00110 -0.00930 -1.37482 D43 0.71462 0.00003 -0.00441 -0.00156 -0.00597 0.70864 D44 -1.33980 0.00002 -0.00481 -0.00175 -0.00660 -1.34640 D45 2.82630 0.00004 -0.00628 -0.00162 -0.00824 2.81806 D46 -1.30644 0.00001 -0.00142 -0.00093 -0.00208 -1.30852 D47 2.92233 -0.00000 -0.00181 -0.00111 -0.00271 2.91962 D48 0.80524 0.00003 -0.00329 -0.00098 -0.00435 0.80089 D49 0.52738 -0.00003 0.05595 0.00131 0.05781 0.58519 D50 2.69148 -0.00009 0.12669 0.00070 0.12853 2.82001 D51 -1.67041 -0.00021 0.11628 0.00100 0.11800 -1.55240 D52 2.66362 0.00006 0.05441 0.00053 0.05487 2.71849 D53 -1.45546 -0.00000 0.12515 -0.00008 0.12559 -1.32987 D54 0.46584 -0.00012 0.11475 0.00022 0.11506 0.58090 D55 -1.60314 0.00011 0.06048 0.00148 0.06188 -1.54126 D56 0.56096 0.00005 0.13122 0.00088 0.13260 0.69356 D57 2.48226 -0.00006 0.12081 0.00117 0.12207 2.60433 D58 0.10423 0.00007 -0.07105 -0.00189 -0.07427 0.02996 D59 -2.29553 -0.00002 0.09590 -0.00659 0.09032 -2.20521 D60 -3.13824 -0.00006 -0.02204 -0.00187 -0.01931 3.12563 D61 -1.97817 0.00001 -0.12370 -0.00228 -0.12766 -2.10583 D62 1.90526 -0.00008 0.04325 -0.00697 0.03692 1.94218 D63 1.06255 -0.00012 -0.07468 -0.00226 -0.07271 0.98985 D64 2.18758 0.00002 -0.11723 -0.00056 -0.12044 2.06714 D65 -0.21218 -0.00006 0.04972 -0.00526 0.04415 -0.16803 D66 -1.05488 -0.00011 -0.06822 -0.00054 -0.06548 -1.12037 D67 -0.95074 -0.00007 0.08971 0.00027 0.09062 -0.86012 D68 2.31377 -0.00008 0.08373 -0.00006 0.08432 2.39809 D69 1.26812 -0.00001 0.12774 0.00023 0.12732 1.39544 D70 -1.75056 -0.00002 0.12176 -0.00009 0.12102 -1.62953 D71 -2.81571 0.00015 0.10098 -0.00138 0.09960 -2.71611 D72 0.44880 0.00014 0.09501 -0.00171 0.09330 0.54210 D73 -0.96970 -0.00001 -0.02697 -0.00634 -0.03463 -1.00434 D74 2.14183 -0.00004 -0.03396 -0.00236 -0.03765 2.10419 D75 3.08688 -0.00008 0.00336 -0.00692 -0.00268 3.08420 D76 -0.08477 -0.00011 -0.00363 -0.00294 -0.00570 -0.09046 D77 0.91245 -0.00001 -0.02652 -0.00498 -0.03104 0.88142 D78 -2.25920 -0.00005 -0.03351 -0.00100 -0.03405 -2.29325 D79 1.42712 -0.00008 -0.02186 0.00134 -0.01779 1.40933 D80 -1.70115 -0.00008 -0.01968 -0.00064 -0.01759 -1.71874 D81 -2.45255 -0.00001 -0.18555 0.00597 -0.17942 -2.63196 D82 0.70236 -0.00001 -0.18337 0.00399 -0.17921 0.52315 D83 -1.61024 0.00004 -0.06779 0.00125 -0.06944 -1.67968 D84 1.54467 0.00004 -0.06561 -0.00072 -0.06923 1.47544 D85 3.07181 0.00002 0.00726 -0.00150 0.00576 3.07758 D86 -0.08423 -0.00001 0.00308 0.00074 0.00382 -0.08041 D87 0.00489 -0.00001 0.00141 -0.00054 0.00087 0.00576 D88 3.13204 -0.00005 -0.00277 0.00170 -0.00107 3.13097 D89 -3.06775 -0.00003 -0.00786 0.00114 -0.00672 -3.07447 D90 0.09470 -0.00003 -0.00890 0.00130 -0.00760 0.08710 D91 0.00232 -0.00000 -0.00205 0.00025 -0.00180 0.00052 D92 -3.11842 0.00000 -0.00308 0.00040 -0.00268 -3.12110 D93 -0.00718 0.00001 -0.00002 0.00027 0.00025 -0.00694 D94 3.13232 0.00001 -0.00029 0.00094 0.00065 3.13297 D95 -3.13433 0.00004 0.00415 -0.00197 0.00217 -3.13215 D96 0.00518 0.00004 0.00388 -0.00130 0.00258 0.00776 D97 -0.00725 0.00002 0.00129 0.00032 0.00160 -0.00565 D98 -3.13340 0.00000 0.00030 -0.00017 0.00013 -3.13327 D99 3.11327 0.00002 0.00231 0.00017 0.00248 3.11575 D100 -0.01288 0.00000 0.00131 -0.00031 0.00100 -0.01188 D101 0.00224 0.00000 -0.00075 0.00030 -0.00045 0.00180 D102 3.13777 -0.00000 -0.00012 0.00010 -0.00002 3.13775 D103 -3.13725 0.00001 -0.00047 -0.00038 -0.00086 -3.13811 D104 -0.00172 0.00000 0.00015 -0.00057 -0.00043 -0.00215 D105 0.00497 -0.00002 0.00011 -0.00059 -0.00048 0.00450 D106 -3.13056 -0.00001 -0.00051 -0.00039 -0.00090 -3.13146 D107 3.13104 -0.00001 0.00111 -0.00010 0.00100 3.13205 D108 -0.00449 0.00000 0.00049 0.00009 0.00058 -0.00391 D109 -3.06792 -0.00003 -0.00245 -0.00245 -0.00489 -3.07282 D110 0.06377 -0.00003 -0.00169 -0.00173 -0.00341 0.06036 D111 -0.01246 -0.00003 -0.00033 0.00050 0.00017 -0.01229 D112 3.11923 -0.00003 0.00044 0.00122 0.00165 3.12088 D113 3.07417 0.00005 0.00247 0.00354 0.00602 3.08019 D114 -0.04646 -0.00003 -0.00217 0.00080 -0.00136 -0.04782 D115 0.01847 0.00005 0.00009 0.00059 0.00068 0.01915 D116 -3.10216 -0.00003 -0.00455 -0.00214 -0.00670 -3.10886 D117 -0.00018 -0.00001 0.00075 -0.00107 -0.00031 -0.00050 D118 3.14076 0.00001 0.00137 -0.00006 0.00130 -3.14112 D119 -3.13202 -0.00000 0.00000 -0.00178 -0.00177 -3.13379 D120 0.00893 0.00001 0.00062 -0.00078 -0.00016 0.00877 D121 -0.01193 -0.00004 -0.00026 -0.00112 -0.00138 -0.01331 D122 -3.13668 -0.00001 0.00122 -0.00164 -0.00041 -3.13709 D123 3.10882 0.00003 0.00434 0.00160 0.00594 3.11476 D124 -0.01592 0.00006 0.00583 0.00108 0.00691 -0.00901 D125 0.00692 0.00001 -0.00093 0.00055 -0.00038 0.00654 D126 3.14126 -0.00000 -0.00128 0.00111 -0.00017 3.14110 D127 -3.13402 -0.00000 -0.00155 -0.00046 -0.00201 -3.13603 D128 0.00032 -0.00002 -0.00190 0.00011 -0.00179 -0.00147 D129 -0.00087 0.00001 0.00069 0.00055 0.00124 0.00037 D130 -3.13520 0.00003 0.00104 -0.00002 0.00102 -3.13418 D131 3.12370 -0.00002 -0.00082 0.00107 0.00025 3.12395 D132 -0.01064 -0.00001 -0.00046 0.00050 0.00004 -0.01060 D133 -3.05079 0.00004 -0.00310 0.00114 -0.00184 -3.05263 D134 0.07063 0.00004 0.00090 0.00174 0.00273 0.07336 D135 -0.02919 0.00003 0.00193 0.00135 0.00328 -0.02591 D136 3.09224 0.00003 0.00593 0.00196 0.00785 3.10008 D137 3.04657 0.00001 0.00597 -0.00110 0.00500 3.05156 D138 -0.07969 0.00001 0.00791 -0.00250 0.00551 -0.07418 D139 0.02856 -0.00004 -0.00111 -0.00148 -0.00260 0.02596 D140 -3.09770 -0.00004 0.00084 -0.00289 -0.00209 -3.09979 D141 0.01094 0.00001 -0.00135 -0.00040 -0.00173 0.00921 D142 -3.13725 0.00000 0.00124 -0.00006 0.00118 -3.13607 D143 -3.11066 0.00000 -0.00535 -0.00100 -0.00632 -3.11698 D144 0.02433 0.00000 -0.00276 -0.00066 -0.00341 0.02092 D145 -0.00986 0.00002 -0.00029 0.00067 0.00041 -0.00945 D146 3.14128 0.00003 0.00146 -0.00055 0.00091 -3.14099 D147 3.11635 0.00002 -0.00220 0.00207 -0.00009 3.11626 D148 -0.01570 0.00003 -0.00045 0.00086 0.00042 -0.01528 D149 0.00809 -0.00002 -0.00002 -0.00044 -0.00047 0.00762 D150 3.13835 -0.00001 0.00093 0.00052 0.00144 3.13979 D151 -3.12688 -0.00002 -0.00262 -0.00077 -0.00339 -3.13027 D152 0.00338 -0.00001 -0.00167 0.00018 -0.00148 0.00190 D153 -0.00864 0.00001 0.00085 0.00030 0.00115 -0.00750 D154 -3.13889 0.00000 -0.00010 -0.00065 -0.00077 -3.13966 D155 3.12335 0.00001 -0.00091 0.00153 0.00063 3.12398 D156 -0.00690 -0.00001 -0.00187 0.00057 -0.00128 -0.00818 D157 3.10672 0.00000 -0.00606 0.00206 -0.00401 3.10270 D158 -0.05503 0.00000 -0.00393 0.00118 -0.00276 -0.05779 D159 -0.00481 0.00003 0.00092 -0.00191 -0.00100 -0.00580 D160 3.11663 0.00003 0.00305 -0.00279 0.00026 3.11689 D161 -3.09960 0.00001 0.00550 -0.00283 0.00266 -3.09694 D162 0.07946 -0.00003 0.00031 -0.00144 -0.00115 0.07831 D163 0.01249 -0.00004 -0.00140 0.00110 -0.00030 0.01219 D164 -3.09163 -0.00008 -0.00660 0.00249 -0.00411 -3.09574 D165 -0.00567 0.00001 0.00060 0.00136 0.00196 -0.00371 D166 3.13343 -0.00001 0.00033 0.00018 0.00051 3.13395 D167 -3.12721 0.00001 -0.00150 0.00223 0.00073 -3.12648 D168 0.01190 -0.00001 -0.00177 0.00105 -0.00072 0.01118 D169 -0.00974 0.00002 0.00038 0.00026 0.00064 -0.00910 D170 -3.13901 0.00001 0.00047 0.00066 0.00114 -3.13788 D171 3.09393 0.00005 0.00564 -0.00116 0.00447 3.09841 D172 -0.03534 0.00005 0.00573 -0.00075 0.00497 -0.03037 D173 0.00851 -0.00004 -0.00163 0.00001 -0.00162 0.00689 D174 -3.14026 -0.00002 -0.00144 -0.00087 -0.00230 3.14063 D175 -3.13059 -0.00002 -0.00137 0.00119 -0.00017 -3.13076 D176 0.00383 0.00000 -0.00117 0.00032 -0.00085 0.00297 D177 -0.00082 0.00003 0.00114 -0.00082 0.00032 -0.00050 D178 -3.13522 0.00001 0.00095 0.00005 0.00100 -3.13422 D179 3.12838 0.00003 0.00106 -0.00123 -0.00018 3.12820 D180 -0.00602 0.00001 0.00086 -0.00035 0.00050 -0.00552 D181 -3.10942 0.00002 0.00413 0.00083 0.00499 -3.10443 D182 0.02078 -0.00009 -0.00170 0.00121 -0.00046 0.02032 D183 0.01873 0.00002 0.00196 0.00284 0.00480 0.02352 D184 -3.13426 -0.00009 -0.00387 0.00322 -0.00066 -3.13492 D185 3.11513 0.00001 -0.00358 -0.00109 -0.00464 3.11049 D186 -0.01386 0.00002 -0.00692 -0.00134 -0.00824 -0.02210 D187 -0.01378 0.00002 -0.00148 -0.00296 -0.00445 -0.01822 D188 3.14042 0.00002 -0.00483 -0.00321 -0.00805 3.13237 D189 -0.00641 -0.00005 -0.00205 -0.00017 -0.00221 -0.00862 D190 3.13600 -0.00006 -0.00191 -0.00073 -0.00264 3.13336 D191 -3.13675 0.00006 0.00369 -0.00056 0.00315 -3.13359 D192 0.00567 0.00005 0.00383 -0.00112 0.00272 0.00839 D193 -0.00357 -0.00003 0.00107 0.00042 0.00149 -0.00208 D194 -3.13650 -0.00002 -0.00189 0.00125 -0.00064 -3.13714 D195 3.12550 -0.00003 0.00440 0.00067 0.00509 3.13059 D196 -0.00743 -0.00003 0.00144 0.00151 0.00296 -0.00447 D197 -0.01111 0.00004 0.00158 -0.00241 -0.00083 -0.01194 D198 3.13805 0.00003 0.00212 -0.00068 0.00144 3.13949 D199 3.12966 0.00005 0.00145 -0.00185 -0.00040 3.12926 D200 -0.00437 0.00004 0.00199 -0.00012 0.00187 -0.00249 D201 0.01605 -0.00000 -0.00110 0.00229 0.00119 0.01724 D202 -3.13311 0.00001 -0.00164 0.00056 -0.00109 -3.13419 D203 -3.13424 -0.00001 0.00187 0.00145 0.00332 -3.13092 D204 -0.00021 0.00001 0.00132 -0.00028 0.00105 0.00084 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 1.137454 0.001800 NO RMS Displacement 0.202536 0.001200 NO Predicted change in Energy=-2.741431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.494356 -0.201623 -1.138415 2 6 0 -0.822181 -0.327763 -2.873707 3 1 0 -0.659133 -1.395330 -3.052717 4 1 0 -1.623407 -0.017734 -3.551180 5 6 0 0.476004 0.442895 -3.166012 6 1 0 0.559692 0.564463 -4.251998 7 1 0 0.433183 1.456056 -2.747516 8 6 0 1.737099 -0.277488 -2.660664 9 1 0 2.625447 0.101737 -3.173113 10 1 0 1.667718 -1.345650 -2.887928 11 15 0 1.992644 -0.065309 -0.827538 12 46 0 0.038009 0.072004 0.531254 13 6 0 -2.368806 -1.799712 -0.984532 14 6 0 -3.627259 -2.027045 -1.556766 15 6 0 -1.705276 -2.851141 -0.335724 16 6 0 -4.215224 -3.289248 -1.473490 17 1 0 -4.152455 -1.216923 -2.052172 18 6 0 -2.292519 -4.113082 -0.260957 19 1 0 -0.737825 -2.666334 0.123748 20 6 0 -3.549450 -4.332705 -0.827511 21 1 0 -5.194297 -3.457191 -1.911943 22 1 0 -1.774379 -4.918665 0.250212 23 1 0 -4.011663 -5.313012 -0.761441 24 6 0 -2.799011 1.068899 -1.265249 25 6 0 -2.679479 2.127281 -2.177346 26 6 0 -3.887425 1.048469 -0.378971 27 6 0 -3.638124 3.139814 -2.213844 28 1 0 -1.836968 2.175073 -2.859130 29 6 0 -4.846088 2.057812 -0.425373 30 1 0 -3.979141 0.254524 0.352703 31 6 0 -4.725458 3.104820 -1.340398 32 1 0 -3.534059 3.953498 -2.925210 33 1 0 -5.679454 2.030149 0.269344 34 1 0 -5.471446 3.893295 -1.368535 35 6 0 3.147124 -1.409310 -0.390185 36 6 0 2.884186 -2.719220 -0.816950 37 6 0 4.218708 -1.176469 0.482447 38 6 0 3.696477 -3.773636 -0.404166 39 1 0 2.035663 -2.927070 -1.462236 40 6 0 5.029164 -2.234089 0.893014 41 1 0 4.407102 -0.174824 0.849121 42 6 0 4.774630 -3.531960 0.449070 43 1 0 3.485277 -4.782593 -0.745821 44 1 0 5.856275 -2.042430 1.569703 45 1 0 5.407230 -4.352944 0.772717 46 6 0 2.981834 1.472182 -0.774190 47 6 0 4.207369 1.572961 -1.451463 48 6 0 2.488512 2.581834 -0.077260 49 6 0 4.923258 2.767780 -1.436526 50 1 0 4.610914 0.711537 -1.976262 51 6 0 3.204225 3.780040 -0.070371 52 1 0 1.563458 2.489346 0.480558 53 6 0 4.419124 3.874718 -0.748316 54 1 0 5.873904 2.835353 -1.956993 55 1 0 2.815635 4.634128 0.475635 56 1 0 4.977943 4.805809 -0.736121 57 6 0 -1.574454 0.337784 1.759673 58 6 0 -2.323545 -0.718947 2.286219 59 6 0 -1.949632 1.650214 2.071263 60 6 0 -3.444157 -0.468307 3.086268 61 1 0 -2.052694 -1.746154 2.066973 62 6 0 -3.063507 1.902839 2.874433 63 1 0 -1.377542 2.486931 1.680687 64 6 0 -3.821899 0.843338 3.376988 65 1 0 -4.020056 -1.301665 3.481379 66 1 0 -3.342042 2.928590 3.102310 67 1 0 -4.692958 1.038029 3.996444 68 35 0 1.527772 0.275727 2.542399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1136426 0.0694905 0.0635794 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5581.1310494470 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5580.9102177487 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24988 LenP2D= 76149. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999549 -0.029077 -0.000947 -0.007400 Ang= -3.44 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36218575 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24988 LenP2D= 76149. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000437172 -0.000419810 -0.000033352 2 6 -0.000066611 -0.000020794 -0.000053677 3 1 0.000019570 -0.000133879 -0.000075396 4 1 -0.000019772 0.000041323 0.000079907 5 6 -0.000328021 -0.000012125 -0.000086796 6 1 -0.000025106 0.000036990 -0.000050304 7 1 -0.000062539 -0.000013432 -0.000024504 8 6 0.000431988 -0.000047010 -0.000076321 9 1 0.000053769 -0.000027727 0.000057514 10 1 -0.000024263 0.000095802 -0.000112866 11 15 0.000352018 -0.000125865 -0.000138275 12 46 0.000062335 0.000415131 -0.000570000 13 6 0.000349246 0.000065187 0.000295322 14 6 -0.000065600 0.000009659 -0.000085852 15 6 0.000024334 0.000021303 0.000184324 16 6 -0.000100318 -0.000081542 -0.000039989 17 1 -0.000185909 0.000006000 -0.000041953 18 6 -0.000075029 -0.000025817 0.000049813 19 1 -0.000147055 -0.000040434 -0.000165089 20 6 0.000105910 0.000104510 -0.000006803 21 1 0.000024835 -0.000000217 -0.000002289 22 1 0.000046395 -0.000006810 -0.000001908 23 1 0.000014130 0.000013147 -0.000008686 24 6 0.000139509 0.000141894 0.000076011 25 6 0.000055247 -0.000067576 -0.000014508 26 6 0.000014709 -0.000086091 0.000088099 27 6 -0.000001727 0.000025334 0.000043739 28 1 -0.000064635 0.000014737 0.000064745 29 6 -0.000038340 0.000085380 -0.000015189 30 1 0.000004465 0.000038245 -0.000036782 31 6 0.000006802 -0.000024799 -0.000001331 32 1 -0.000020148 0.000000688 -0.000021643 33 1 0.000009785 -0.000005406 0.000011963 34 1 0.000004307 -0.000000972 0.000010979 35 6 -0.000030073 0.000023716 0.000294274 36 6 -0.000057909 -0.000255947 -0.000113504 37 6 0.000001981 -0.000079280 -0.000028161 38 6 -0.000057220 0.000021782 0.000054744 39 1 0.000193465 0.000057587 0.000026332 40 6 -0.000038915 0.000019993 0.000012299 41 1 0.000117207 0.000128270 0.000036259 42 6 0.000000207 0.000042507 0.000012731 43 1 -0.000014917 -0.000006698 -0.000016120 44 1 0.000006665 -0.000003069 0.000014629 45 1 0.000019548 -0.000006866 -0.000010946 46 6 -0.000117059 0.000078862 0.000085473 47 6 0.000107853 0.000051459 0.000049945 48 6 0.000112453 -0.000028455 -0.000021504 49 6 0.000031383 -0.000121874 0.000079603 50 1 0.000014169 -0.000060852 -0.000041548 51 6 -0.000095026 0.000090032 -0.000074333 52 1 -0.000120013 0.000088293 0.000002834 53 6 0.000035069 0.000016080 -0.000072936 54 1 -0.000014204 0.000010143 0.000004989 55 1 0.000003868 -0.000006918 0.000000440 56 1 0.000003393 0.000014069 0.000009617 57 6 0.000110149 -0.000136933 0.000071824 58 6 -0.000057079 0.000220707 0.000064549 59 6 0.000087039 -0.000126667 -0.000094604 60 6 0.000008457 -0.000043360 -0.000058579 61 1 0.000011924 0.000081456 -0.000058328 62 6 -0.000029908 -0.000114534 0.000041628 63 1 0.000009005 -0.000029952 0.000127566 64 6 -0.000015294 0.000010748 -0.000020831 65 1 -0.000011055 0.000043907 0.000011823 66 1 0.000008205 0.000007072 -0.000008234 67 1 0.000007116 0.000027715 0.000022001 68 35 -0.000287598 0.000011984 0.000297166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570000 RMS 0.000114178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565104 RMS 0.000104978 Search for a local minimum. Step number 75 out of a maximum of 408 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 65 66 67 68 70 74 75 DE= 1.84D-04 DEPred=-2.74D-04 R=-6.72D-01 Trust test=-6.72D-01 RLast= 8.41D-01 DXMaxT set to 1.49D-01 ITU= -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 ITU= 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00040 0.00134 0.00223 0.00241 Eigenvalues --- 0.00433 0.00591 0.00797 0.01162 0.01285 Eigenvalues --- 0.01420 0.01612 0.01628 0.01673 0.01762 Eigenvalues --- 0.01957 0.01969 0.02019 0.02050 0.02067 Eigenvalues --- 0.02069 0.02075 0.02083 0.02092 0.02103 Eigenvalues --- 0.02104 0.02118 0.02121 0.02124 0.02129 Eigenvalues --- 0.02134 0.02135 0.02138 0.02139 0.02142 Eigenvalues --- 0.02144 0.02146 0.02147 0.02149 0.02154 Eigenvalues --- 0.02159 0.02160 0.02164 0.02170 0.02181 Eigenvalues --- 0.02185 0.02192 0.02198 0.02220 0.02228 Eigenvalues --- 0.02298 0.02350 0.02368 0.02449 0.02564 Eigenvalues --- 0.02979 0.03120 0.03604 0.04177 0.04449 Eigenvalues --- 0.04602 0.04791 0.05192 0.05717 0.06328 Eigenvalues --- 0.07099 0.07931 0.08107 0.08626 0.08784 Eigenvalues --- 0.09095 0.09210 0.09441 0.10752 0.11430 Eigenvalues --- 0.11876 0.12361 0.13262 0.14484 0.15236 Eigenvalues --- 0.15473 0.15819 0.15906 0.15956 0.15973 Eigenvalues --- 0.15979 0.15987 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16036 0.16054 0.16077 0.16113 Eigenvalues --- 0.16135 0.16237 0.16443 0.16622 0.16862 Eigenvalues --- 0.17099 0.18016 0.18419 0.20707 0.21390 Eigenvalues --- 0.21750 0.21896 0.21949 0.22001 0.22009 Eigenvalues --- 0.22017 0.22038 0.22060 0.22074 0.22159 Eigenvalues --- 0.22344 0.22775 0.22997 0.23291 0.23465 Eigenvalues --- 0.23665 0.23788 0.24099 0.24585 0.24873 Eigenvalues --- 0.25876 0.26744 0.27942 0.29057 0.29198 Eigenvalues --- 0.33600 0.33965 0.34132 0.34203 0.34238 Eigenvalues --- 0.34519 0.34648 0.34776 0.35004 0.35043 Eigenvalues --- 0.35079 0.35096 0.35117 0.35142 0.35187 Eigenvalues --- 0.35241 0.35266 0.35269 0.35269 0.35282 Eigenvalues --- 0.35329 0.35440 0.35471 0.35493 0.35540 Eigenvalues --- 0.35664 0.35971 0.36063 0.36251 0.36450 Eigenvalues --- 0.36933 0.39027 0.40703 0.41323 0.41541 Eigenvalues --- 0.41828 0.41867 0.41891 0.42048 0.42109 Eigenvalues --- 0.42529 0.43561 0.44248 0.44968 0.45245 Eigenvalues --- 0.45258 0.45445 0.45562 0.45731 0.45758 Eigenvalues --- 0.45965 0.46057 0.46232 0.46266 0.46292 Eigenvalues --- 0.46352 0.46418 0.46608 0.46720 0.46868 Eigenvalues --- 0.47620 0.51786 1.69898 Eigenvalue 1 is 1.83D-05 Eigenvector: D81 D82 D12 D15 D18 1 0.31789 0.31741 0.31591 0.31426 0.30742 D59 D62 D65 D56 D53 1 -0.26672 -0.22385 -0.21060 -0.16327 -0.15978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.27708071D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08861281 RMS(Int)= 0.00214089 Iteration 2 RMS(Cart)= 0.00618094 RMS(Int)= 0.00009806 Iteration 3 RMS(Cart)= 0.00005079 RMS(Int)= 0.00009649 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52472 -0.00016 0.00000 0.00293 0.00294 3.52766 R2 4.31371 -0.00001 0.00000 -0.00427 -0.00438 4.30933 R3 3.45475 0.00002 0.00000 0.00010 0.00010 3.45486 R4 3.44969 0.00007 0.00000 0.00586 0.00586 3.45555 R5 2.06865 0.00004 0.00000 -0.00028 -0.00028 2.06837 R6 2.06755 0.00004 0.00000 -0.00031 -0.00031 2.06724 R7 2.90590 -0.00021 0.00000 0.00145 0.00152 2.90743 R8 2.07108 -0.00001 0.00000 -0.00026 -0.00026 2.07082 R9 2.07308 0.00002 0.00000 -0.00002 -0.00002 2.07306 R10 2.90594 -0.00057 0.00000 0.00085 0.00100 2.90694 R11 2.06627 -0.00004 0.00000 -0.00029 -0.00029 2.06598 R12 2.06788 -0.00015 0.00000 -0.00149 -0.00149 2.06638 R13 3.52051 -0.00028 0.00000 0.00061 0.00066 3.52118 R14 4.50602 -0.00027 0.00000 -0.00464 -0.00472 4.50130 R15 3.44865 0.00003 0.00000 0.00619 0.00619 3.45484 R16 3.45630 0.00011 0.00000 0.00251 0.00251 3.45881 R17 3.86341 0.00005 0.00000 -0.00202 -0.00202 3.86139 R18 4.74528 -0.00003 0.00000 0.00052 0.00052 4.74580 R19 2.64753 -0.00034 0.00000 -0.00227 -0.00227 2.64526 R20 2.65015 0.00007 0.00000 0.00095 0.00095 2.65111 R21 2.63601 -0.00006 0.00000 -0.00012 -0.00012 2.63589 R22 2.05064 -0.00007 0.00000 -0.00075 -0.00075 2.04989 R23 2.63408 0.00007 0.00000 0.00075 0.00075 2.63483 R24 2.05384 0.00021 0.00000 0.00232 0.00232 2.05616 R25 2.63842 -0.00011 0.00000 -0.00077 -0.00077 2.63764 R26 2.05192 0.00002 0.00000 0.00014 0.00014 2.05206 R27 2.63825 0.00009 0.00000 0.00094 0.00094 2.63918 R28 2.05166 -0.00001 0.00000 -0.00011 -0.00011 2.05155 R29 2.05191 -0.00001 0.00000 -0.00006 -0.00006 2.05184 R30 2.64992 -0.00003 0.00000 -0.00036 -0.00036 2.64956 R31 2.65273 -0.00002 0.00000 -0.00099 -0.00099 2.65174 R32 2.63585 -0.00002 0.00000 -0.00021 -0.00021 2.63564 R33 2.05010 0.00009 0.00000 0.00047 0.00047 2.05057 R34 2.63206 0.00004 0.00000 0.00040 0.00040 2.63246 R35 2.04764 -0.00003 0.00000 0.00018 0.00018 2.04782 R36 2.63644 -0.00000 0.00000 -0.00016 -0.00016 2.63628 R37 2.05186 -0.00000 0.00000 0.00000 0.00000 2.05186 R38 2.63754 -0.00002 0.00000 -0.00034 -0.00034 2.63719 R39 2.05094 0.00000 0.00000 0.00005 0.00005 2.05099 R40 2.05188 -0.00000 0.00000 -0.00001 -0.00001 2.05187 R41 2.65042 0.00005 0.00000 0.00191 0.00192 2.65235 R42 2.64831 -0.00014 0.00000 -0.00060 -0.00059 2.64772 R43 2.63344 0.00002 0.00000 -0.00004 -0.00004 2.63340 R44 2.05241 0.00018 0.00000 0.00142 0.00142 2.05383 R45 2.63477 -0.00003 0.00000 0.00050 0.00050 2.63528 R46 2.04687 0.00001 0.00000 -0.00010 -0.00010 2.04677 R47 2.63807 0.00002 0.00000 0.00007 0.00005 2.63812 R48 2.05218 -0.00002 0.00000 -0.00007 -0.00007 2.05211 R49 2.63638 0.00001 0.00000 -0.00043 -0.00044 2.63594 R50 2.05168 -0.00001 0.00000 -0.00007 -0.00007 2.05161 R51 2.05185 -0.00001 0.00000 -0.00004 -0.00004 2.05181 R52 2.65289 -0.00014 0.00000 -0.00172 -0.00172 2.65117 R53 2.64589 0.00013 0.00000 0.00142 0.00142 2.64731 R54 2.63230 -0.00005 0.00000 -0.00029 -0.00029 2.63200 R55 2.05304 -0.00002 0.00000 -0.00094 -0.00094 2.05210 R56 2.63750 0.00011 0.00000 0.00046 0.00046 2.63796 R57 2.04880 -0.00013 0.00000 0.00045 0.00045 2.04925 R58 2.64095 0.00008 0.00000 0.00005 0.00005 2.64100 R59 2.05205 0.00001 0.00000 0.00019 0.00019 2.05225 R60 2.63517 -0.00004 0.00000 0.00042 0.00042 2.63559 R61 2.05154 0.00000 0.00000 -0.00001 -0.00001 2.05153 R62 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 R63 2.64229 -0.00021 0.00000 -0.00055 -0.00056 2.64173 R64 2.64583 -0.00014 0.00000 -0.00208 -0.00209 2.64375 R65 2.64472 0.00001 0.00000 -0.00001 -0.00001 2.64471 R66 2.04979 -0.00010 0.00000 -0.00012 -0.00012 2.04967 R67 2.63860 -0.00002 0.00000 -0.00077 -0.00077 2.63783 R68 2.05271 -0.00005 0.00000 0.00005 0.00005 2.05276 R69 2.63725 -0.00006 0.00000 0.00022 0.00022 2.63747 R70 2.05473 -0.00004 0.00000 -0.00037 -0.00037 2.05436 R71 2.63904 -0.00008 0.00000 -0.00037 -0.00037 2.63867 R72 2.05422 0.00001 0.00000 0.00005 0.00005 2.05428 R73 2.05309 -0.00001 0.00000 -0.00023 -0.00023 2.05287 A1 2.03385 0.00003 0.00000 0.00238 0.00210 2.03596 A2 1.76356 -0.00019 0.00000 -0.00809 -0.00810 1.75546 A3 1.81315 -0.00018 0.00000 -0.00802 -0.00790 1.80524 A4 1.94368 0.00019 0.00000 -0.00080 -0.00068 1.94300 A5 2.03438 0.00018 0.00000 0.01517 0.01522 2.04960 A6 1.84668 -0.00011 0.00000 -0.00445 -0.00458 1.84209 A7 1.84603 -0.00012 0.00000 -0.00447 -0.00446 1.84157 A8 1.86817 0.00001 0.00000 0.00222 0.00226 1.87043 A9 2.03442 0.00013 0.00000 -0.00099 -0.00114 2.03328 A10 1.85893 0.00003 0.00000 0.00070 0.00070 1.85963 A11 1.90914 0.00002 0.00000 -0.00460 -0.00464 1.90450 A12 1.93748 -0.00007 0.00000 0.00686 0.00695 1.94443 A13 1.88432 0.00009 0.00000 0.00444 0.00451 1.88883 A14 1.93626 0.00016 0.00000 0.00194 0.00196 1.93822 A15 1.97696 -0.00033 0.00000 -0.01446 -0.01460 1.96236 A16 1.85308 -0.00006 0.00000 -0.00004 -0.00008 1.85299 A17 1.89123 0.00006 0.00000 0.00629 0.00636 1.89758 A18 1.91697 0.00009 0.00000 0.00290 0.00290 1.91987 A19 1.92814 -0.00012 0.00000 0.00672 0.00678 1.93492 A20 1.91457 0.00008 0.00000 0.00017 0.00017 1.91473 A21 1.96330 0.00005 0.00000 -0.00166 -0.00179 1.96151 A22 1.86787 -0.00001 0.00000 -0.00120 -0.00123 1.86665 A23 1.88621 0.00001 0.00000 -0.00120 -0.00115 1.88506 A24 1.90099 -0.00001 0.00000 -0.00294 -0.00291 1.89808 A25 2.04298 0.00015 0.00000 -0.00028 -0.00046 2.04252 A26 1.81183 -0.00003 0.00000 -0.01357 -0.01346 1.79837 A27 1.77075 -0.00030 0.00000 -0.01012 -0.01005 1.76071 A28 2.00911 -0.00010 0.00000 0.00551 0.00551 2.01462 A29 1.95877 0.00023 0.00000 0.01277 0.01277 1.97154 A30 1.84414 0.00001 0.00000 0.00306 0.00284 1.84698 A31 1.69770 -0.00027 0.00000 -0.00448 -0.00474 1.69296 A32 1.49635 0.00003 0.00000 -0.01077 -0.00959 1.48676 A33 3.03012 0.00051 0.00000 -0.00381 -0.00402 3.02610 A34 3.05690 0.00038 0.00000 0.01778 0.01757 3.07447 A35 1.54553 -0.00020 0.00000 0.00168 0.00093 1.54646 A36 1.54693 0.00041 0.00000 0.01406 0.01369 1.56062 A37 2.13780 -0.00038 0.00000 -0.00877 -0.00878 2.12902 A38 2.05783 0.00026 0.00000 0.00535 0.00533 2.06316 A39 2.08553 0.00012 0.00000 0.00283 0.00282 2.08835 A40 2.09562 0.00004 0.00000 -0.00018 -0.00018 2.09544 A41 2.09447 -0.00020 0.00000 -0.00354 -0.00354 2.09093 A42 2.09298 0.00016 0.00000 0.00373 0.00373 2.09671 A43 2.09931 -0.00012 0.00000 -0.00299 -0.00298 2.09632 A44 2.08204 0.00005 0.00000 0.00041 0.00040 2.08244 A45 2.10166 0.00008 0.00000 0.00252 0.00251 2.10418 A46 2.09772 -0.00001 0.00000 -0.00111 -0.00111 2.09662 A47 2.08968 0.00001 0.00000 0.00056 0.00055 2.09023 A48 2.09578 0.00000 0.00000 0.00055 0.00055 2.09633 A49 2.09434 -0.00004 0.00000 0.00023 0.00023 2.09457 A50 2.08973 0.00006 0.00000 0.00142 0.00142 2.09115 A51 2.09903 -0.00002 0.00000 -0.00169 -0.00169 2.09734 A52 2.09383 0.00001 0.00000 0.00121 0.00121 2.09504 A53 2.09428 -0.00002 0.00000 -0.00012 -0.00012 2.09416 A54 2.09506 0.00001 0.00000 -0.00110 -0.00110 2.09397 A55 2.10549 -0.00022 0.00000 -0.00479 -0.00479 2.10069 A56 2.09456 0.00019 0.00000 0.00526 0.00526 2.09982 A57 2.08029 0.00004 0.00000 -0.00030 -0.00030 2.08000 A58 2.10172 0.00003 0.00000 0.00101 0.00101 2.10273 A59 2.10391 -0.00003 0.00000 -0.00073 -0.00073 2.10317 A60 2.07753 0.00000 0.00000 -0.00028 -0.00028 2.07725 A61 2.09681 -0.00007 0.00000 -0.00052 -0.00052 2.09628 A62 2.09742 0.00007 0.00000 0.00184 0.00184 2.09926 A63 2.08888 0.00000 0.00000 -0.00139 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0.00001 0.00000 -0.00275 -0.00274 -3.13350 D176 0.00297 0.00001 0.00000 0.00069 0.00069 0.00367 D177 -0.00050 -0.00000 0.00000 0.00244 0.00243 0.00193 D178 -3.13422 -0.00001 0.00000 -0.00100 -0.00101 -3.13523 D179 3.12820 -0.00000 0.00000 0.00196 0.00196 3.13016 D180 -0.00552 -0.00000 0.00000 -0.00148 -0.00148 -0.00700 D181 -3.10443 -0.00000 0.00000 -0.00577 -0.00577 -3.11020 D182 0.02032 -0.00001 0.00000 -0.00651 -0.00651 0.01380 D183 0.02352 -0.00002 0.00000 -0.00655 -0.00655 0.01697 D184 -3.13492 -0.00002 0.00000 -0.00729 -0.00729 3.14098 D185 3.11049 0.00001 0.00000 0.00696 0.00696 3.11746 D186 -0.02210 0.00003 0.00000 0.01190 0.01189 -0.01020 D187 -0.01822 0.00002 0.00000 0.00782 0.00782 -0.01040 D188 3.13237 0.00004 0.00000 0.01276 0.01275 -3.13806 D189 -0.00862 0.00001 0.00000 0.00134 0.00134 -0.00728 D190 3.13336 -0.00001 0.00000 -0.00179 -0.00179 3.13157 D191 -3.13359 0.00001 0.00000 0.00212 0.00211 -3.13148 D192 0.00839 -0.00001 0.00000 -0.00101 -0.00102 0.00737 D193 -0.00208 -0.00002 0.00000 -0.00385 -0.00385 -0.00593 D194 -3.13714 0.00001 0.00000 -0.00050 -0.00050 -3.13764 D195 3.13059 -0.00004 0.00000 -0.00880 -0.00881 3.12178 D196 -0.00447 -0.00001 0.00000 -0.00545 -0.00546 -0.00993 D197 -0.01194 -0.00000 0.00000 0.00275 0.00275 -0.00920 D198 3.13949 -0.00002 0.00000 -0.00224 -0.00224 3.13725 D199 3.12926 0.00002 0.00000 0.00589 0.00589 3.13515 D200 -0.00249 -0.00000 0.00000 0.00091 0.00090 -0.00159 D201 0.01724 0.00001 0.00000 -0.00150 -0.00150 0.01574 D202 -3.13419 0.00003 0.00000 0.00349 0.00349 -3.13070 D203 -3.13092 -0.00002 0.00000 -0.00485 -0.00486 -3.13577 D204 0.00084 0.00000 0.00000 0.00013 0.00013 0.00097 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.331704 0.001800 NO RMS Displacement 0.094180 0.001200 NO Predicted change in Energy=-7.352395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.484825 -0.240966 -1.107318 2 6 0 -0.808107 -0.409811 -2.838884 3 1 0 -0.626376 -1.480002 -2.979125 4 1 0 -1.612837 -0.137478 -3.528041 5 6 0 0.483842 0.365699 -3.149636 6 1 0 0.571362 0.463781 -4.237553 7 1 0 0.434924 1.387618 -2.753737 8 6 0 1.738635 -0.345975 -2.615471 9 1 0 2.634826 0.001701 -3.136240 10 1 0 1.659536 -1.420881 -2.799937 11 15 0 1.989009 -0.068297 -0.790042 12 46 0 0.031897 0.149890 0.550094 13 6 0 -2.289964 -1.869381 -0.901295 14 6 0 -3.507934 -2.177704 -1.518512 15 6 0 -1.608965 -2.858947 -0.176629 16 6 0 -4.041637 -3.461711 -1.408511 17 1 0 -4.041886 -1.411473 -2.070307 18 6 0 -2.141970 -4.143365 -0.075541 19 1 0 -0.675152 -2.606690 0.321633 20 6 0 -3.360077 -4.444401 -0.688788 21 1 0 -4.991224 -3.693118 -1.881717 22 1 0 -1.615430 -4.902977 0.493970 23 1 0 -3.780238 -5.441666 -0.600120 24 6 0 -2.850277 0.959927 -1.300097 25 6 0 -2.753282 1.998999 -2.236453 26 6 0 -3.964089 0.908632 -0.448112 27 6 0 -3.759015 2.960477 -2.332944 28 1 0 -1.890927 2.071807 -2.891069 29 6 0 -4.969710 1.866775 -0.554152 30 1 0 -4.039185 0.135067 0.307054 31 6 0 -4.872079 2.893171 -1.494642 32 1 0 -3.670260 3.760477 -3.061695 33 1 0 -5.822718 1.815719 0.114972 34 1 0 -5.655687 3.641053 -1.569462 35 6 0 3.116889 -1.427163 -0.316995 36 6 0 2.810381 -2.743259 -0.696372 37 6 0 4.225651 -1.195700 0.507745 38 6 0 3.616055 -3.803219 -0.284898 39 1 0 1.933014 -2.948501 -1.304097 40 6 0 5.029547 -2.258999 0.917448 41 1 0 4.445578 -0.188128 0.838725 42 6 0 4.730904 -3.562303 0.520075 43 1 0 3.370489 -4.816654 -0.588030 44 1 0 5.885890 -2.067038 1.556588 45 1 0 5.357095 -4.388384 0.843135 46 6 0 3.014327 1.447770 -0.808607 47 6 0 4.267438 1.465328 -1.439199 48 6 0 2.515037 2.624716 -0.235873 49 6 0 5.010282 2.642202 -1.494279 50 1 0 4.670904 0.552109 -1.866381 51 6 0 3.257898 3.804821 -0.300511 52 1 0 1.562017 2.603734 0.281112 53 6 0 4.503833 3.814836 -0.927182 54 1 0 5.983524 2.645893 -1.976135 55 1 0 2.866029 4.711291 0.150404 56 1 0 5.083303 4.732235 -0.971547 57 6 0 -1.602480 0.461502 1.736276 58 6 0 -2.318182 -0.579947 2.334105 59 6 0 -2.030033 1.777534 1.942407 60 6 0 -3.453469 -0.312653 3.107626 61 1 0 -2.007887 -1.609156 2.189566 62 6 0 -3.157408 2.048044 2.719797 63 1 0 -1.488162 2.599349 1.483072 64 6 0 -3.879894 1.002548 3.298302 65 1 0 -4.003911 -1.134985 3.557753 66 1 0 -3.476873 3.076794 2.865916 67 1 0 -4.763296 1.211015 3.895176 68 35 0 1.513162 0.454024 2.555172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1136351 0.0693230 0.0632426 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5577.1318424551 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5576.9110162993 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24969 LenP2D= 76122. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.86D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.023618 0.002042 -0.004723 Ang= 2.77 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36201189 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24969 LenP2D= 76122. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000690848 0.000618660 0.000603941 2 6 -0.000674608 0.000079666 -0.000069756 3 1 0.000264523 0.000175112 0.000226700 4 1 -0.000170193 0.000213988 -0.000166607 5 6 0.000153922 -0.001070923 0.000123536 6 1 -0.000090630 -0.000206303 0.000157974 7 1 -0.000002603 -0.000014719 -0.000032513 8 6 0.000630252 0.000715103 -0.000163299 9 1 0.000010954 0.000204564 -0.000236139 10 1 0.000066681 0.000113869 0.000372189 11 15 -0.001256525 -0.000243775 -0.000237417 12 46 0.000417137 0.000820926 -0.000139398 13 6 -0.000836866 -0.000334248 -0.000683106 14 6 0.000330489 -0.000312161 0.000372762 15 6 0.000040549 0.000118272 -0.000282685 16 6 0.000229038 0.000240484 -0.000183271 17 1 0.000268709 0.000089087 0.000198702 18 6 0.000255822 0.000034408 -0.000178512 19 1 0.000344182 0.000170063 0.000578666 20 6 -0.000332574 -0.000274182 -0.000035446 21 1 -0.000044870 -0.000024736 0.000034842 22 1 -0.000108249 0.000019504 -0.000029914 23 1 0.000006277 0.000013825 0.000083883 24 6 -0.000388007 -0.000371491 -0.000028976 25 6 -0.000211851 0.000041410 0.000098288 26 6 -0.000049432 0.000117620 -0.000202909 27 6 -0.000089684 -0.000035486 -0.000120332 28 1 -0.000063191 -0.000031508 0.000088133 29 6 0.000023025 -0.000268010 -0.000060209 30 1 -0.000215466 -0.000079487 0.000083030 31 6 0.000029056 0.000050284 0.000040786 32 1 0.000044274 -0.000006566 0.000051589 33 1 0.000049797 0.000074321 -0.000023486 34 1 -0.000008971 -0.000018238 -0.000030738 35 6 -0.000097553 0.000237100 0.000815518 36 6 0.000186903 0.000284008 -0.000429653 37 6 0.000697359 -0.000023791 -0.000631590 38 6 0.000296148 -0.000096309 -0.000137559 39 1 -0.000139580 -0.000303133 -0.000183254 40 6 0.000183265 0.000063541 -0.000190573 41 1 -0.000313163 -0.000019963 -0.000049363 42 6 -0.000005459 -0.000003722 0.000099863 43 1 0.000027091 0.000043219 0.000041103 44 1 0.000011791 -0.000012348 -0.000037581 45 1 -0.000063318 0.000043987 0.000015597 46 6 0.000937204 -0.000069195 -0.000370901 47 6 -0.000296802 0.000030176 -0.000279785 48 6 -0.000199290 -0.000524462 0.000126056 49 6 -0.000164153 0.000233149 -0.000045934 50 1 -0.000090603 0.000215357 0.000266367 51 6 -0.000019215 -0.000081636 0.000195866 52 1 -0.000145501 -0.000600330 0.000086645 53 6 0.000157241 0.000099009 0.000109483 54 1 0.000028490 -0.000041159 -0.000013263 55 1 0.000006163 0.000026530 0.000024764 56 1 -0.000022002 -0.000081157 -0.000050353 57 6 0.000074139 -0.000837884 0.000042754 58 6 0.000110763 -0.000141441 0.000181770 59 6 -0.000495135 0.000171868 0.000108782 60 6 -0.000009604 0.000265836 0.000120435 61 1 0.000038072 -0.000207926 -0.000057299 62 6 0.000238546 0.000304430 -0.000304478 63 1 0.000178622 0.000138286 -0.000341185 64 6 -0.000104442 -0.000103998 0.000196651 65 1 -0.000018202 -0.000114234 -0.000034193 66 1 -0.000008823 -0.000001596 -0.000003880 67 1 -0.000013330 -0.000017314 -0.000093463 68 35 -0.000277441 0.000505769 0.000612346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256525 RMS 0.000291401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377256 RMS 0.000272965 Search for a local minimum. Step number 76 out of a maximum of 408 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 65 66 67 68 70 72 75 76 DE= 1.74D-04 DEPred=-7.35D-05 R=-2.36D+00 Trust test=-2.36D+00 RLast= 3.83D-01 DXMaxT set to 7.45D-02 ITU= -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 ITU= -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00071 0.00142 0.00236 0.00281 Eigenvalues --- 0.00570 0.00722 0.00819 0.01208 0.01347 Eigenvalues --- 0.01484 0.01584 0.01653 0.01686 0.01771 Eigenvalues --- 0.01943 0.01969 0.02032 0.02049 0.02055 Eigenvalues --- 0.02070 0.02074 0.02084 0.02099 0.02104 Eigenvalues --- 0.02110 0.02118 0.02123 0.02125 0.02128 Eigenvalues --- 0.02134 0.02136 0.02138 0.02141 0.02142 Eigenvalues --- 0.02144 0.02146 0.02147 0.02151 0.02154 Eigenvalues --- 0.02160 0.02161 0.02168 0.02174 0.02183 Eigenvalues --- 0.02185 0.02195 0.02201 0.02220 0.02279 Eigenvalues --- 0.02304 0.02347 0.02359 0.02411 0.02568 Eigenvalues --- 0.02947 0.03153 0.03470 0.04170 0.04446 Eigenvalues --- 0.04598 0.04799 0.05163 0.05757 0.06253 Eigenvalues --- 0.07034 0.07915 0.08147 0.08561 0.08826 Eigenvalues --- 0.09002 0.09358 0.09505 0.10590 0.11179 Eigenvalues --- 0.11333 0.12255 0.13251 0.14465 0.14872 Eigenvalues --- 0.15528 0.15819 0.15899 0.15954 0.15973 Eigenvalues --- 0.15985 0.15989 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16009 Eigenvalues --- 0.16021 0.16041 0.16053 0.16083 0.16095 Eigenvalues --- 0.16116 0.16190 0.16442 0.16587 0.16772 Eigenvalues --- 0.17042 0.17806 0.18107 0.20737 0.21343 Eigenvalues --- 0.21659 0.21896 0.21978 0.22005 0.22010 Eigenvalues --- 0.22025 0.22036 0.22070 0.22089 0.22172 Eigenvalues --- 0.22368 0.22661 0.23044 0.23314 0.23483 Eigenvalues --- 0.23649 0.23759 0.24016 0.24582 0.24900 Eigenvalues --- 0.25944 0.26806 0.27921 0.28679 0.29217 Eigenvalues --- 0.33618 0.33958 0.34113 0.34170 0.34233 Eigenvalues --- 0.34529 0.34720 0.34782 0.35005 0.35043 Eigenvalues --- 0.35078 0.35096 0.35117 0.35142 0.35187 Eigenvalues --- 0.35241 0.35266 0.35269 0.35271 0.35282 Eigenvalues --- 0.35363 0.35446 0.35471 0.35492 0.35551 Eigenvalues --- 0.35658 0.35976 0.36070 0.36252 0.36456 Eigenvalues --- 0.36916 0.39112 0.40779 0.41341 0.41538 Eigenvalues --- 0.41859 0.41881 0.41920 0.42049 0.42253 Eigenvalues --- 0.42520 0.43500 0.44248 0.44982 0.45240 Eigenvalues --- 0.45277 0.45463 0.45564 0.45731 0.45765 Eigenvalues --- 0.46009 0.46063 0.46243 0.46285 0.46341 Eigenvalues --- 0.46365 0.46428 0.46616 0.46720 0.46872 Eigenvalues --- 0.47667 0.51727 1.70169 Eigenvalue 1 is 7.75D-06 Eigenvector: D12 D15 D18 D81 D82 1 0.36033 0.35399 0.34874 0.32989 0.32066 D59 D56 D61 D57 D50 1 -0.19831 -0.15655 0.15390 -0.15293 -0.15236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.89374319D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27883 0.00000 0.72117 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09871268 RMS(Int)= 0.00314678 Iteration 2 RMS(Cart)= 0.00404791 RMS(Int)= 0.00009700 Iteration 3 RMS(Cart)= 0.00001956 RMS(Int)= 0.00009631 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52766 0.00013 -0.00136 0.00000 -0.00130 3.52636 R2 4.30933 -0.00009 0.00390 0.00000 0.00373 4.31307 R3 3.45486 0.00022 0.00011 0.00000 0.00011 3.45497 R4 3.45555 -0.00090 -0.00356 0.00000 -0.00356 3.45199 R5 2.06837 0.00002 -0.00003 0.00000 -0.00003 2.06833 R6 2.06724 -0.00004 -0.00004 0.00000 -0.00004 2.06719 R7 2.90743 -0.00036 -0.00170 0.00000 -0.00157 2.90585 R8 2.07082 -0.00001 0.00015 0.00000 0.00015 2.07097 R9 2.07306 0.00002 0.00009 0.00000 0.00009 2.07315 R10 2.90694 -0.00070 -0.00332 0.00000 -0.00305 2.90389 R11 2.06598 0.00003 -0.00029 0.00000 -0.00029 2.06569 R12 2.06638 0.00020 0.00096 0.00000 0.00096 2.06735 R13 3.52118 0.00037 0.00293 0.00000 0.00299 3.52416 R14 4.50130 -0.00073 -0.00018 0.00000 -0.00037 4.50093 R15 3.45484 -0.00078 -0.00318 0.00000 -0.00318 3.45167 R16 3.45881 -0.00064 -0.00266 0.00000 -0.00266 3.45615 R17 3.86139 0.00020 0.00130 0.00000 0.00130 3.86269 R18 4.74580 -0.00046 0.00100 0.00000 0.00100 4.74680 R19 2.64526 0.00083 0.00043 0.00000 0.00043 2.64569 R20 2.65111 -0.00036 0.00012 0.00000 0.00012 2.65123 R21 2.63589 0.00001 0.00030 0.00000 0.00030 2.63619 R22 2.04989 0.00019 0.00042 0.00000 0.00042 2.05031 R23 2.63483 -0.00016 -0.00053 0.00000 -0.00053 2.63430 R24 2.05616 -0.00059 -0.00128 0.00000 -0.00128 2.05488 R25 2.63764 0.00021 0.00000 0.00000 0.00000 2.63765 R26 2.05206 -0.00003 -0.00003 0.00000 -0.00003 2.05203 R27 2.63918 -0.00026 -0.00009 0.00000 -0.00009 2.63909 R28 2.05155 0.00003 0.00006 0.00000 0.00006 2.05161 R29 2.05184 0.00003 0.00001 0.00000 0.00001 2.05186 R30 2.64956 -0.00007 0.00020 0.00000 0.00020 2.64976 R31 2.65174 -0.00016 0.00038 0.00000 0.00038 2.65212 R32 2.63564 0.00003 -0.00002 0.00000 -0.00002 2.63562 R33 2.05057 0.00008 0.00011 0.00000 0.00011 2.05068 R34 2.63246 -0.00007 -0.00027 0.00000 -0.00027 2.63219 R35 2.04782 0.00004 -0.00041 0.00000 -0.00041 2.04741 R36 2.63628 0.00016 0.00007 0.00000 0.00007 2.63635 R37 2.05186 -0.00001 0.00001 0.00000 0.00001 2.05187 R38 2.63719 0.00013 0.00020 0.00000 0.00020 2.63739 R39 2.05099 0.00002 -0.00000 0.00000 -0.00000 2.05099 R40 2.05187 -0.00001 -0.00003 0.00000 -0.00003 2.05184 R41 2.65235 -0.00046 -0.00002 0.00000 -0.00003 2.65232 R42 2.64772 -0.00006 -0.00186 0.00000 -0.00186 2.64586 R43 2.63340 -0.00016 -0.00091 0.00000 -0.00091 2.63249 R44 2.05383 -0.00028 0.00006 0.00000 0.00006 2.05390 R45 2.63528 -0.00015 0.00051 0.00000 0.00051 2.63579 R46 2.04677 0.00012 0.00072 0.00000 0.00072 2.04749 R47 2.63812 0.00005 0.00082 0.00000 0.00082 2.63894 R48 2.05211 0.00002 0.00008 0.00000 0.00008 2.05219 R49 2.63594 0.00012 -0.00018 0.00000 -0.00017 2.63577 R50 2.05161 0.00002 0.00004 0.00000 0.00004 2.05166 R51 2.05181 -0.00000 -0.00003 0.00000 -0.00003 2.05178 R52 2.65117 0.00050 0.00110 0.00000 0.00110 2.65227 R53 2.64731 -0.00094 -0.00040 0.00000 -0.00040 2.64692 R54 2.63200 0.00015 0.00025 0.00000 0.00025 2.63225 R55 2.05210 0.00015 0.00051 0.00000 0.00051 2.05261 R56 2.63796 -0.00014 -0.00023 0.00000 -0.00023 2.63772 R57 2.04925 -0.00002 -0.00112 0.00000 -0.00112 2.04813 R58 2.64100 -0.00006 -0.00009 0.00000 -0.00009 2.64090 R59 2.05225 -0.00004 -0.00009 0.00000 -0.00009 2.05215 R60 2.63559 -0.00007 -0.00025 0.00000 -0.00025 2.63534 R61 2.05153 -0.00001 -0.00001 0.00000 -0.00001 2.05152 R62 2.05222 -0.00002 0.00002 0.00000 0.00002 2.05224 R63 2.64173 0.00023 -0.00025 0.00000 -0.00025 2.64148 R64 2.64375 0.00057 0.00103 0.00000 0.00103 2.64477 R65 2.64471 -0.00009 0.00001 0.00000 0.00001 2.64472 R66 2.04967 0.00010 -0.00010 0.00000 -0.00010 2.04957 R67 2.63783 0.00019 0.00028 0.00000 0.00028 2.63812 R68 2.05276 0.00004 -0.00006 0.00000 -0.00006 2.05270 R69 2.63747 0.00002 -0.00017 0.00000 -0.00017 2.63730 R70 2.05436 0.00008 0.00017 0.00000 0.00017 2.05453 R71 2.63867 0.00006 0.00008 0.00000 0.00008 2.63874 R72 2.05428 0.00000 0.00003 0.00000 0.00003 2.05431 R73 2.05287 0.00005 0.00010 0.00000 0.00010 2.05297 A1 2.03596 -0.00008 0.00012 0.00000 -0.00014 2.03582 A2 1.75546 0.00034 0.00584 0.00000 0.00583 1.76128 A3 1.80524 0.00034 0.00269 0.00000 0.00289 1.80813 A4 1.94300 -0.00027 -0.01024 0.00000 -0.01014 1.93287 A5 2.04960 -0.00050 -0.00016 0.00000 -0.00013 2.04947 A6 1.84209 0.00035 0.00342 0.00000 0.00337 1.84546 A7 1.84157 0.00014 0.00399 0.00000 0.00398 1.84555 A8 1.87043 0.00018 0.00017 0.00000 0.00014 1.87056 A9 2.03328 -0.00030 -0.00320 0.00000 -0.00311 2.03016 A10 1.85963 -0.00007 -0.00068 0.00000 -0.00067 1.85896 A11 1.90450 0.00012 0.00478 0.00000 0.00470 1.90919 A12 1.94443 -0.00005 -0.00454 0.00000 -0.00450 1.93992 A13 1.88883 -0.00014 -0.00118 0.00000 -0.00124 1.88759 A14 1.93822 -0.00016 -0.00230 0.00000 -0.00237 1.93585 A15 1.96236 0.00055 0.00533 0.00000 0.00555 1.96791 A16 1.85299 0.00016 0.00060 0.00000 0.00063 1.85362 A17 1.89758 -0.00023 -0.00250 0.00000 -0.00257 1.89501 A18 1.91987 -0.00021 -0.00027 0.00000 -0.00033 1.91954 A19 1.93492 0.00011 -0.00494 0.00000 -0.00497 1.92995 A20 1.91473 -0.00033 0.00245 0.00000 0.00249 1.91722 A21 1.96151 0.00003 0.00590 0.00000 0.00589 1.96739 A22 1.86665 0.00005 -0.00074 0.00000 -0.00075 1.86590 A23 1.88506 -0.00014 -0.00033 0.00000 -0.00033 1.88473 A24 1.89808 0.00030 -0.00269 0.00000 -0.00268 1.89540 A25 2.04252 -0.00023 0.00157 0.00000 0.00148 2.04400 A26 1.79837 0.00076 0.00329 0.00000 0.00356 1.80193 A27 1.76071 0.00050 0.01316 0.00000 0.01327 1.77397 A28 2.01462 -0.00062 -0.03962 0.00000 -0.03959 1.97503 A29 1.97154 -0.00048 0.02079 0.00000 0.02092 1.99246 A30 1.84698 0.00032 0.00504 0.00000 0.00492 1.85190 A31 1.69296 0.00029 -0.00164 0.00000 -0.00122 1.69175 A32 1.48676 -0.00018 0.00396 0.00000 0.00398 1.49074 A33 3.02610 0.00079 -0.01489 0.00000 -0.01454 3.01156 A34 3.07447 -0.00020 0.00802 0.00000 0.00823 3.08270 A35 1.54646 -0.00095 -0.00274 0.00000 -0.00198 1.54448 A36 1.56062 0.00083 0.00074 0.00000 -0.00036 1.56026 A37 2.12902 0.00092 0.00384 0.00000 0.00384 2.13287 A38 2.06316 -0.00054 -0.00195 0.00000 -0.00195 2.06121 A39 2.08835 -0.00038 -0.00166 0.00000 -0.00166 2.08670 A40 2.09544 -0.00003 0.00052 0.00000 0.00052 2.09596 A41 2.09093 0.00030 0.00168 0.00000 0.00168 2.09261 A42 2.09671 -0.00028 -0.00219 0.00000 -0.00219 2.09452 A43 2.09632 0.00038 0.00131 0.00000 0.00130 2.09763 A44 2.08244 -0.00018 0.00055 0.00000 0.00055 2.08299 A45 2.10418 -0.00020 -0.00182 0.00000 -0.00182 2.10236 A46 2.09662 0.00003 0.00053 0.00000 0.00053 2.09715 A47 2.09023 0.00002 -0.00066 0.00000 -0.00066 2.08957 A48 2.09633 -0.00005 0.00013 0.00000 0.00013 2.09646 A49 2.09457 0.00006 0.00020 0.00000 0.00020 2.09477 A50 2.09115 -0.00014 -0.00108 0.00000 -0.00108 2.09006 A51 2.09734 0.00008 0.00090 0.00000 0.00090 2.09824 A52 2.09504 -0.00007 -0.00091 0.00000 -0.00091 2.09413 A53 2.09416 0.00000 0.00028 0.00000 0.00028 2.09444 A54 2.09397 0.00007 0.00063 0.00000 0.00063 2.09460 A55 2.10069 0.00002 0.00115 0.00000 0.00116 2.10185 A56 2.09982 -0.00031 -0.00159 0.00000 -0.00158 2.09823 A57 2.08000 0.00029 0.00003 0.00000 0.00004 2.08003 A58 2.10273 -0.00024 -0.00047 0.00000 -0.00047 2.10226 A59 2.10317 0.00005 0.00028 0.00000 0.00028 2.10345 A60 2.07725 0.00019 0.00019 0.00000 0.00019 2.07743 A61 2.09628 0.00002 0.00042 0.00000 0.00042 2.09670 A62 2.09926 -0.00025 -0.00067 0.00000 -0.00067 2.09859 A63 2.08749 0.00023 0.00022 0.00000 0.00022 2.08772 A64 2.09498 0.00002 0.00038 0.00000 0.00038 2.09536 A65 2.08910 -0.00000 -0.00017 0.00000 -0.00017 2.08893 A66 2.09911 -0.00002 -0.00020 0.00000 -0.00020 2.09890 A67 2.10211 -0.00017 -0.00046 0.00000 -0.00046 2.10165 A68 2.08068 0.00017 0.00055 0.00000 0.00055 2.08123 A69 2.10025 -0.00001 -0.00007 0.00000 -0.00007 2.10018 A70 2.09009 0.00008 0.00014 0.00000 0.00014 2.09023 A71 2.09574 -0.00002 -0.00010 0.00000 -0.00010 2.09564 A72 2.09733 -0.00006 -0.00003 0.00000 -0.00003 2.09729 A73 2.08552 0.00017 -0.00965 0.00000 -0.00961 2.07590 A74 2.11498 -0.00053 0.00557 0.00000 0.00562 2.12060 A75 2.07924 0.00032 0.00189 0.00000 0.00191 2.08115 A76 2.10268 -0.00002 -0.00045 0.00000 -0.00046 2.10222 A77 2.09960 0.00017 -0.00101 0.00000 -0.00101 2.09860 A78 2.08081 -0.00015 0.00140 0.00000 0.00141 2.08222 A79 2.09804 -0.00023 -0.00139 0.00000 -0.00140 2.09664 A80 2.08775 0.00038 0.00179 0.00000 0.00180 2.08955 A81 2.09726 -0.00015 -0.00038 0.00000 -0.00038 2.09688 A82 2.09520 -0.00008 -0.00074 0.00000 -0.00074 2.09446 A83 2.09057 -0.00001 0.00041 0.00000 0.00041 2.09098 A84 2.09740 0.00009 0.00033 0.00000 0.00033 2.09773 A85 2.10053 0.00002 0.00020 0.00000 0.00020 2.10073 A86 2.08615 -0.00002 0.00023 0.00000 0.00023 2.08638 A87 2.09646 0.00001 -0.00043 0.00000 -0.00043 2.09603 A88 2.09034 -0.00000 0.00044 0.00000 0.00045 2.09079 A89 2.09536 0.00004 0.00001 0.00000 0.00001 2.09536 A90 2.09744 -0.00004 -0.00046 0.00000 -0.00046 2.09698 A91 2.11214 0.00132 0.00262 0.00000 0.00263 2.11476 A92 2.08528 -0.00138 -0.00155 0.00000 -0.00153 2.08375 A93 2.08471 0.00006 -0.00059 0.00000 -0.00058 2.08413 A94 2.09987 -0.00015 0.00044 0.00000 0.00044 2.10031 A95 2.09226 0.00026 0.00240 0.00000 0.00240 2.09466 A96 2.09078 -0.00011 -0.00277 0.00000 -0.00277 2.08801 A97 2.09629 0.00015 -0.00000 0.00000 -0.00001 2.09628 A98 2.08504 -0.00051 -0.00172 0.00000 -0.00171 2.08332 A99 2.10146 0.00035 0.00156 0.00000 0.00157 2.10303 A100 2.09400 -0.00011 -0.00036 0.00000 -0.00036 2.09364 A101 2.09254 0.00003 -0.00026 0.00000 -0.00026 2.09227 A102 2.09664 0.00007 0.00062 0.00000 0.00062 2.09727 A103 2.09702 0.00004 0.00065 0.00000 0.00065 2.09767 A104 2.08812 -0.00001 -0.00066 0.00000 -0.00066 2.08746 A105 2.09797 -0.00003 0.00001 0.00000 0.00001 2.09798 A106 2.09443 -0.00000 -0.00017 0.00000 -0.00017 2.09426 A107 2.09308 0.00001 -0.00005 0.00000 -0.00005 2.09303 A108 2.09566 -0.00001 0.00021 0.00000 0.00021 2.09587 A109 2.14616 0.00010 0.00550 0.00000 0.00550 2.15166 A110 2.06398 -0.00017 -0.00588 0.00000 -0.00588 2.05810 A111 2.07296 0.00006 0.00039 0.00000 0.00039 2.07335 A112 2.10527 -0.00017 -0.00069 0.00000 -0.00069 2.10457 A113 2.09839 0.00025 0.00101 0.00000 0.00101 2.09941 A114 2.07939 -0.00008 -0.00026 0.00000 -0.00026 2.07913 A115 2.10735 -0.00007 -0.00000 0.00000 -0.00000 2.10735 A116 2.09084 0.00045 0.00217 0.00000 0.00217 2.09301 A117 2.08491 -0.00038 -0.00215 0.00000 -0.00215 2.08276 A118 2.09824 0.00015 0.00052 0.00000 0.00052 2.09877 A119 2.08876 -0.00010 -0.00019 0.00000 -0.00019 2.08857 A120 2.09618 -0.00005 -0.00033 0.00000 -0.00033 2.09585 A121 2.09847 -0.00015 -0.00063 0.00000 -0.00063 2.09784 A122 2.08932 0.00007 0.00052 0.00000 0.00052 2.08984 A123 2.09535 0.00008 0.00012 0.00000 0.00012 2.09547 A124 2.08390 0.00018 0.00039 0.00000 0.00039 2.08428 A125 2.09943 -0.00006 -0.00001 0.00000 -0.00001 2.09942 A126 2.09985 -0.00012 -0.00039 0.00000 -0.00039 2.09946 D1 1.60599 0.00022 0.00502 0.00000 0.00503 1.61102 D2 -2.70018 0.00028 0.00614 0.00000 0.00615 -2.69403 D3 -0.50958 0.00015 -0.00209 0.00000 -0.00202 -0.51160 D4 -0.49731 0.00035 0.01352 0.00000 0.01355 -0.48377 D5 1.47971 0.00041 0.01464 0.00000 0.01466 1.49437 D6 -2.61287 0.00028 0.00641 0.00000 0.00649 -2.60638 D7 -2.39901 -0.00022 0.00722 0.00000 0.00726 -2.39175 D8 -0.42199 -0.00016 0.00834 0.00000 0.00838 -0.41361 D9 1.76861 -0.00029 0.00011 0.00000 0.00021 1.76882 D10 -0.09988 0.00015 -0.01086 0.00000 -0.01082 -0.11071 D11 2.98618 -0.00002 0.00183 0.00000 0.00211 2.98829 D12 -2.67842 -0.00003 0.18569 0.00000 0.18585 -2.49256 D13 1.90049 0.00034 -0.01067 0.00000 -0.01075 1.88974 D14 -1.29664 0.00017 0.00202 0.00000 0.00219 -1.29445 D15 -0.67805 0.00016 0.18588 0.00000 0.18593 -0.49212 D16 -2.25709 0.00020 -0.01478 0.00000 -0.01483 -2.27192 D17 0.82897 0.00003 -0.00209 0.00000 -0.00189 0.82707 D18 1.44756 0.00002 0.18177 0.00000 0.18185 1.62941 D19 -1.31525 -0.00023 -0.01669 0.00000 -0.01683 -1.33208 D20 1.74785 -0.00022 -0.01318 0.00000 -0.01333 1.73453 D21 2.79938 -0.00021 -0.01526 0.00000 -0.01515 2.78423 D22 -0.42070 -0.00020 -0.01176 0.00000 -0.01165 -0.43235 D23 0.55736 0.00034 -0.01073 0.00000 -0.01069 0.54667 D24 -2.66272 0.00036 -0.00723 0.00000 -0.00719 -2.66991 D25 -0.59520 0.00033 0.01226 0.00000 0.01232 -0.58288 D26 2.62564 0.00043 0.01785 0.00000 0.01791 2.64355 D27 1.67477 0.00014 0.01467 0.00000 0.01459 1.68936 D28 -1.38757 0.00025 0.02026 0.00000 0.02018 -1.36739 D29 -2.43148 -0.00027 0.00382 0.00000 0.00385 -2.42764 D30 0.78936 -0.00017 0.00941 0.00000 0.00944 0.79879 D31 -2.80448 -0.00005 0.00423 0.00000 0.00423 -2.80025 D32 -0.77714 -0.00002 0.00298 0.00000 0.00295 -0.77420 D33 1.38252 -0.00001 0.00483 0.00000 0.00483 1.38735 D34 1.39679 -0.00012 -0.00248 0.00000 -0.00246 1.39434 D35 -2.85905 -0.00010 -0.00373 0.00000 -0.00374 -2.86279 D36 -0.69939 -0.00009 -0.00188 0.00000 -0.00186 -0.70125 D37 -0.65167 -0.00008 -0.00190 0.00000 -0.00186 -0.65353 D38 1.37567 -0.00006 -0.00314 0.00000 -0.00314 1.37252 D39 -2.74786 -0.00005 -0.00129 0.00000 -0.00126 -2.74912 D40 2.78357 0.00001 0.01617 0.00000 0.01617 2.79974 D41 0.72583 0.00009 0.01856 0.00000 0.01856 0.74440 D42 -1.38811 -0.00008 0.01629 0.00000 0.01628 -1.37183 D43 0.69246 -0.00001 0.01598 0.00000 0.01597 0.70843 D44 -1.36528 0.00007 0.01838 0.00000 0.01836 -1.34691 D45 2.80397 -0.00010 0.01611 0.00000 0.01608 2.82004 D46 -1.32978 0.00004 0.01683 0.00000 0.01686 -1.31292 D47 2.89567 0.00012 0.01923 0.00000 0.01925 2.91492 D48 0.78173 -0.00005 0.01696 0.00000 0.01696 0.79869 D49 0.57705 -0.00026 -0.03582 0.00000 -0.03579 0.54126 D50 2.80762 -0.00061 -0.08375 0.00000 -0.08365 2.72397 D51 -1.56895 0.00011 -0.07317 0.00000 -0.07312 -1.64207 D52 2.71694 -0.00020 -0.03845 0.00000 -0.03847 2.67847 D53 -1.33568 -0.00055 -0.08638 0.00000 -0.08633 -1.42200 D54 0.57094 0.00017 -0.07580 0.00000 -0.07580 0.49514 D55 -1.54641 -0.00006 -0.04091 0.00000 -0.04092 -1.58734 D56 0.68415 -0.00041 -0.08884 0.00000 -0.08878 0.59537 D57 2.59077 0.00031 -0.07826 0.00000 -0.07826 2.51252 D58 0.06440 -0.00004 0.02872 0.00000 0.02861 0.09302 D59 -2.10762 0.00006 -0.13552 0.00000 -0.13545 -2.24307 D60 -3.13876 0.00040 0.00038 0.00000 0.00072 -3.13803 D61 -2.05675 -0.00036 0.05667 0.00000 0.05658 -2.00017 D62 2.05441 -0.00027 -0.10756 0.00000 -0.10748 1.94693 D63 1.02327 0.00007 0.02833 0.00000 0.02869 1.05196 D64 2.09780 0.00008 0.06475 0.00000 0.06453 2.16233 D65 -0.07422 0.00018 -0.09949 0.00000 -0.09953 -0.17375 D66 -1.10536 0.00052 0.03640 0.00000 0.03664 -1.06872 D67 -0.87286 0.00006 -0.05616 0.00000 -0.05604 -0.92891 D68 2.35863 0.00058 -0.03236 0.00000 -0.03222 2.32641 D69 1.37511 -0.00005 -0.07716 0.00000 -0.07727 1.29784 D70 -1.67658 0.00047 -0.05335 0.00000 -0.05345 -1.73003 D71 -2.71398 -0.00085 -0.07337 0.00000 -0.07339 -2.78737 D72 0.51752 -0.00033 -0.04956 0.00000 -0.04957 0.46795 D73 -1.05416 0.00005 0.06090 0.00000 0.06071 -0.99344 D74 2.03787 0.00018 0.07498 0.00000 0.07479 2.11265 D75 3.03459 0.00025 0.03771 0.00000 0.03786 3.07245 D76 -0.15657 0.00039 0.05178 0.00000 0.05193 -0.10464 D77 0.81430 0.00113 0.07079 0.00000 0.07083 0.88513 D78 -2.37687 0.00127 0.08486 0.00000 0.08490 -2.29196 D79 1.43677 0.00014 -0.00696 0.00000 -0.00674 1.43003 D80 -1.69047 0.00014 -0.00770 0.00000 -0.00749 -1.69796 D81 -2.66868 0.00007 0.15587 0.00000 0.15588 -2.51280 D82 0.48727 0.00007 0.15512 0.00000 0.15513 0.64240 D83 -1.63794 -0.00032 0.01998 0.00000 0.01975 -1.61819 D84 1.51800 -0.00032 0.01924 0.00000 0.01901 1.53700 D85 3.06555 0.00007 0.00452 0.00000 0.00452 3.07006 D86 -0.09126 0.00006 0.00507 0.00000 0.00507 -0.08619 D87 0.00354 0.00006 0.00097 0.00000 0.00097 0.00452 D88 3.12993 0.00005 0.00152 0.00000 0.00152 3.13145 D89 -3.06203 -0.00014 -0.00412 0.00000 -0.00412 -3.06616 D90 0.10303 -0.00025 -0.00601 0.00000 -0.00601 0.09702 D91 0.00295 -0.00007 -0.00046 0.00000 -0.00046 0.00250 D92 -3.11517 -0.00017 -0.00234 0.00000 -0.00234 -3.11751 D93 -0.00564 -0.00004 -0.00112 0.00000 -0.00112 -0.00675 D94 3.13195 0.00002 0.00027 0.00000 0.00027 3.13222 D95 -3.13197 -0.00004 -0.00170 0.00000 -0.00170 -3.13367 D96 0.00562 0.00003 -0.00031 0.00000 -0.00031 0.00530 D97 -0.00737 0.00005 0.00008 0.00000 0.00008 -0.00728 D98 -3.13192 -0.00004 -0.00107 0.00000 -0.00107 -3.13299 D99 3.11046 0.00016 0.00202 0.00000 0.00202 3.11248 D100 -0.01409 0.00007 0.00087 0.00000 0.00087 -0.01322 D101 0.00122 0.00002 0.00074 0.00000 0.00074 0.00196 D102 3.13583 0.00007 0.00140 0.00000 0.00140 3.13723 D103 -3.13635 -0.00004 -0.00065 0.00000 -0.00065 -3.13700 D104 -0.00174 0.00001 0.00002 0.00000 0.00002 -0.00173 D105 0.00529 -0.00003 -0.00023 0.00000 -0.00023 0.00506 D106 -3.12932 -0.00007 -0.00089 0.00000 -0.00089 -3.13021 D107 3.12978 0.00006 0.00091 0.00000 0.00091 3.13069 D108 -0.00483 0.00002 0.00025 0.00000 0.00025 -0.00459 D109 -3.07774 0.00010 0.00708 0.00000 0.00708 -3.07066 D110 0.05496 0.00011 0.00635 0.00000 0.00635 0.06131 D111 -0.01450 -0.00003 0.00147 0.00000 0.00147 -0.01303 D112 3.11820 -0.00002 0.00074 0.00000 0.00074 3.11894 D113 3.08456 -0.00008 -0.00749 0.00000 -0.00749 3.07706 D114 -0.03818 -0.00006 -0.00597 0.00000 -0.00597 -0.04415 D115 0.02128 0.00003 -0.00203 0.00000 -0.00203 0.01925 D116 -3.10146 0.00006 -0.00050 0.00000 -0.00050 -3.10196 D117 -0.00013 0.00001 -0.00004 0.00000 -0.00004 -0.00017 D118 3.14012 0.00004 0.00047 0.00000 0.00047 3.14058 D119 -3.13296 -0.00000 0.00068 0.00000 0.00068 -3.13228 D120 0.00729 0.00003 0.00118 0.00000 0.00118 0.00847 D121 -0.01356 -0.00000 0.00117 0.00000 0.00117 -0.01239 D122 -3.13714 0.00000 0.00033 0.00000 0.00033 -3.13681 D123 3.10931 -0.00004 -0.00035 0.00000 -0.00035 3.10896 D124 -0.01427 -0.00003 -0.00119 0.00000 -0.00119 -0.01546 D125 0.00809 0.00001 -0.00084 0.00000 -0.00084 0.00725 D126 -3.14110 -0.00001 -0.00059 0.00000 -0.00059 3.14149 D127 -3.13215 -0.00002 -0.00135 0.00000 -0.00135 -3.13350 D128 0.00184 -0.00004 -0.00110 0.00000 -0.00110 0.00075 D129 -0.00125 -0.00001 0.00027 0.00000 0.00027 -0.00097 D130 -3.13523 0.00000 0.00002 0.00000 0.00002 -3.13521 D131 3.12213 -0.00002 0.00113 0.00000 0.00113 3.12326 D132 -0.01186 0.00000 0.00088 0.00000 0.00088 -0.01098 D133 -3.08001 0.00041 0.02107 0.00000 0.02110 -3.05891 D134 0.04708 0.00026 0.01699 0.00000 0.01701 0.06409 D135 -0.02647 -0.00014 -0.00196 0.00000 -0.00196 -0.02843 D136 3.10062 -0.00030 -0.00604 0.00000 -0.00605 3.09456 D137 3.07844 -0.00037 -0.02299 0.00000 -0.02295 3.05550 D138 -0.04569 -0.00040 -0.02452 0.00000 -0.02448 -0.07018 D139 0.02644 0.00015 0.00153 0.00000 0.00153 0.02796 D140 -3.09770 0.00013 -0.00000 0.00000 -0.00001 -3.09771 D141 0.00971 0.00001 0.00089 0.00000 0.00089 0.01060 D142 -3.13767 0.00002 0.00030 0.00000 0.00030 -3.13737 D143 -3.11753 0.00016 0.00495 0.00000 0.00497 -3.11257 D144 0.01827 0.00017 0.00437 0.00000 0.00438 0.02265 D145 -0.00976 -0.00004 -0.00007 0.00000 -0.00006 -0.00982 D146 -3.14147 -0.00004 -0.00031 0.00000 -0.00031 3.14140 D147 3.11428 -0.00001 0.00149 0.00000 0.00151 3.11579 D148 -0.01743 -0.00001 0.00125 0.00000 0.00126 -0.01617 D149 0.00731 0.00010 0.00056 0.00000 0.00056 0.00787 D150 3.13849 0.00004 -0.00011 0.00000 -0.00011 3.13839 D151 -3.12847 0.00010 0.00115 0.00000 0.00115 -3.12732 D152 0.00271 0.00003 0.00048 0.00000 0.00048 0.00320 D153 -0.00729 -0.00009 -0.00098 0.00000 -0.00098 -0.00827 D154 -3.13846 -0.00003 -0.00031 0.00000 -0.00031 -3.13878 D155 3.12436 -0.00009 -0.00073 0.00000 -0.00072 3.12364 D156 -0.00681 -0.00002 -0.00006 0.00000 -0.00006 -0.00687 D157 3.09348 -0.00007 0.00955 0.00000 0.00954 3.10302 D158 -0.07290 0.00014 0.01289 0.00000 0.01288 -0.06002 D159 0.00144 -0.00017 -0.00451 0.00000 -0.00451 -0.00307 D160 3.11825 0.00004 -0.00117 0.00000 -0.00117 3.11708 D161 -3.08676 -0.00001 -0.00926 0.00000 -0.00927 -3.09603 D162 0.08503 0.00013 -0.00402 0.00000 -0.00402 0.08101 D163 0.00605 0.00016 0.00465 0.00000 0.00465 0.01070 D164 -3.10534 0.00031 0.00989 0.00000 0.00989 -3.09545 D165 -0.00724 0.00007 0.00113 0.00000 0.00113 -0.00611 D166 3.13182 0.00007 0.00116 0.00000 0.00116 3.13298 D167 -3.12407 -0.00015 -0.00227 0.00000 -0.00227 -3.12634 D168 0.01499 -0.00014 -0.00223 0.00000 -0.00224 0.01276 D169 -0.00775 -0.00005 -0.00143 0.00000 -0.00143 -0.00918 D170 -3.13605 -0.00000 -0.00213 0.00000 -0.00213 -3.13819 D171 3.10335 -0.00021 -0.00679 0.00000 -0.00679 3.09656 D172 -0.02495 -0.00016 -0.00750 0.00000 -0.00750 -0.03245 D173 0.00556 0.00004 0.00213 0.00000 0.00213 0.00769 D174 -3.14046 -0.00006 0.00015 0.00000 0.00015 -3.14031 D175 -3.13350 0.00004 0.00210 0.00000 0.00210 -3.13140 D176 0.00367 -0.00006 0.00011 0.00000 0.00011 0.00378 D177 0.00193 -0.00005 -0.00198 0.00000 -0.00198 -0.00005 D178 -3.13523 0.00005 0.00000 0.00000 0.00000 -3.13522 D179 3.13016 -0.00010 -0.00128 0.00000 -0.00128 3.12888 D180 -0.00700 0.00000 0.00071 0.00000 0.00071 -0.00629 D181 -3.11020 0.00003 0.00056 0.00000 0.00057 -3.10964 D182 0.01380 0.00007 0.00503 0.00000 0.00503 0.01883 D183 0.01697 0.00003 0.00127 0.00000 0.00127 0.01824 D184 3.14098 0.00007 0.00573 0.00000 0.00573 -3.13648 D185 3.11746 -0.00003 -0.00168 0.00000 -0.00168 3.11578 D186 -0.01020 -0.00003 -0.00263 0.00000 -0.00263 -0.01284 D187 -0.01040 -0.00003 -0.00243 0.00000 -0.00243 -0.01284 D188 -3.13806 -0.00003 -0.00339 0.00000 -0.00339 -3.14145 D189 -0.00728 -0.00002 0.00063 0.00000 0.00063 -0.00666 D190 3.13157 0.00006 0.00320 0.00000 0.00320 3.13476 D191 -3.13148 -0.00007 -0.00380 0.00000 -0.00380 -3.13528 D192 0.00737 0.00001 -0.00123 0.00000 -0.00123 0.00614 D193 -0.00593 0.00003 0.00170 0.00000 0.00170 -0.00423 D194 -3.13764 -0.00001 0.00082 0.00000 0.00082 -3.13681 D195 3.12178 0.00003 0.00268 0.00000 0.00269 3.12446 D196 -0.00993 -0.00000 0.00181 0.00000 0.00181 -0.00812 D197 -0.00920 0.00001 -0.00138 0.00000 -0.00138 -0.01058 D198 3.13725 0.00006 0.00058 0.00000 0.00058 3.13783 D199 3.13515 -0.00006 -0.00396 0.00000 -0.00396 3.13119 D200 -0.00159 -0.00002 -0.00200 0.00000 -0.00200 -0.00359 D201 0.01574 -0.00002 0.00022 0.00000 0.00022 0.01596 D202 -3.13070 -0.00007 -0.00173 0.00000 -0.00173 -3.13244 D203 -3.13577 0.00002 0.00111 0.00000 0.00111 -3.13466 D204 0.00097 -0.00003 -0.00085 0.00000 -0.00085 0.00012 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.598088 0.001800 NO RMS Displacement 0.100719 0.001200 NO Predicted change in Energy=-2.786437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487837 -0.219467 -1.122847 2 6 0 -0.819419 -0.405637 -2.855120 3 1 0 -0.635039 -1.476195 -2.988804 4 1 0 -1.627490 -0.141035 -3.543342 5 6 0 0.463677 0.377655 -3.178651 6 1 0 0.543594 0.467021 -4.267985 7 1 0 0.405347 1.402239 -2.790869 8 6 0 1.730661 -0.312612 -2.649843 9 1 0 2.616497 0.057654 -3.172432 10 1 0 1.674900 -1.388330 -2.840999 11 15 0 1.986833 -0.045813 -0.821983 12 46 0 0.036588 0.202225 0.522616 13 6 0 -2.271270 -1.852957 -0.876687 14 6 0 -3.499962 -2.186543 -1.459051 15 6 0 -1.563244 -2.822777 -0.151102 16 6 0 -4.016815 -3.473960 -1.312519 17 1 0 -4.056637 -1.438196 -2.013363 18 6 0 -2.078964 -4.110598 -0.013916 19 1 0 -0.620244 -2.553723 0.318788 20 6 0 -3.307771 -4.436434 -0.592026 21 1 0 -4.974487 -3.723741 -1.759318 22 1 0 -1.529031 -4.853310 0.555842 23 1 0 -3.714332 -5.436547 -0.476116 24 6 0 -2.864101 0.965637 -1.318597 25 6 0 -2.791401 1.986298 -2.277296 26 6 0 -3.960080 0.926336 -0.442853 27 6 0 -3.803040 2.941870 -2.370489 28 1 0 -1.943425 2.049721 -2.951477 29 6 0 -4.971335 1.878732 -0.545127 30 1 0 -4.015446 0.167262 0.328240 31 6 0 -4.897468 2.887240 -1.507048 32 1 0 -3.733662 3.727401 -3.116876 33 1 0 -5.810086 1.837477 0.142442 34 1 0 -5.685134 3.631074 -1.579307 35 6 0 3.020826 -1.469610 -0.332164 36 6 0 2.588545 -2.765563 -0.654013 37 6 0 4.157672 -1.307002 0.468772 38 6 0 3.300816 -3.877744 -0.210935 39 1 0 1.683521 -2.911508 -1.237907 40 6 0 4.868021 -2.422954 0.910944 41 1 0 4.474633 -0.311477 0.755842 42 6 0 4.446258 -3.707882 0.569601 43 1 0 2.959125 -4.875632 -0.469402 44 1 0 5.748302 -2.285805 1.531443 45 1 0 5.000360 -4.574215 0.917889 46 6 0 3.092444 1.411061 -0.813061 47 6 0 4.322691 1.393437 -1.488380 48 6 0 2.685121 2.579087 -0.155998 49 6 0 5.130474 2.528040 -1.508712 50 1 0 4.658685 0.486018 -1.981858 51 6 0 3.492653 3.717207 -0.185940 52 1 0 1.755584 2.578756 0.401347 53 6 0 4.713041 3.693575 -0.860404 54 1 0 6.084597 2.503617 -2.026731 55 1 0 3.170434 4.617077 0.328816 56 1 0 5.342737 4.578211 -0.877625 57 6 0 -1.588978 0.515845 1.721495 58 6 0 -2.300989 -0.519064 2.334583 59 6 0 -2.012294 1.835032 1.919742 60 6 0 -3.429718 -0.242314 3.114362 61 1 0 -1.991345 -1.549918 2.201197 62 6 0 -3.134047 2.114560 2.702326 63 1 0 -1.472518 2.653375 1.451891 64 6 0 -3.853422 1.075032 3.295379 65 1 0 -3.976122 -1.059269 3.579173 66 1 0 -3.451055 3.145006 2.841821 67 1 0 -4.731558 1.290289 3.897688 68 35 0 1.531137 0.473873 2.523156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138250 0.0697938 0.0634985 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5584.7903737322 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5584.5690759807 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25010 LenP2D= 76236. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999953 0.004203 -0.000521 0.008758 Ang= 1.11 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36235569 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25010 LenP2D= 76236. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000256199 0.000075369 0.000032895 2 6 -0.000257698 0.000199111 -0.000096640 3 1 -0.000030213 0.000030061 0.000057164 4 1 0.000009277 0.000020317 -0.000057971 5 6 0.000179289 -0.000436975 0.000151483 6 1 -0.000065598 -0.000069353 0.000100698 7 1 -0.000018874 0.000018789 -0.000038597 8 6 0.000039048 0.000171656 -0.000148632 9 1 -0.000074772 0.000088568 -0.000118261 10 1 0.000096480 0.000113624 0.000086923 11 15 -0.000449888 -0.000264485 -0.000079072 12 46 0.000478852 0.000664521 0.000149077 13 6 -0.000553460 -0.000238434 -0.000327134 14 6 0.000301787 -0.000067288 0.000264227 15 6 -0.000033643 0.000126486 -0.000148654 16 6 0.000143116 0.000245777 -0.000075696 17 1 0.000115439 0.000041522 0.000006735 18 6 0.000253147 -0.000076551 0.000019249 19 1 0.000054491 0.000042486 0.000147337 20 6 -0.000307302 -0.000160405 -0.000079566 21 1 -0.000030376 -0.000044796 0.000025030 22 1 -0.000033254 0.000005866 -0.000015011 23 1 0.000012399 0.000004506 0.000033239 24 6 -0.000008810 -0.000062491 -0.000062531 25 6 -0.000149636 0.000023602 0.000015863 26 6 -0.000057398 0.000111070 -0.000166668 27 6 -0.000050751 0.000033745 -0.000047249 28 1 -0.000009402 -0.000007998 -0.000016379 29 6 0.000069565 -0.000049711 0.000085186 30 1 -0.000081909 -0.000129761 0.000098167 31 6 0.000013373 -0.000004345 0.000039091 32 1 0.000029632 -0.000004316 0.000021737 33 1 -0.000010176 0.000022414 -0.000031567 34 1 -0.000002681 -0.000002568 -0.000030659 35 6 0.000276072 -0.000015730 0.000428504 36 6 -0.000108222 0.000161949 -0.000215002 37 6 0.000186889 0.000155617 -0.000318436 38 6 0.000033565 -0.000072722 -0.000045120 39 1 -0.000063348 -0.000197704 0.000044675 40 6 0.000039539 0.000051428 -0.000042964 41 1 -0.000095372 -0.000081053 0.000109327 42 6 0.000026341 -0.000034712 0.000066409 43 1 -0.000001353 0.000017479 0.000023257 44 1 0.000011140 -0.000005085 -0.000032176 45 1 -0.000017408 0.000007338 0.000004298 46 6 0.000323020 0.000040428 -0.000477122 47 6 -0.000134147 -0.000018743 0.000040264 48 6 -0.000174927 -0.000211179 0.000212650 49 6 0.000000589 0.000063126 0.000050174 50 1 0.000054930 -0.000012552 0.000116901 51 6 -0.000010064 0.000030513 0.000027580 52 1 0.000103675 -0.000087798 -0.000009181 53 6 0.000072406 -0.000001257 0.000009773 54 1 0.000009602 -0.000009255 -0.000014292 55 1 -0.000011268 0.000001201 0.000011803 56 1 -0.000007709 -0.000034287 -0.000018760 57 6 -0.000285943 -0.000237466 -0.000024473 58 6 -0.000054891 -0.000210948 -0.000086666 59 6 -0.000191771 -0.000004514 0.000108680 60 6 -0.000009282 0.000063581 0.000093792 61 1 0.000011855 -0.000093029 0.000190144 62 6 0.000175898 0.000068361 -0.000143656 63 1 0.000031572 0.000118960 -0.000086668 64 6 0.000006573 -0.000019527 0.000015713 65 1 0.000014933 -0.000026955 0.000029533 66 1 -0.000036571 -0.000006501 0.000005563 67 1 -0.000003340 -0.000025495 -0.000043752 68 35 0.000000764 0.000206522 0.000175417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664521 RMS 0.000144704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575500 RMS 0.000097830 Search for a local minimum. Step number 77 out of a maximum of 408 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 67 68 69 70 71 72 73 74 76 77 DE= -3.44D-04 DEPred=-2.79D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 1.2528D-01 1.6551D+00 Trust test= 1.23D+00 RLast= 5.52D-01 DXMaxT set to 1.25D-01 ITU= 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 ITU= -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00051 0.00178 0.00242 0.00310 Eigenvalues --- 0.00568 0.00683 0.00816 0.01101 0.01272 Eigenvalues --- 0.01406 0.01587 0.01625 0.01671 0.01755 Eigenvalues --- 0.01896 0.01970 0.02005 0.02046 0.02065 Eigenvalues --- 0.02068 0.02072 0.02083 0.02089 0.02099 Eigenvalues --- 0.02104 0.02116 0.02119 0.02124 0.02130 Eigenvalues --- 0.02133 0.02134 0.02136 0.02141 0.02142 Eigenvalues --- 0.02143 0.02145 0.02147 0.02149 0.02153 Eigenvalues --- 0.02155 0.02160 0.02168 0.02175 0.02182 Eigenvalues --- 0.02184 0.02186 0.02193 0.02213 0.02255 Eigenvalues --- 0.02281 0.02350 0.02380 0.02441 0.02499 Eigenvalues --- 0.02922 0.03159 0.03536 0.04082 0.04408 Eigenvalues --- 0.04612 0.04785 0.05233 0.05740 0.06178 Eigenvalues --- 0.07019 0.07946 0.08167 0.08330 0.08612 Eigenvalues --- 0.08907 0.09212 0.09315 0.10504 0.10998 Eigenvalues --- 0.11527 0.12448 0.13497 0.14421 0.14720 Eigenvalues --- 0.15525 0.15793 0.15896 0.15955 0.15962 Eigenvalues --- 0.15975 0.15986 0.15990 0.15996 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16016 0.16054 0.16058 0.16063 0.16097 Eigenvalues --- 0.16123 0.16151 0.16425 0.16580 0.16801 Eigenvalues --- 0.17049 0.17407 0.18203 0.20363 0.21311 Eigenvalues --- 0.21597 0.21911 0.21944 0.21987 0.22009 Eigenvalues --- 0.22028 0.22039 0.22048 0.22063 0.22129 Eigenvalues --- 0.22228 0.22631 0.22953 0.23344 0.23548 Eigenvalues --- 0.23603 0.23736 0.23962 0.24499 0.24904 Eigenvalues --- 0.25920 0.26937 0.27245 0.27806 0.29000 Eigenvalues --- 0.33568 0.33942 0.34099 0.34135 0.34230 Eigenvalues --- 0.34438 0.34563 0.34773 0.35003 0.35041 Eigenvalues --- 0.35070 0.35096 0.35116 0.35141 0.35187 Eigenvalues --- 0.35241 0.35266 0.35268 0.35270 0.35283 Eigenvalues --- 0.35362 0.35459 0.35472 0.35492 0.35512 Eigenvalues --- 0.35615 0.35907 0.35986 0.36250 0.36439 Eigenvalues --- 0.36656 0.38975 0.40848 0.41373 0.41534 Eigenvalues --- 0.41816 0.41886 0.41948 0.42011 0.42345 Eigenvalues --- 0.42524 0.43334 0.44103 0.44942 0.45231 Eigenvalues --- 0.45293 0.45461 0.45557 0.45727 0.45752 Eigenvalues --- 0.46008 0.46120 0.46233 0.46259 0.46319 Eigenvalues --- 0.46422 0.46501 0.46665 0.46735 0.46787 Eigenvalues --- 0.47113 0.51168 1.62902 Eigenvalue 1 is 6.13D-05 Eigenvector: D81 D82 D59 D65 D62 1 0.46420 0.44249 -0.35705 -0.33276 -0.33064 D57 D54 D56 D53 D51 1 -0.13534 -0.13388 -0.13327 -0.13182 -0.12980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.46293752D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00098 0.00000 0.00000 0.63525 0.00000 En-DIIS coefs: 0.00000 0.00000 0.22004 0.14373 0.00000 Iteration 1 RMS(Cart)= 0.01187190 RMS(Int)= 0.00007594 Iteration 2 RMS(Cart)= 0.00007466 RMS(Int)= 0.00005595 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52636 0.00010 -0.00064 0.00000 -0.00061 3.52575 R2 4.31307 -0.00029 0.00156 0.00000 0.00146 4.31453 R3 3.45497 -0.00001 0.00016 0.00000 0.00016 3.45513 R4 3.45199 -0.00019 -0.00101 0.00000 -0.00101 3.45099 R5 2.06833 0.00002 0.00005 0.00000 0.00005 2.06838 R6 2.06719 -0.00000 0.00002 0.00000 0.00002 2.06721 R7 2.90585 -0.00021 -0.00044 0.00000 -0.00038 2.90547 R8 2.07097 0.00003 0.00002 0.00000 0.00002 2.07100 R9 2.07315 0.00004 0.00002 0.00000 0.00002 2.07317 R10 2.90389 -0.00021 -0.00096 0.00000 -0.00080 2.90309 R11 2.06569 0.00008 -0.00003 0.00000 -0.00003 2.06566 R12 2.06735 0.00000 0.00031 0.00000 0.00031 2.06765 R13 3.52416 -0.00003 0.00010 0.00000 0.00013 3.52430 R14 4.50093 -0.00029 0.00062 0.00000 0.00052 4.50145 R15 3.45167 -0.00012 -0.00139 0.00000 -0.00139 3.45028 R16 3.45615 -0.00027 -0.00050 0.00000 -0.00050 3.45566 R17 3.86269 -0.00023 0.00036 0.00000 0.00036 3.86305 R18 4.74680 -0.00021 0.00031 0.00000 0.00031 4.74711 R19 2.64569 0.00047 0.00025 0.00000 0.00025 2.64594 R20 2.65123 -0.00012 -0.00008 0.00000 -0.00008 2.65115 R21 2.63619 -0.00005 0.00007 0.00000 0.00007 2.63625 R22 2.05031 0.00009 0.00010 0.00000 0.00010 2.05041 R23 2.63430 0.00004 -0.00019 0.00000 -0.00019 2.63411 R24 2.05488 -0.00012 -0.00039 0.00000 -0.00039 2.05449 R25 2.63765 0.00020 0.00004 0.00000 0.00004 2.63769 R26 2.05203 -0.00002 -0.00002 0.00000 -0.00002 2.05202 R27 2.63909 -0.00019 -0.00007 0.00000 -0.00007 2.63902 R28 2.05161 0.00001 0.00002 0.00000 0.00002 2.05163 R29 2.05186 0.00002 0.00001 0.00000 0.00001 2.05187 R30 2.64976 0.00001 0.00010 0.00000 0.00010 2.64986 R31 2.65212 -0.00010 0.00020 0.00000 0.00020 2.65232 R32 2.63562 0.00002 0.00001 0.00000 0.00001 2.63563 R33 2.05068 -0.00000 -0.00005 0.00000 -0.00005 2.05063 R34 2.63219 -0.00000 -0.00004 0.00000 -0.00004 2.63215 R35 2.04741 0.00010 -0.00005 0.00000 -0.00005 2.04735 R36 2.63635 0.00006 0.00003 0.00000 0.00004 2.63638 R37 2.05187 -0.00000 -0.00000 0.00000 -0.00000 2.05187 R38 2.63739 0.00005 0.00003 0.00000 0.00003 2.63742 R39 2.05099 -0.00000 -0.00001 0.00000 -0.00001 2.05098 R40 2.05184 0.00001 -0.00000 0.00000 -0.00000 2.05183 R41 2.65232 -0.00009 -0.00018 0.00000 -0.00018 2.65214 R42 2.64586 0.00000 -0.00025 0.00000 -0.00025 2.64561 R43 2.63249 0.00003 -0.00012 0.00000 -0.00012 2.63236 R44 2.05390 -0.00009 -0.00005 0.00000 -0.00005 2.05385 R45 2.63579 -0.00005 0.00004 0.00000 0.00004 2.63583 R46 2.04749 -0.00009 0.00011 0.00000 0.00011 2.04760 R47 2.63894 -0.00005 0.00012 0.00000 0.00012 2.63907 R48 2.05219 0.00001 0.00001 0.00000 0.00001 2.05221 R49 2.63577 0.00002 0.00001 0.00000 0.00001 2.63579 R50 2.05166 0.00001 0.00002 0.00000 0.00002 2.05168 R51 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R52 2.65227 0.00009 0.00041 0.00000 0.00041 2.65269 R53 2.64692 -0.00036 -0.00029 0.00000 -0.00029 2.64663 R54 2.63225 -0.00003 0.00005 0.00000 0.00005 2.63230 R55 2.05261 0.00010 0.00016 0.00000 0.00016 2.05277 R56 2.63772 -0.00001 -0.00003 0.00000 -0.00003 2.63769 R57 2.04813 0.00012 -0.00022 0.00000 -0.00022 2.04791 R58 2.64090 0.00002 0.00002 0.00000 0.00002 2.64092 R59 2.05215 -0.00002 -0.00003 0.00000 -0.00003 2.05212 R60 2.63534 -0.00001 -0.00015 0.00000 -0.00015 2.63520 R61 2.05152 -0.00001 0.00001 0.00000 0.00001 2.05153 R62 2.05224 -0.00001 0.00000 0.00000 0.00000 2.05224 R63 2.64148 0.00016 0.00013 0.00000 0.00013 2.64161 R64 2.64477 0.00012 0.00042 0.00000 0.00042 2.64519 R65 2.64472 -0.00005 -0.00006 0.00000 -0.00006 2.64466 R66 2.04957 0.00019 -0.00003 0.00000 -0.00003 2.04955 R67 2.63812 0.00018 0.00014 0.00000 0.00014 2.63826 R68 2.05270 0.00009 -0.00004 0.00000 -0.00004 2.05267 R69 2.63730 0.00008 -0.00004 0.00000 -0.00004 2.63726 R70 2.05453 0.00003 0.00007 0.00000 0.00007 2.05459 R71 2.63874 0.00009 0.00004 0.00000 0.00004 2.63878 R72 2.05431 -0.00001 -0.00001 0.00000 -0.00001 2.05430 R73 2.05297 0.00003 0.00003 0.00000 0.00003 2.05301 A1 2.03582 -0.00004 -0.00001 0.00000 -0.00015 2.03567 A2 1.76128 0.00019 0.00148 0.00000 0.00147 1.76275 A3 1.80813 0.00005 0.00072 0.00000 0.00084 1.80898 A4 1.93287 -0.00023 -0.00085 0.00000 -0.00079 1.93208 A5 2.04947 -0.00008 -0.00170 0.00000 -0.00169 2.04778 A6 1.84546 0.00017 0.00093 0.00000 0.00090 1.84636 A7 1.84555 0.00006 0.00117 0.00000 0.00116 1.84670 A8 1.87056 -0.00001 -0.00010 0.00000 -0.00013 1.87044 A9 2.03016 -0.00003 -0.00070 0.00000 -0.00065 2.02951 A10 1.85896 0.00001 -0.00028 0.00000 -0.00027 1.85868 A11 1.90919 -0.00006 0.00123 0.00000 0.00118 1.91038 A12 1.93992 0.00005 -0.00120 0.00000 -0.00118 1.93874 A13 1.88759 0.00003 -0.00039 0.00000 -0.00043 1.88717 A14 1.93585 -0.00005 -0.00038 0.00000 -0.00042 1.93543 A15 1.96791 0.00009 0.00154 0.00000 0.00165 1.96956 A16 1.85362 0.00005 0.00007 0.00000 0.00009 1.85371 A17 1.89501 -0.00009 -0.00066 0.00000 -0.00070 1.89431 A18 1.91954 -0.00004 -0.00028 0.00000 -0.00031 1.91923 A19 1.92995 0.00007 -0.00114 0.00000 -0.00117 1.92879 A20 1.91722 -0.00016 0.00023 0.00000 0.00024 1.91747 A21 1.96739 -0.00001 0.00059 0.00000 0.00059 1.96799 A22 1.86590 0.00004 0.00011 0.00000 0.00011 1.86601 A23 1.88473 -0.00005 0.00032 0.00000 0.00031 1.88504 A24 1.89540 0.00012 -0.00011 0.00000 -0.00010 1.89530 A25 2.04400 -0.00000 -0.00002 0.00000 -0.00008 2.04392 A26 1.80193 0.00024 0.00112 0.00000 0.00125 1.80319 A27 1.77397 0.00004 0.00265 0.00000 0.00270 1.77667 A28 1.97503 -0.00020 -0.00513 0.00000 -0.00510 1.96993 A29 1.99246 -0.00005 0.00131 0.00000 0.00137 1.99383 A30 1.85190 0.00003 0.00065 0.00000 0.00057 1.85247 A31 1.69175 0.00006 0.00000 0.00000 0.00028 1.69203 A32 1.49074 -0.00014 0.00124 0.00000 0.00123 1.49197 A33 3.01156 0.00016 -0.00129 0.00000 -0.00104 3.01051 A34 3.08270 0.00012 -0.00071 0.00000 -0.00065 3.08204 A35 1.54448 -0.00017 -0.00149 0.00000 -0.00104 1.54343 A36 1.56026 0.00024 0.00024 0.00000 -0.00040 1.55986 A37 2.13287 0.00027 0.00154 0.00000 0.00154 2.13441 A38 2.06121 -0.00021 -0.00095 0.00000 -0.00095 2.06026 A39 2.08670 -0.00006 -0.00052 0.00000 -0.00052 2.08617 A40 2.09596 -0.00008 0.00005 0.00000 0.00005 2.09601 A41 2.09261 0.00012 0.00055 0.00000 0.00055 2.09316 A42 2.09452 -0.00004 -0.00060 0.00000 -0.00060 2.09392 A43 2.09763 0.00007 0.00054 0.00000 0.00054 2.09817 A44 2.08299 -0.00004 0.00002 0.00000 0.00002 2.08301 A45 2.10236 -0.00004 -0.00054 0.00000 -0.00054 2.10182 A46 2.09715 -0.00001 0.00023 0.00000 0.00023 2.09738 A47 2.08957 0.00006 -0.00019 0.00000 -0.00019 2.08939 A48 2.09646 -0.00005 -0.00004 0.00000 -0.00004 2.09641 A49 2.09477 0.00002 -0.00004 0.00000 -0.00004 2.09473 A50 2.09006 -0.00005 -0.00024 0.00000 -0.00024 2.08982 A51 2.09824 0.00003 0.00029 0.00000 0.00029 2.09853 A52 2.09413 0.00005 -0.00026 0.00000 -0.00026 2.09387 A53 2.09444 -0.00004 0.00008 0.00000 0.00008 2.09452 A54 2.09460 -0.00000 0.00018 0.00000 0.00018 2.09478 A55 2.10185 -0.00004 0.00076 0.00000 0.00077 2.10261 A56 2.09823 -0.00008 -0.00079 0.00000 -0.00079 2.09744 A57 2.08003 0.00012 -0.00000 0.00000 -0.00000 2.08003 A58 2.10226 -0.00008 -0.00016 0.00000 -0.00016 2.10210 A59 2.10345 0.00003 0.00016 0.00000 0.00016 2.10361 A60 2.07743 0.00005 0.00000 0.00000 0.00000 2.07744 A61 2.09670 -0.00002 0.00012 0.00000 0.00012 2.09682 A62 2.09859 -0.00013 -0.00022 0.00000 -0.00022 2.09837 A63 2.08772 0.00016 0.00011 0.00000 0.00011 2.08783 A64 2.09536 -0.00002 0.00014 0.00000 0.00014 2.09550 A65 2.08893 0.00002 -0.00004 0.00000 -0.00004 2.08888 A66 2.09890 -0.00000 -0.00010 0.00000 -0.00010 2.09880 A67 2.10165 -0.00004 -0.00014 0.00000 -0.00014 2.10151 A68 2.08123 0.00005 0.00012 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D180 -0.00629 0.00001 0.00025 0.00000 0.00025 -0.00604 D181 -3.10964 0.00002 0.00073 0.00000 0.00073 -3.10891 D182 0.01883 -0.00005 0.00138 0.00000 0.00138 0.02021 D183 0.01824 0.00002 0.00131 0.00000 0.00131 0.01955 D184 -3.13648 -0.00005 0.00197 0.00000 0.00197 -3.13451 D185 3.11578 -0.00000 -0.00096 0.00000 -0.00097 3.11481 D186 -0.01284 0.00000 -0.00180 0.00000 -0.00180 -0.01464 D187 -0.01284 0.00001 -0.00154 0.00000 -0.00154 -0.01437 D188 -3.14145 0.00001 -0.00237 0.00000 -0.00237 3.13936 D189 -0.00666 -0.00004 -0.00021 0.00000 -0.00021 -0.00686 D190 3.13476 -0.00003 0.00046 0.00000 0.00046 3.13522 D191 -3.13528 0.00003 -0.00086 0.00000 -0.00086 -3.13614 D192 0.00614 0.00004 -0.00019 0.00000 -0.00019 0.00595 D193 -0.00423 -0.00001 0.00065 0.00000 0.00065 -0.00358 D194 -3.13681 -0.00002 0.00019 0.00000 0.00019 -3.13662 D195 3.12446 -0.00001 0.00149 0.00000 0.00149 3.12595 D196 -0.00812 -0.00002 0.00104 0.00000 0.00104 -0.00709 D197 -0.01058 0.00004 -0.00070 0.00000 -0.00070 -0.01128 D198 3.13783 0.00004 0.00038 0.00000 0.00038 3.13820 D199 3.13119 0.00002 -0.00137 0.00000 -0.00137 3.12982 D200 -0.00359 0.00002 -0.00029 0.00000 -0.00029 -0.00388 D201 0.01596 -0.00001 0.00048 0.00000 0.00048 0.01645 D202 -3.13244 -0.00001 -0.00060 0.00000 -0.00060 -3.13304 D203 -3.13466 -0.00000 0.00094 0.00000 0.00094 -3.13373 D204 0.00012 -0.00000 -0.00014 0.00000 -0.00014 -0.00002 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.061697 0.001800 NO RMS Displacement 0.011878 0.001200 NO Predicted change in Energy=-1.186503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.489196 -0.211568 -1.127556 2 6 0 -0.822103 -0.394027 -2.860388 3 1 0 -0.639694 -1.464387 -2.998506 4 1 0 -1.629955 -0.125445 -3.547339 5 6 0 0.460886 0.389824 -3.182033 6 1 0 0.539817 0.482504 -4.271174 7 1 0 0.402524 1.413188 -2.791015 8 6 0 1.729039 -0.300586 -2.657457 9 1 0 2.613135 0.074299 -3.179667 10 1 0 1.675326 -1.375639 -2.853802 11 15 0 1.987063 -0.042309 -0.828561 12 46 0 0.037863 0.200291 0.519027 13 6 0 -2.278171 -1.842865 -0.883951 14 6 0 -3.512684 -2.169915 -1.457973 15 6 0 -1.568701 -2.818276 -0.167404 16 6 0 -4.033549 -3.455743 -1.311365 17 1 0 -4.070966 -1.418150 -2.006116 18 6 0 -2.088324 -4.104416 -0.030223 19 1 0 -0.620779 -2.555185 0.295426 20 6 0 -3.322881 -4.423569 -0.599654 21 1 0 -4.995511 -3.700228 -1.751812 22 1 0 -1.536436 -4.851023 0.532530 23 1 0 -3.732476 -5.422488 -0.484090 24 6 0 -2.860006 0.980068 -1.316843 25 6 0 -2.787684 2.000686 -2.275697 26 6 0 -3.951389 0.945799 -0.435000 27 6 0 -3.795130 2.961274 -2.362624 28 1 0 -1.943426 2.060137 -2.954845 29 6 0 -4.958497 1.903185 -0.531104 30 1 0 -4.006395 0.186152 0.335516 31 6 0 -4.884897 2.911786 -1.492969 32 1 0 -3.726345 3.746568 -3.109314 33 1 0 -5.793690 1.865698 0.160991 34 1 0 -5.669201 3.659607 -1.560474 35 6 0 3.012249 -1.472770 -0.342403 36 6 0 2.567025 -2.765092 -0.660777 37 6 0 4.151205 -1.318807 0.457011 38 6 0 3.268955 -3.883035 -0.215906 39 1 0 1.659748 -2.903509 -1.242957 40 6 0 4.851149 -2.440578 0.901124 41 1 0 4.478362 -0.325762 0.741432 42 6 0 4.416808 -3.722202 0.563118 43 1 0 2.917453 -4.878176 -0.471822 44 1 0 5.733320 -2.310519 1.520480 45 1 0 4.963091 -4.592906 0.912857 46 6 0 3.098570 1.409640 -0.809227 47 6 0 4.322381 1.398116 -1.496716 48 6 0 2.703898 2.567537 -0.127313 49 6 0 5.135039 2.529410 -1.505874 50 1 0 4.649804 0.498241 -2.009574 51 6 0 3.516314 3.702401 -0.145831 52 1 0 1.780791 2.560611 0.440360 53 6 0 4.729368 3.685399 -0.833435 54 1 0 6.083808 2.509673 -2.033795 55 1 0 3.203533 4.594521 0.387892 56 1 0 5.362853 4.567457 -0.841705 57 6 0 -1.584781 0.508432 1.723592 58 6 0 -2.300237 -0.528764 2.328918 59 6 0 -2.001871 1.827864 1.934559 60 6 0 -3.427005 -0.253921 3.112144 61 1 0 -1.994790 -1.559779 2.187458 62 6 0 -3.121909 2.105273 2.720482 63 1 0 -1.458625 2.648636 1.475101 64 6 0 -3.845258 1.063501 3.304746 65 1 0 -3.975900 -1.072527 3.571162 66 1 0 -3.434164 3.135794 2.869765 67 1 0 -4.721731 1.277116 3.910086 68 35 0 1.536285 0.454187 2.519209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138537 0.0698494 0.0635608 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5586.0277101133 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5585.8063482219 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25017 LenP2D= 76249. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002390 -0.000292 0.001637 Ang= -0.33 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36236919 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25017 LenP2D= 76249. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000073383 -0.000087301 -0.000158575 2 6 -0.000137259 0.000232153 -0.000078633 3 1 -0.000101883 -0.000008800 -0.000003978 4 1 0.000056331 -0.000028494 -0.000028450 5 6 0.000193643 -0.000233424 0.000163079 6 1 -0.000050092 -0.000029631 0.000081698 7 1 -0.000003023 0.000038303 -0.000013877 8 6 -0.000114125 0.000017266 -0.000128767 9 1 -0.000095912 0.000050018 -0.000081950 10 1 0.000060614 0.000125924 -0.000004480 11 15 -0.000154163 -0.000228082 -0.000081397 12 46 0.000484822 0.000649858 0.000199873 13 6 -0.000421898 -0.000206018 -0.000153448 14 6 0.000245670 0.000006301 0.000195806 15 6 -0.000065178 0.000117976 -0.000106176 16 6 0.000105931 0.000229900 -0.000039751 17 1 0.000047619 0.000029588 -0.000056869 18 6 0.000236564 -0.000100252 0.000080433 19 1 -0.000039611 0.000001868 0.000005519 20 6 -0.000262645 -0.000116937 -0.000088155 21 1 -0.000020470 -0.000047559 0.000018635 22 1 -0.000009233 0.000001068 -0.000010471 23 1 0.000016147 0.000005718 0.000016864 24 6 0.000159385 0.000029513 -0.000056595 25 6 -0.000110818 -0.000009558 -0.000009065 26 6 -0.000039937 0.000095570 -0.000119785 27 6 -0.000029745 0.000050199 -0.000025279 28 1 -0.000005072 -0.000000843 -0.000031065 29 6 0.000057866 0.000001359 0.000105286 30 1 -0.000047939 -0.000124079 0.000085349 31 6 0.000004226 -0.000007911 0.000037362 32 1 0.000019558 -0.000001848 0.000010686 33 1 -0.000018596 0.000009284 -0.000026306 34 1 -0.000002059 0.000002298 -0.000027451 35 6 0.000288770 -0.000081785 0.000340905 36 6 -0.000154598 0.000084971 -0.000139208 37 6 0.000069911 0.000122836 -0.000214470 38 6 -0.000024620 -0.000056933 -0.000020801 39 1 -0.000035687 -0.000158223 0.000060350 40 6 -0.000002038 0.000049127 -0.000001793 41 1 -0.000041528 -0.000081210 0.000130921 42 6 0.000030377 -0.000037956 0.000054503 43 1 -0.000012428 0.000005072 0.000015549 44 1 0.000014055 -0.000006508 -0.000027433 45 1 -0.000002336 -0.000001645 -0.000000633 46 6 0.000084592 0.000047319 -0.000373943 47 6 -0.000049183 -0.000018408 0.000090681 48 6 -0.000135681 -0.000071520 0.000196241 49 6 0.000046738 0.000015936 0.000058474 50 1 0.000099647 -0.000065256 0.000072632 51 6 -0.000000270 0.000046028 -0.000025167 52 1 0.000106370 0.000059757 -0.000054848 53 6 0.000021804 -0.000029816 -0.000005763 54 1 0.000003914 -0.000001912 -0.000006620 55 1 -0.000008026 -0.000008244 0.000008983 56 1 -0.000005168 -0.000018049 -0.000006093 57 6 -0.000346802 -0.000171868 -0.000070395 58 6 -0.000102864 -0.000150679 -0.000142718 59 6 -0.000108250 -0.000080344 0.000117331 60 6 0.000007777 0.000005645 0.000054004 61 1 0.000001910 -0.000037392 0.000218457 62 6 0.000138743 -0.000001601 -0.000076720 63 1 -0.000010015 0.000109807 0.000024501 64 6 0.000023161 -0.000007928 -0.000031488 65 1 0.000019268 0.000003412 0.000042939 66 1 -0.000039007 -0.000004467 0.000005034 67 1 0.000002210 -0.000015897 -0.000025052 68 35 0.000087154 0.000094306 0.000061578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649858 RMS 0.000118341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588892 RMS 0.000084451 Search for a local minimum. Step number 78 out of a maximum of 408 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 68 69 70 71 72 73 74 77 78 DE= -1.35D-05 DEPred=-1.19D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 2.1069D-01 2.4805D-01 Trust test= 1.14D+00 RLast= 8.27D-02 DXMaxT set to 2.11D-01 ITU= 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 ITU= 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00059 0.00172 0.00244 0.00260 Eigenvalues --- 0.00554 0.00693 0.00789 0.01147 0.01282 Eigenvalues --- 0.01396 0.01575 0.01612 0.01674 0.01746 Eigenvalues --- 0.01916 0.01980 0.02005 0.02041 0.02064 Eigenvalues --- 0.02066 0.02075 0.02083 0.02089 0.02100 Eigenvalues --- 0.02106 0.02117 0.02118 0.02123 0.02129 Eigenvalues --- 0.02133 0.02135 0.02136 0.02140 0.02142 Eigenvalues --- 0.02142 0.02145 0.02147 0.02149 0.02153 Eigenvalues --- 0.02155 0.02160 0.02167 0.02172 0.02178 Eigenvalues --- 0.02184 0.02188 0.02195 0.02213 0.02255 Eigenvalues --- 0.02279 0.02360 0.02401 0.02443 0.02506 Eigenvalues --- 0.02924 0.03122 0.03538 0.04068 0.04403 Eigenvalues --- 0.04597 0.04775 0.05156 0.05693 0.06140 Eigenvalues --- 0.07063 0.07912 0.08187 0.08575 0.08635 Eigenvalues --- 0.08838 0.09173 0.09361 0.10599 0.10959 Eigenvalues --- 0.11603 0.12393 0.13256 0.14444 0.14879 Eigenvalues --- 0.15654 0.15766 0.15888 0.15948 0.15957 Eigenvalues --- 0.15974 0.15987 0.15990 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16019 0.16040 0.16066 0.16080 0.16107 Eigenvalues --- 0.16129 0.16232 0.16422 0.16565 0.16683 Eigenvalues --- 0.16916 0.17354 0.18474 0.20188 0.21346 Eigenvalues --- 0.21615 0.21888 0.21943 0.21976 0.22011 Eigenvalues --- 0.22021 0.22029 0.22047 0.22063 0.22133 Eigenvalues --- 0.22190 0.22665 0.22944 0.23357 0.23521 Eigenvalues --- 0.23615 0.23760 0.24040 0.24625 0.24932 Eigenvalues --- 0.25915 0.26996 0.27247 0.27953 0.29105 Eigenvalues --- 0.33508 0.33928 0.34086 0.34139 0.34228 Eigenvalues --- 0.34356 0.34547 0.34773 0.35002 0.35041 Eigenvalues --- 0.35068 0.35096 0.35116 0.35141 0.35187 Eigenvalues --- 0.35241 0.35266 0.35268 0.35269 0.35283 Eigenvalues --- 0.35339 0.35453 0.35472 0.35480 0.35495 Eigenvalues --- 0.35622 0.35894 0.35973 0.36220 0.36447 Eigenvalues --- 0.36745 0.38926 0.40884 0.41378 0.41535 Eigenvalues --- 0.41817 0.41887 0.41923 0.42045 0.42297 Eigenvalues --- 0.42530 0.43060 0.44097 0.44926 0.45231 Eigenvalues --- 0.45303 0.45473 0.45550 0.45725 0.45763 Eigenvalues --- 0.45990 0.46097 0.46234 0.46250 0.46319 Eigenvalues --- 0.46394 0.46427 0.46623 0.46697 0.46774 Eigenvalues --- 0.47058 0.51126 1.61606 Eigenvalue 1 is 4.82D-05 Eigenvector: D81 D82 D59 D65 D62 1 0.44500 0.42444 -0.33840 -0.29999 -0.29625 D56 D53 D57 D50 D54 1 -0.15828 -0.15450 -0.15356 -0.15046 -0.14978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.61933253D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46272 0.00000 0.00000 0.00000 0.53728 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01778703 RMS(Int)= 0.00008890 Iteration 2 RMS(Cart)= 0.00009685 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52575 0.00011 0.00001 0.00000 0.00001 3.52577 R2 4.31453 -0.00031 0.00012 0.00000 0.00010 4.31463 R3 3.45513 -0.00008 -0.00006 0.00000 -0.00006 3.45507 R4 3.45099 0.00004 -0.00020 0.00000 -0.00020 3.45079 R5 2.06838 0.00001 -0.00003 0.00000 -0.00003 2.06835 R6 2.06721 0.00001 -0.00002 0.00000 -0.00002 2.06719 R7 2.90547 -0.00018 -0.00021 0.00000 -0.00021 2.90527 R8 2.07100 0.00005 0.00002 0.00000 0.00002 2.07101 R9 2.07317 0.00003 0.00001 0.00000 0.00001 2.07318 R10 2.90309 -0.00006 -0.00041 0.00000 -0.00039 2.90270 R11 2.06566 0.00009 -0.00005 0.00000 -0.00005 2.06561 R12 2.06765 -0.00008 0.00003 0.00000 0.00003 2.06769 R13 3.52430 -0.00012 0.00051 0.00000 0.00051 3.52481 R14 4.50145 -0.00014 -0.00022 0.00000 -0.00023 4.50122 R15 3.45028 0.00013 0.00009 0.00000 0.00009 3.45036 R16 3.45566 -0.00012 -0.00029 0.00000 -0.00029 3.45537 R17 3.86305 -0.00032 0.00008 0.00000 0.00008 3.86313 R18 4.74711 -0.00013 0.00004 0.00000 0.00004 4.74715 R19 2.64594 0.00029 -0.00004 0.00000 -0.00004 2.64590 R20 2.65115 -0.00004 0.00007 0.00000 0.00007 2.65122 R21 2.63625 -0.00007 0.00003 0.00000 0.00003 2.63628 R22 2.05041 0.00005 0.00003 0.00000 0.00003 2.05044 R23 2.63411 0.00011 -0.00000 0.00000 -0.00000 2.63410 R24 2.05449 0.00003 -0.00006 0.00000 -0.00006 2.05444 R25 2.63769 0.00017 -0.00002 0.00000 -0.00002 2.63767 R26 2.05202 -0.00002 0.00000 0.00000 0.00000 2.05202 R27 2.63902 -0.00014 0.00002 0.00000 0.00002 2.63904 R28 2.05163 0.00000 0.00000 0.00000 0.00000 2.05163 R29 2.05187 0.00001 -0.00000 0.00000 -0.00000 2.05186 R30 2.64986 0.00001 -0.00001 0.00000 -0.00001 2.64985 R31 2.65232 -0.00009 -0.00003 0.00000 -0.00003 2.65229 R32 2.63563 0.00002 -0.00001 0.00000 -0.00001 2.63562 R33 2.05063 -0.00001 0.00005 0.00000 0.00005 2.05068 R34 2.63215 0.00001 -0.00003 0.00000 -0.00003 2.63211 R35 2.04735 0.00010 -0.00006 0.00000 -0.00006 2.04730 R36 2.63638 0.00002 -0.00001 0.00000 -0.00001 2.63638 R37 2.05187 -0.00000 0.00000 0.00000 0.00000 2.05187 R38 2.63742 0.00003 0.00003 0.00000 0.00003 2.63745 R39 2.05098 -0.00001 0.00000 0.00000 0.00000 2.05099 R40 2.05183 0.00001 -0.00001 0.00000 -0.00001 2.05183 R41 2.65214 0.00001 0.00009 0.00000 0.00009 2.65224 R42 2.64561 0.00004 -0.00025 0.00000 -0.00025 2.64536 R43 2.63236 0.00007 -0.00012 0.00000 -0.00012 2.63224 R44 2.05385 -0.00005 0.00004 0.00000 0.00004 2.05389 R45 2.63583 -0.00002 0.00008 0.00000 0.00008 2.63591 R46 2.04760 -0.00013 0.00009 0.00000 0.00009 2.04769 R47 2.63907 -0.00007 0.00010 0.00000 0.00010 2.63917 R48 2.05221 0.00000 0.00001 0.00000 0.00001 2.05222 R49 2.63579 -0.00001 -0.00005 0.00000 -0.00005 2.63574 R50 2.05168 0.00000 -0.00000 0.00000 -0.00000 2.05167 R51 2.05178 0.00000 -0.00001 0.00000 -0.00001 2.05178 R52 2.65269 -0.00006 0.00001 0.00000 0.00001 2.65269 R53 2.64663 -0.00014 0.00007 0.00000 0.00007 2.64670 R54 2.63230 -0.00007 0.00002 0.00000 0.00002 2.63233 R55 2.05277 0.00007 0.00002 0.00000 0.00002 2.05279 R56 2.63769 0.00002 -0.00003 0.00000 -0.00003 2.63766 R57 2.04791 0.00010 -0.00012 0.00000 -0.00012 2.04780 R58 2.64092 0.00002 -0.00003 0.00000 -0.00003 2.64089 R59 2.05212 -0.00001 -0.00000 0.00000 -0.00000 2.05212 R60 2.63520 0.00002 0.00003 0.00000 0.00003 2.63522 R61 2.05153 -0.00001 -0.00001 0.00000 -0.00001 2.05152 R62 2.05224 -0.00001 0.00000 0.00000 0.00000 2.05225 R63 2.64161 0.00007 -0.00012 0.00000 -0.00012 2.64149 R64 2.64519 -0.00008 -0.00001 0.00000 -0.00001 2.64518 R65 2.64466 -0.00001 0.00003 0.00000 0.00003 2.64470 R66 2.04955 0.00018 -0.00001 0.00000 -0.00001 2.04954 R67 2.63826 0.00015 -0.00002 0.00000 -0.00002 2.63824 R68 2.05267 0.00009 0.00001 0.00000 0.00001 2.05268 R69 2.63726 0.00007 -0.00001 0.00000 -0.00001 2.63724 R70 2.05459 0.00001 -0.00000 0.00000 -0.00000 2.05459 R71 2.63878 0.00007 -0.00000 0.00000 -0.00000 2.63878 R72 2.05430 -0.00001 0.00001 0.00000 0.00001 2.05431 R73 2.05301 0.00002 0.00000 0.00000 0.00000 2.05301 A1 2.03567 0.00000 0.00024 0.00000 0.00023 2.03590 A2 1.76275 0.00012 0.00043 0.00000 0.00043 1.76318 A3 1.80898 -0.00005 -0.00000 0.00000 0.00001 1.80899 A4 1.93208 -0.00020 -0.00176 0.00000 -0.00175 1.93033 A5 2.04778 0.00005 0.00085 0.00000 0.00086 2.04864 A6 1.84636 0.00010 0.00026 0.00000 0.00025 1.84661 A7 1.84670 0.00001 0.00021 0.00000 0.00021 1.84692 A8 1.87044 -0.00006 0.00012 0.00000 0.00012 1.87055 A9 2.02951 0.00006 -0.00036 0.00000 -0.00035 2.02916 A10 1.85868 0.00003 -0.00000 0.00000 0.00000 1.85868 A11 1.91038 -0.00010 0.00040 0.00000 0.00039 1.91077 A12 1.93874 0.00006 -0.00033 0.00000 -0.00032 1.93842 A13 1.88717 0.00009 0.00002 0.00000 0.00001 1.88718 A14 1.93543 -0.00001 -0.00022 0.00000 -0.00022 1.93521 A15 1.96956 -0.00009 0.00010 0.00000 0.00012 1.96968 A16 1.85371 -0.00000 0.00006 0.00000 0.00006 1.85377 A17 1.89431 -0.00002 -0.00011 0.00000 -0.00011 1.89420 A18 1.91923 0.00004 0.00014 0.00000 0.00014 1.91937 A19 1.92879 0.00007 -0.00038 0.00000 -0.00038 1.92840 A20 1.91747 -0.00011 0.00036 0.00000 0.00036 1.91782 A21 1.96799 -0.00000 0.00092 0.00000 0.00092 1.96890 A22 1.86601 0.00003 -0.00021 0.00000 -0.00021 1.86580 A23 1.88504 -0.00003 -0.00024 0.00000 -0.00024 1.88480 A24 1.89530 0.00005 -0.00051 0.00000 -0.00051 1.89479 A25 2.04392 0.00008 0.00042 0.00000 0.00041 2.04433 A26 1.80319 0.00012 -0.00013 0.00000 -0.00012 1.80307 A27 1.77667 -0.00017 0.00123 0.00000 0.00123 1.77790 A28 1.96993 -0.00016 -0.00551 0.00000 -0.00551 1.96442 A29 1.99383 0.00015 0.00351 0.00000 0.00351 1.99734 A30 1.85247 -0.00002 0.00081 0.00000 0.00080 1.85327 A31 1.69203 -0.00005 -0.00072 0.00000 -0.00069 1.69134 A32 1.49197 -0.00010 0.00016 0.00000 0.00016 1.49212 A33 3.01051 -0.00000 -0.00272 0.00000 -0.00270 3.00782 A34 3.08204 0.00021 0.00191 0.00000 0.00192 3.08396 A35 1.54343 0.00004 -0.00041 0.00000 -0.00036 1.54307 A36 1.55986 0.00009 0.00096 0.00000 0.00090 1.56075 A37 2.13441 -0.00001 -0.00003 0.00000 -0.00003 2.13438 A38 2.06026 -0.00004 0.00010 0.00000 0.00010 2.06037 A39 2.08617 0.00005 -0.00006 0.00000 -0.00006 2.08611 A40 2.09601 -0.00007 0.00008 0.00000 0.00008 2.09609 A41 2.09316 0.00003 0.00005 0.00000 0.00005 2.09321 A42 2.09392 0.00004 -0.00013 0.00000 -0.00013 2.09379 A43 2.09817 -0.00004 -0.00002 0.00000 -0.00002 2.09815 A44 2.08301 0.00002 0.00010 0.00000 0.00010 2.08311 A45 2.10182 0.00002 -0.00009 0.00000 -0.00009 2.10173 A46 2.09738 -0.00003 -0.00001 0.00000 -0.00001 2.09737 A47 2.08939 0.00007 -0.00004 0.00000 -0.00004 2.08935 A48 2.09641 -0.00004 0.00005 0.00000 0.00005 2.09647 A49 2.09473 0.00001 0.00006 0.00000 0.00006 2.09479 A50 2.08982 -0.00002 -0.00010 0.00000 -0.00010 2.08973 A51 2.09853 0.00001 0.00003 0.00000 0.00003 2.09856 A52 2.09387 0.00008 -0.00005 0.00000 -0.00005 2.09382 A53 2.09452 -0.00006 0.00002 0.00000 0.00002 2.09453 A54 2.09478 -0.00002 0.00003 0.00000 0.00003 2.09481 A55 2.10261 -0.00008 -0.00017 0.00000 -0.00017 2.10244 A56 2.09744 0.00000 0.00010 0.00000 0.00010 2.09754 A57 2.08003 0.00008 0.00001 0.00000 0.00001 2.08004 A58 2.10210 -0.00003 -0.00001 0.00000 -0.00001 2.10209 A59 2.10361 0.00002 -0.00003 0.00000 -0.00003 2.10359 A60 2.07744 0.00001 0.00004 0.00000 0.00004 2.07747 A61 2.09682 -0.00003 0.00002 0.00000 0.00002 2.09684 A62 2.09837 -0.00009 -0.00002 0.00000 -0.00002 2.09835 A63 2.08783 0.00013 -0.00001 0.00000 -0.00001 2.08781 A64 2.09550 -0.00003 0.00000 0.00000 0.00000 2.09550 A65 2.08888 0.00003 -0.00001 0.00000 -0.00001 2.08887 A66 2.09880 0.00001 0.00001 0.00000 0.00001 2.09881 A67 2.10151 -0.00000 -0.00002 0.00000 -0.00002 2.10149 A68 2.08135 0.00001 0.00005 0.00000 0.00005 2.08140 A69 2.10020 -0.00001 -0.00003 0.00000 -0.00003 2.10017 A70 2.09028 0.00002 0.00000 0.00000 0.00000 2.09028 A71 2.09561 -0.00001 -0.00001 0.00000 -0.00001 2.09561 A72 2.09727 -0.00002 0.00001 0.00000 0.00001 2.09727 A73 2.07476 0.00059 -0.00141 0.00000 -0.00141 2.07335 A74 2.12079 -0.00048 0.00103 0.00000 0.00103 2.12182 A75 2.08161 -0.00011 0.00014 0.00000 0.00014 2.08175 A76 2.10215 0.00004 -0.00005 0.00000 -0.00005 2.10210 A77 2.09856 0.00015 -0.00019 0.00000 -0.00019 2.09837 A78 2.08232 -0.00019 0.00023 0.00000 0.00023 2.08255 A79 2.09626 0.00007 -0.00008 0.00000 -0.00008 2.09618 A80 2.09014 0.00004 0.00006 0.00000 0.00006 2.09019 A81 2.09668 -0.00010 0.00002 0.00000 0.00002 2.09671 A82 2.09428 0.00004 -0.00005 0.00000 -0.00005 2.09422 A83 2.09100 -0.00001 0.00007 0.00000 0.00007 2.09108 A84 2.09789 -0.00002 -0.00002 0.00000 -0.00002 2.09787 A85 2.10083 0.00002 -0.00001 0.00000 -0.00001 2.10082 A86 2.08638 -0.00002 0.00005 0.00000 0.00005 2.08642 A87 2.09594 -0.00000 -0.00004 0.00000 -0.00004 2.09590 A88 2.09088 -0.00005 0.00004 0.00000 0.00004 2.09092 A89 2.09540 0.00003 -0.00002 0.00000 -0.00002 2.09538 A90 2.09685 0.00002 -0.00003 0.00000 -0.00003 2.09683 A91 2.11557 -0.00057 0.00011 0.00000 0.00011 2.11567 A92 2.08323 0.00043 -0.00005 0.00000 -0.00005 2.08318 A93 2.08395 0.00013 -0.00003 0.00000 -0.00003 2.08392 A94 2.10039 -0.00003 0.00005 0.00000 0.00005 2.10044 A95 2.09533 -0.00011 0.00014 0.00000 0.00014 2.09547 A96 2.08729 0.00014 -0.00019 0.00000 -0.00019 2.08710 A97 2.09638 -0.00008 -0.00005 0.00000 -0.00005 2.09633 A98 2.08266 0.00009 -0.00000 0.00000 -0.00000 2.08266 A99 2.10358 -0.00001 0.00003 0.00000 0.00003 2.10360 A100 2.09356 -0.00004 -0.00003 0.00000 -0.00003 2.09353 A101 2.09226 0.00003 -0.00005 0.00000 -0.00005 2.09221 A102 2.09736 0.00002 0.00008 0.00000 0.00008 2.09744 A103 2.09780 -0.00001 0.00007 0.00000 0.00007 2.09786 A104 2.08739 0.00001 -0.00010 0.00000 -0.00010 2.08729 A105 2.09794 0.00000 0.00003 0.00000 0.00003 2.09796 A106 2.09423 0.00003 -0.00002 0.00000 -0.00002 2.09421 A107 2.09306 -0.00002 -0.00003 0.00000 -0.00003 2.09304 A108 2.09587 -0.00001 0.00004 0.00000 0.00004 2.09591 A109 2.15266 -0.00037 0.00061 0.00000 0.00061 2.15326 A110 2.05716 0.00026 -0.00072 0.00000 -0.00072 2.05644 A111 2.07330 0.00010 0.00011 0.00000 0.00011 2.07341 A112 2.10448 -0.00002 -0.00009 0.00000 -0.00009 2.10438 A113 2.09985 -0.00004 -0.00003 0.00000 -0.00003 2.09982 A114 2.07879 0.00006 0.00013 0.00000 0.00013 2.07892 A115 2.10736 -0.00008 -0.00001 0.00000 -0.00001 2.10736 A116 2.09379 0.00005 0.00003 0.00000 0.00003 2.09382 A117 2.08197 0.00003 -0.00003 0.00000 -0.00003 2.08194 A118 2.09893 -0.00001 0.00002 0.00000 0.00002 2.09895 A119 2.08849 -0.00001 0.00000 0.00000 0.00000 2.08849 A120 2.09576 0.00002 -0.00002 0.00000 -0.00002 2.09574 A121 2.09773 0.00001 -0.00007 0.00000 -0.00007 2.09766 A122 2.08991 -0.00004 0.00007 0.00000 0.00007 2.08998 A123 2.09552 0.00003 -0.00000 0.00000 -0.00000 2.09552 A124 2.08435 0.00000 0.00004 0.00000 0.00004 2.08439 A125 2.09937 -0.00000 0.00003 0.00000 0.00003 2.09939 A126 2.09944 0.00000 -0.00007 0.00000 -0.00007 2.09937 D1 1.61013 -0.00010 0.00151 0.00000 0.00151 1.61164 D2 -2.69476 -0.00008 0.00166 0.00000 0.00166 -2.69309 D3 -0.51447 -0.00001 0.00107 0.00000 0.00107 -0.51340 D4 -0.48463 0.00007 0.00325 0.00000 0.00326 -0.48137 D5 1.49368 0.00008 0.00340 0.00000 0.00341 1.49708 D6 -2.60922 0.00015 0.00281 0.00000 0.00282 -2.60641 D7 -2.39429 -0.00006 0.00284 0.00000 0.00284 -2.39145 D8 -0.41599 -0.00005 0.00299 0.00000 0.00299 -0.41299 D9 1.76430 0.00002 0.00239 0.00000 0.00240 1.76670 D10 -0.10774 -0.00006 -0.00387 0.00000 -0.00387 -0.11161 D11 2.99182 0.00009 -0.00167 0.00000 -0.00165 2.99017 D12 -2.47264 -0.00002 0.02778 0.00000 0.02779 -2.44485 D13 1.89393 -0.00005 -0.00443 0.00000 -0.00444 1.88950 D14 -1.28969 0.00010 -0.00223 0.00000 -0.00222 -1.29191 D15 -0.47096 -0.00001 0.02722 0.00000 0.02722 -0.44374 D16 -2.26846 -0.00004 -0.00490 0.00000 -0.00491 -2.27337 D17 0.83111 0.00011 -0.00271 0.00000 -0.00269 0.82842 D18 1.64983 0.00000 0.02674 0.00000 0.02675 1.67658 D19 -1.33943 -0.00002 0.00056 0.00000 0.00055 -1.33888 D20 1.72826 0.00001 0.00070 0.00000 0.00070 1.72896 D21 2.77657 0.00000 0.00089 0.00000 0.00089 2.77747 D22 -0.43892 0.00004 0.00103 0.00000 0.00104 -0.43788 D23 0.54102 -0.00001 0.00079 0.00000 0.00079 0.54180 D24 -2.67447 0.00003 0.00093 0.00000 0.00093 -2.67354 D25 -0.57693 -0.00001 -0.00068 0.00000 -0.00068 -0.57760 D26 2.64994 -0.00001 0.00025 0.00000 0.00025 2.65019 D27 1.69459 -0.00001 0.00029 0.00000 0.00028 1.69487 D28 -1.36173 -0.00001 0.00122 0.00000 0.00121 -1.36052 D29 -2.42389 -0.00015 -0.00123 0.00000 -0.00123 -2.42512 D30 0.80298 -0.00015 -0.00031 0.00000 -0.00030 0.80267 D31 -2.79945 -0.00005 0.00044 0.00000 0.00044 -2.79900 D32 -0.77376 -0.00000 0.00040 0.00000 0.00040 -0.77336 D33 1.38829 -0.00002 0.00050 0.00000 0.00050 1.38879 D34 1.39316 -0.00002 0.00010 0.00000 0.00010 1.39327 D35 -2.86433 0.00002 0.00006 0.00000 0.00006 -2.86427 D36 -0.70229 0.00000 0.00016 0.00000 0.00016 -0.70213 D37 -0.65440 -0.00003 0.00005 0.00000 0.00005 -0.65434 D38 1.37129 0.00001 0.00001 0.00000 0.00001 1.37130 D39 -2.74985 -0.00001 0.00011 0.00000 0.00011 -2.74974 D40 2.80136 0.00007 0.00248 0.00000 0.00248 2.80385 D41 0.74644 0.00006 0.00276 0.00000 0.00276 0.74920 D42 -1.37023 0.00007 0.00254 0.00000 0.00253 -1.36770 D43 0.71002 0.00003 0.00247 0.00000 0.00247 0.71249 D44 -1.34490 0.00003 0.00274 0.00000 0.00274 -1.34216 D45 2.82161 0.00004 0.00252 0.00000 0.00252 2.82413 D46 -1.31087 0.00002 0.00238 0.00000 0.00238 -1.30849 D47 2.91739 0.00002 0.00266 0.00000 0.00266 2.92004 D48 0.80071 0.00003 0.00243 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-1.06050 D67 -0.93635 -0.00009 -0.00773 0.00000 -0.00772 -0.94408 D68 2.32390 -0.00006 -0.00544 0.00000 -0.00544 2.31846 D69 1.28801 -0.00001 -0.01069 0.00000 -0.01069 1.27732 D70 -1.73492 0.00003 -0.00840 0.00000 -0.00840 -1.74333 D71 -2.79842 0.00005 -0.00929 0.00000 -0.00929 -2.80771 D72 0.46183 0.00009 -0.00700 0.00000 -0.00700 0.45483 D73 -0.97942 0.00000 0.00522 0.00000 0.00521 -0.97421 D74 2.13021 -0.00002 0.00625 0.00000 0.00624 2.13644 D75 3.08380 -0.00006 0.00165 0.00000 0.00166 3.08546 D76 -0.08975 -0.00008 0.00268 0.00000 0.00269 -0.08707 D77 0.90168 0.00006 0.00579 0.00000 0.00579 0.90747 D78 -2.27187 0.00004 0.00681 0.00000 0.00681 -2.26506 D79 1.42549 -0.00003 0.00088 0.00000 0.00089 1.42638 D80 -1.70308 -0.00002 0.00104 0.00000 0.00105 -1.70203 D81 -2.49257 0.00001 0.02151 0.00000 0.02151 -2.47107 D82 0.66203 0.00002 0.02167 0.00000 0.02167 0.68370 D83 -1.62050 -0.00004 0.00551 0.00000 0.00550 -1.61500 D84 1.53411 -0.00003 0.00568 0.00000 0.00566 1.53977 D85 3.07172 0.00002 0.00005 0.00000 0.00005 3.07177 D86 -0.08431 -0.00001 0.00004 0.00000 0.00004 -0.08426 D87 0.00508 -0.00001 -0.00010 0.00000 -0.00010 0.00498 D88 3.13224 -0.00004 -0.00011 0.00000 -0.00011 3.13213 D89 -3.06777 -0.00004 0.00001 0.00000 0.00001 -3.06776 D90 0.09488 -0.00003 -0.00010 0.00000 -0.00010 0.09478 D91 0.00204 -0.00001 0.00015 0.00000 0.00015 0.00219 D92 -3.11850 0.00000 0.00004 0.00000 0.00004 -3.11846 D93 -0.00718 0.00001 -0.00000 0.00000 -0.00000 -0.00718 D94 3.13239 0.00000 -0.00003 0.00000 -0.00003 3.13235 D95 -3.13433 0.00004 0.00000 0.00000 0.00000 -3.13433 D96 0.00523 0.00003 -0.00003 0.00000 -0.00003 0.00520 D97 -0.00707 0.00002 -0.00010 0.00000 -0.00010 -0.00717 D98 -3.13323 0.00001 -0.00009 0.00000 -0.00009 -3.13332 D99 3.11323 0.00001 0.00002 0.00000 0.00002 3.11325 D100 -0.01293 -0.00000 0.00002 0.00000 0.00002 -0.01290 D101 0.00213 0.00000 0.00006 0.00000 0.00006 0.00219 D102 3.13768 -0.00000 0.00005 0.00000 0.00005 3.13773 D103 -3.13742 0.00001 0.00009 0.00000 0.00009 -3.13733 D104 -0.00188 0.00000 0.00008 0.00000 0.00008 -0.00179 D105 0.00499 -0.00002 -0.00001 0.00000 -0.00001 0.00498 D106 -3.13055 -0.00001 -0.00000 0.00000 -0.00000 -3.13056 D107 3.13108 -0.00000 -0.00002 0.00000 -0.00002 3.13106 D108 -0.00447 0.00000 -0.00001 0.00000 -0.00001 -0.00448 D109 -3.06988 -0.00001 0.00105 0.00000 0.00105 -3.06883 D110 0.06218 -0.00002 0.00085 0.00000 0.00085 0.06303 D111 -0.01271 -0.00002 0.00014 0.00000 0.00014 -0.01258 D112 3.11935 -0.00003 -0.00006 0.00000 -0.00006 3.11929 D113 3.07642 0.00003 -0.00121 0.00000 -0.00121 3.07521 D114 -0.04552 -0.00003 -0.00050 0.00000 -0.00050 -0.04603 D115 0.01900 0.00004 -0.00028 0.00000 -0.00028 0.01871 D116 -3.10295 -0.00001 0.00042 0.00000 0.00042 -3.10252 D117 -0.00028 -0.00001 0.00005 0.00000 0.00005 -0.00023 D118 3.14087 0.00001 -0.00006 0.00000 -0.00006 3.14081 D119 -3.13248 -0.00000 0.00025 0.00000 0.00025 -3.13223 D120 0.00867 0.00001 0.00014 0.00000 0.00014 0.00881 D121 -0.01239 -0.00003 0.00025 0.00000 0.00025 -0.01214 D122 -3.13695 -0.00001 0.00014 0.00000 0.00014 -3.13680 D123 3.10967 0.00002 -0.00046 0.00000 -0.00046 3.10922 D124 -0.01488 0.00004 -0.00056 0.00000 -0.00056 -0.01544 D125 0.00709 0.00001 -0.00009 0.00000 -0.00009 0.00700 D126 3.14148 -0.00000 -0.00011 0.00000 -0.00011 3.14136 D127 -3.13405 -0.00000 0.00002 0.00000 0.00002 -3.13404 D128 0.00033 -0.00002 -0.00000 0.00000 -0.00000 0.00033 D129 -0.00076 0.00001 -0.00006 0.00000 -0.00006 -0.00082 D130 -3.13514 0.00002 -0.00003 0.00000 -0.00003 -3.13517 D131 3.12361 -0.00002 0.00005 0.00000 0.00005 3.12366 D132 -0.01077 -0.00000 0.00007 0.00000 0.00007 -0.01070 D133 -3.05429 0.00006 0.00188 0.00000 0.00188 -3.05241 D134 0.06824 0.00004 0.00129 0.00000 0.00129 0.06952 D135 -0.02865 -0.00000 -0.00029 0.00000 -0.00029 -0.02894 D136 3.09388 -0.00002 -0.00088 0.00000 -0.00088 3.09300 D137 3.05055 -0.00000 -0.00214 0.00000 -0.00214 3.04841 D138 -0.07535 -0.00002 -0.00233 0.00000 -0.00233 -0.07768 D139 0.02807 -0.00001 0.00026 0.00000 0.00026 0.02833 D140 -3.09783 -0.00003 0.00007 0.00000 0.00007 -3.09776 D141 0.01072 0.00001 0.00012 0.00000 0.00012 0.01084 D142 -3.13716 0.00001 -0.00005 0.00000 -0.00005 -3.13721 D143 -3.11198 0.00003 0.00071 0.00000 0.00071 -3.11127 D144 0.02332 0.00002 0.00054 0.00000 0.00054 0.02387 D145 -0.00973 0.00001 -0.00007 0.00000 -0.00007 -0.00979 D146 3.14138 0.00001 -0.00005 0.00000 -0.00005 3.14133 D147 3.11611 0.00003 0.00013 0.00000 0.00013 3.11624 D148 -0.01597 0.00004 0.00014 0.00000 0.00014 -0.01582 D149 0.00794 -0.00001 0.00008 0.00000 0.00008 0.00802 D150 3.13848 -0.00001 -0.00007 0.00000 -0.00007 3.13841 D151 -3.12734 -0.00000 0.00025 0.00000 0.00025 -3.12709 D152 0.00320 -0.00000 0.00010 0.00000 0.00010 0.00330 D153 -0.00845 -0.00000 -0.00010 0.00000 -0.00010 -0.00856 D154 -3.13898 -0.00000 0.00005 0.00000 0.00005 -3.13893 D155 3.12357 -0.00000 -0.00012 0.00000 -0.00012 3.12346 D156 -0.00695 -0.00000 0.00003 0.00000 0.00003 -0.00692 D157 3.10497 0.00000 0.00094 0.00000 0.00094 3.10591 D158 -0.05711 0.00001 0.00112 0.00000 0.00112 -0.05599 D159 -0.00464 0.00002 -0.00009 0.00000 -0.00009 -0.00473 D160 3.11646 0.00003 0.00009 0.00000 0.00009 3.11655 D161 -3.09813 0.00001 -0.00079 0.00000 -0.00079 -3.09892 D162 0.07970 -0.00001 -0.00013 0.00000 -0.00013 0.07957 D163 0.01208 -0.00003 0.00022 0.00000 0.00022 0.01230 D164 -3.09327 -0.00005 0.00088 0.00000 0.00088 -3.09239 D165 -0.00546 0.00001 -0.00011 0.00000 -0.00011 -0.00558 D166 3.13343 -0.00001 0.00000 0.00000 0.00000 3.13343 D167 -3.12666 0.00000 -0.00030 0.00000 -0.00030 -3.12696 D168 0.01223 -0.00001 -0.00018 0.00000 -0.00018 0.01205 D169 -0.00945 0.00001 -0.00015 0.00000 -0.00015 -0.00960 D170 -3.13868 0.00001 -0.00018 0.00000 -0.00018 -3.13886 D171 3.09546 0.00003 -0.00082 0.00000 -0.00082 3.09464 D172 -0.03376 0.00003 -0.00085 0.00000 -0.00085 -0.03461 D173 0.00817 -0.00003 0.00018 0.00000 0.00018 0.00835 D174 -3.14053 -0.00002 0.00015 0.00000 0.00015 -3.14038 D175 -3.13071 -0.00001 0.00007 0.00000 0.00007 -3.13065 D176 0.00377 -0.00000 0.00003 0.00000 0.00003 0.00380 D177 -0.00073 0.00002 -0.00005 0.00000 -0.00005 -0.00078 D178 -3.13520 0.00001 -0.00001 0.00000 -0.00001 -3.13521 D179 3.12843 0.00002 -0.00003 0.00000 -0.00003 3.12840 D180 -0.00604 0.00001 0.00001 0.00000 0.00001 -0.00603 D181 -3.10891 0.00002 -0.00027 0.00000 -0.00027 -3.10919 D182 0.02021 -0.00007 0.00030 0.00000 0.00030 0.02052 D183 0.01955 0.00001 -0.00044 0.00000 -0.00044 0.01911 D184 -3.13451 -0.00007 0.00013 0.00000 0.00013 -3.13438 D185 3.11481 0.00001 0.00017 0.00000 0.00017 3.11498 D186 -0.01464 0.00002 0.00042 0.00000 0.00042 -0.01422 D187 -0.01437 0.00002 0.00032 0.00000 0.00032 -0.01405 D188 3.13936 0.00003 0.00057 0.00000 0.00057 3.13993 D189 -0.00686 -0.00004 0.00024 0.00000 0.00024 -0.00662 D190 3.13522 -0.00004 0.00042 0.00000 0.00042 3.13564 D191 -3.13614 0.00005 -0.00033 0.00000 -0.00033 -3.13646 D192 0.00595 0.00004 -0.00015 0.00000 -0.00015 0.00580 D193 -0.00358 -0.00002 0.00000 0.00000 0.00000 -0.00358 D194 -3.13662 -0.00002 0.00007 0.00000 0.00007 -3.13655 D195 3.12595 -0.00003 -0.00024 0.00000 -0.00024 3.12571 D196 -0.00709 -0.00003 -0.00018 0.00000 -0.00018 -0.00727 D197 -0.01128 0.00004 0.00009 0.00000 0.00009 -0.01119 D198 3.13820 0.00002 -0.00008 0.00000 -0.00008 3.13812 D199 3.12982 0.00004 -0.00009 0.00000 -0.00009 3.12973 D200 -0.00388 0.00003 -0.00026 0.00000 -0.00026 -0.00414 D201 0.01645 -0.00001 -0.00021 0.00000 -0.00021 0.01623 D202 -3.13304 0.00001 -0.00004 0.00000 -0.00004 -3.13307 D203 -3.13373 -0.00001 -0.00027 0.00000 -0.00027 -3.13400 D204 -0.00002 0.00000 -0.00010 0.00000 -0.00010 -0.00012 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.100680 0.001800 NO RMS Displacement 0.017807 0.001200 NO Predicted change in Energy=-3.827144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.488812 -0.211110 -1.128074 2 6 0 -0.822807 -0.398750 -2.860781 3 1 0 -0.638764 -1.469256 -2.995418 4 1 0 -1.631492 -0.133771 -3.548136 5 6 0 0.458280 0.386555 -3.185913 6 1 0 0.536183 0.475932 -4.275414 7 1 0 0.397957 1.411011 -2.798055 8 6 0 1.728147 -0.299485 -2.660358 9 1 0 2.611006 0.077654 -3.182989 10 1 0 1.678092 -1.374930 -2.855626 11 15 0 1.986412 -0.039421 -0.831473 12 46 0 0.038222 0.212091 0.515729 13 6 0 -2.270231 -1.844583 -0.875118 14 6 0 -3.503680 -2.180211 -1.446412 15 6 0 -1.555992 -2.812998 -0.153768 16 6 0 -4.018794 -3.467522 -1.292540 17 1 0 -4.065770 -1.433931 -1.998178 18 6 0 -2.069835 -4.100667 -0.009373 19 1 0 -0.608936 -2.543363 0.306995 20 6 0 -3.303360 -4.428379 -0.576198 21 1 0 -4.980010 -3.718531 -1.730943 22 1 0 -1.514199 -4.841751 0.556984 23 1 0 -3.708433 -5.428474 -0.455013 24 6 0 -2.864743 0.973808 -1.321328 25 6 0 -2.797172 1.990710 -2.284456 26 6 0 -3.954925 0.939313 -0.438034 27 6 0 -3.808031 2.947457 -2.373999 28 1 0 -1.953882 2.050350 -2.964829 29 6 0 -4.965361 1.892910 -0.536608 30 1 0 -4.006104 0.182908 0.335884 31 6 0 -4.896457 2.897834 -1.502680 32 1 0 -3.742882 3.729937 -3.123965 33 1 0 -5.799532 1.855421 0.156722 34 1 0 -5.683358 3.642736 -1.572161 35 6 0 2.996122 -1.479329 -0.340662 36 6 0 2.531742 -2.767348 -0.649177 37 6 0 4.139324 -1.336026 0.454429 38 6 0 3.219290 -3.892047 -0.199108 39 1 0 1.620436 -2.896566 -1.227202 40 6 0 4.824886 -2.464602 0.903840 41 1 0 4.481218 -0.345768 0.731322 42 6 0 4.371699 -3.742169 0.575457 43 1 0 2.853089 -4.883847 -0.447290 44 1 0 5.710622 -2.342925 1.519801 45 1 0 4.906804 -4.618122 0.929334 46 6 0 3.111057 1.402180 -0.811818 47 6 0 4.333243 1.380965 -1.501968 48 6 0 2.728916 2.561877 -0.125757 49 6 0 5.156639 2.504494 -1.509787 50 1 0 4.651072 0.479572 -2.018208 51 6 0 3.552010 3.689017 -0.143075 52 1 0 1.807467 2.561887 0.444527 53 6 0 4.763356 3.662446 -0.833411 54 1 0 6.104033 2.477126 -2.039831 55 1 0 3.248789 4.582588 0.393724 56 1 0 5.405139 4.538494 -0.840747 57 6 0 -1.584315 0.523636 1.719634 58 6 0 -2.297449 -0.510984 2.331916 59 6 0 -2.003665 1.843640 1.922343 60 6 0 -3.423998 -0.233115 3.114421 61 1 0 -1.990037 -1.542280 2.196933 62 6 0 -3.123548 2.124095 2.707388 63 1 0 -1.462480 2.662404 1.456900 64 6 0 -3.844411 1.084759 3.299011 65 1 0 -3.970940 -1.049719 3.579298 66 1 0 -3.437684 3.154966 2.850208 67 1 0 -4.720751 1.300699 3.903722 68 35 0 1.538444 0.467326 2.514418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139095 0.0699154 0.0635886 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5587.3132967337 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5587.0918246557 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25019 LenP2D= 76264. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002043 0.000025 0.000974 Ang= 0.26 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36237135 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25019 LenP2D= 76264. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000104914 -0.000102980 -0.000192424 2 6 -0.000097737 0.000235783 -0.000085573 3 1 -0.000122584 -0.000004914 0.000007447 4 1 0.000071833 -0.000050181 -0.000024679 5 6 0.000214804 -0.000194161 0.000169765 6 1 -0.000050763 -0.000023400 0.000082804 7 1 0.000010298 0.000038540 -0.000008580 8 6 -0.000201949 -0.000013880 -0.000130299 9 1 -0.000103594 0.000051078 -0.000084547 10 1 0.000085710 0.000115011 -0.000001517 11 15 -0.000182767 -0.000280046 -0.000038287 12 46 0.000496473 0.000672701 0.000276021 13 6 -0.000433482 -0.000213071 -0.000173930 14 6 0.000271452 0.000019865 0.000212109 15 6 -0.000059336 0.000123838 -0.000117066 16 6 0.000109916 0.000240384 -0.000036965 17 1 0.000053715 0.000028137 -0.000062683 18 6 0.000241209 -0.000108731 0.000087919 19 1 -0.000042794 -0.000017054 0.000012391 20 6 -0.000279576 -0.000120398 -0.000091714 21 1 -0.000023256 -0.000049743 0.000019828 22 1 -0.000009093 0.000001299 -0.000010290 23 1 0.000015294 0.000003374 0.000014971 24 6 0.000157108 0.000038707 -0.000070297 25 6 -0.000118424 0.000005277 -0.000012361 26 6 -0.000047428 0.000105016 -0.000136300 27 6 -0.000032500 0.000055320 -0.000022514 28 1 0.000005834 0.000001801 -0.000046148 29 6 0.000074943 0.000018639 0.000125183 30 1 -0.000039292 -0.000136209 0.000095835 31 6 0.000006767 -0.000017826 0.000037174 32 1 0.000021928 -0.000002565 0.000010683 33 1 -0.000026963 0.000005996 -0.000030667 34 1 -0.000000981 0.000002956 -0.000029098 35 6 0.000339236 -0.000071439 0.000271165 36 6 -0.000150269 0.000098669 -0.000125774 37 6 0.000025543 0.000162573 -0.000197358 38 6 -0.000038740 -0.000066031 -0.000013274 39 1 -0.000055367 -0.000138795 0.000071826 40 6 -0.000004667 0.000044396 0.000010193 41 1 -0.000039689 -0.000106524 0.000136359 42 6 0.000035742 -0.000045878 0.000050691 43 1 -0.000011749 0.000006477 0.000017214 44 1 0.000012177 -0.000004322 -0.000029313 45 1 -0.000000493 -0.000003746 -0.000001515 46 6 0.000083720 0.000066234 -0.000429138 47 6 -0.000063579 -0.000025392 0.000114675 48 6 -0.000155124 -0.000056354 0.000224087 49 6 0.000057050 0.000016708 0.000068722 50 1 0.000103350 -0.000070714 0.000070422 51 6 -0.000007621 0.000047288 -0.000022759 52 1 0.000120862 0.000084812 -0.000061522 53 6 0.000021011 -0.000036610 -0.000012660 54 1 0.000003925 0.000000678 -0.000010008 55 1 -0.000013071 -0.000008491 0.000006613 56 1 -0.000003600 -0.000017163 -0.000007591 57 6 -0.000410897 -0.000097099 -0.000064779 58 6 -0.000111203 -0.000200051 -0.000173276 59 6 -0.000094419 -0.000077851 0.000112788 60 6 -0.000001648 -0.000006998 0.000069286 61 1 0.000001403 -0.000045675 0.000253469 62 6 0.000145992 -0.000012229 -0.000080805 63 1 -0.000016721 0.000111047 0.000021735 64 6 0.000037943 0.000003401 -0.000042591 65 1 0.000024439 0.000004910 0.000048736 66 1 -0.000043389 -0.000006787 0.000007272 67 1 0.000001075 -0.000022771 -0.000024648 68 35 0.000139098 0.000045167 -0.000004435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672701 RMS 0.000126302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672149 RMS 0.000091420 Search for a local minimum. Step number 79 out of a maximum of 408 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 68 69 70 71 72 73 74 77 78 79 DE= -2.16D-06 DEPred=-3.83D-06 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 3.5434D-01 2.3249D-01 Trust test= 5.65D-01 RLast= 7.75D-02 DXMaxT set to 2.32D-01 ITU= 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 ITU= -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00058 0.00167 0.00245 0.00248 Eigenvalues --- 0.00553 0.00676 0.00772 0.01144 0.01279 Eigenvalues --- 0.01392 0.01556 0.01617 0.01675 0.01743 Eigenvalues --- 0.01916 0.01989 0.02002 0.02040 0.02062 Eigenvalues --- 0.02065 0.02078 0.02083 0.02087 0.02100 Eigenvalues --- 0.02105 0.02116 0.02118 0.02123 0.02128 Eigenvalues --- 0.02132 0.02135 0.02136 0.02140 0.02142 Eigenvalues --- 0.02142 0.02145 0.02147 0.02149 0.02154 Eigenvalues --- 0.02155 0.02160 0.02167 0.02170 0.02177 Eigenvalues --- 0.02184 0.02188 0.02197 0.02215 0.02250 Eigenvalues --- 0.02278 0.02363 0.02410 0.02449 0.02521 Eigenvalues --- 0.02921 0.03118 0.03625 0.04058 0.04397 Eigenvalues --- 0.04601 0.04788 0.05187 0.05696 0.06111 Eigenvalues --- 0.07072 0.07915 0.08205 0.08553 0.08608 Eigenvalues --- 0.08818 0.09160 0.09370 0.10536 0.11050 Eigenvalues --- 0.11585 0.12440 0.13267 0.14426 0.14849 Eigenvalues --- 0.15651 0.15713 0.15879 0.15947 0.15956 Eigenvalues --- 0.15974 0.15988 0.15991 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16020 0.16035 0.16067 0.16089 0.16104 Eigenvalues --- 0.16130 0.16232 0.16409 0.16577 0.16634 Eigenvalues --- 0.16884 0.17330 0.18640 0.20061 0.21346 Eigenvalues --- 0.21670 0.21880 0.21939 0.21967 0.22011 Eigenvalues --- 0.22023 0.22027 0.22046 0.22063 0.22119 Eigenvalues --- 0.22198 0.22721 0.22941 0.23349 0.23498 Eigenvalues --- 0.23575 0.23755 0.24068 0.24670 0.24931 Eigenvalues --- 0.25905 0.27056 0.27685 0.27964 0.29124 Eigenvalues --- 0.33504 0.33934 0.34070 0.34148 0.34230 Eigenvalues --- 0.34345 0.34543 0.34773 0.35002 0.35041 Eigenvalues --- 0.35067 0.35096 0.35116 0.35141 0.35187 Eigenvalues --- 0.35241 0.35266 0.35267 0.35269 0.35283 Eigenvalues --- 0.35329 0.35454 0.35472 0.35475 0.35495 Eigenvalues --- 0.35628 0.35895 0.35968 0.36212 0.36447 Eigenvalues --- 0.36837 0.38999 0.40880 0.41389 0.41553 Eigenvalues --- 0.41811 0.41891 0.41922 0.42030 0.42278 Eigenvalues --- 0.42535 0.43050 0.44086 0.44930 0.45231 Eigenvalues --- 0.45307 0.45483 0.45553 0.45725 0.45773 Eigenvalues --- 0.45994 0.46097 0.46238 0.46250 0.46320 Eigenvalues --- 0.46409 0.46443 0.46629 0.46717 0.46777 Eigenvalues --- 0.47083 0.51127 1.60205 Eigenvalue 1 is 5.36D-05 Eigenvector: D81 D82 D59 D65 D62 1 0.43872 0.41837 -0.33622 -0.29818 -0.29421 D56 D15 D53 D12 D57 1 -0.15721 0.15495 -0.15343 0.15288 -0.15152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.66221806D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40192 -0.69310 0.96896 -0.20893 0.53115 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08293731 RMS(Int)= 0.00149342 Iteration 2 RMS(Cart)= 0.00486041 RMS(Int)= 0.00014740 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00014668 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52577 0.00012 -0.00037 -0.00048 -0.00078 3.52499 R2 4.31463 -0.00030 -0.00082 -0.00096 -0.00202 4.31262 R3 3.45507 -0.00007 -0.00026 0.00029 0.00003 3.45510 R4 3.45079 0.00007 -0.00055 0.00025 -0.00030 3.45049 R5 2.06835 0.00002 0.00012 0.00010 0.00022 2.06857 R6 2.06719 0.00001 0.00017 0.00004 0.00021 2.06740 R7 2.90527 -0.00014 0.00031 -0.00055 -0.00009 2.90518 R8 2.07101 0.00005 0.00005 0.00006 0.00011 2.07112 R9 2.07318 0.00003 -0.00005 0.00006 0.00001 2.07319 R10 2.90270 0.00000 0.00172 -0.00094 0.00117 2.90386 R11 2.06561 0.00009 0.00031 -0.00006 0.00025 2.06587 R12 2.06769 -0.00007 0.00006 -0.00013 -0.00006 2.06763 R13 3.52481 -0.00012 -0.00180 -0.00075 -0.00246 3.52235 R14 4.50122 -0.00006 0.00210 0.00001 0.00186 4.50308 R15 3.45036 0.00011 -0.00052 -0.00025 -0.00077 3.44959 R16 3.45537 -0.00007 0.00033 0.00016 0.00050 3.45587 R17 3.86313 -0.00037 0.00015 -0.00156 -0.00142 3.86171 R18 4.74715 -0.00010 -0.00102 -0.00075 -0.00177 4.74538 R19 2.64590 0.00032 0.00077 0.00003 0.00080 2.64670 R20 2.65122 -0.00002 -0.00049 -0.00022 -0.00071 2.65051 R21 2.63628 -0.00007 -0.00013 -0.00017 -0.00030 2.63598 R22 2.05044 0.00005 0.00011 -0.00014 -0.00003 2.05041 R23 2.63410 0.00011 0.00002 0.00021 0.00024 2.63434 R24 2.05444 0.00003 -0.00029 0.00013 -0.00016 2.05428 R25 2.63767 0.00018 0.00037 0.00008 0.00045 2.63812 R26 2.05202 -0.00002 -0.00005 0.00000 -0.00004 2.05198 R27 2.63904 -0.00015 -0.00039 -0.00014 -0.00053 2.63851 R28 2.05163 0.00000 0.00001 0.00000 0.00002 2.05165 R29 2.05186 0.00001 0.00002 -0.00001 0.00001 2.05188 R30 2.64985 0.00004 0.00000 -0.00001 -0.00001 2.64984 R31 2.65229 -0.00008 0.00016 0.00008 0.00024 2.65253 R32 2.63562 0.00002 0.00011 -0.00001 0.00010 2.63572 R33 2.05068 -0.00003 -0.00025 0.00011 -0.00014 2.05054 R34 2.63211 0.00001 -0.00005 0.00009 0.00004 2.63215 R35 2.04730 0.00011 0.00014 0.00042 0.00055 2.04785 R36 2.63638 0.00002 0.00002 0.00001 0.00003 2.63641 R37 2.05187 -0.00000 -0.00000 0.00001 0.00000 2.05187 R38 2.63745 0.00002 0.00007 0.00002 0.00009 2.63754 R39 2.05099 -0.00001 -0.00002 -0.00003 -0.00005 2.05094 R40 2.05183 0.00001 0.00002 -0.00001 0.00001 2.05184 R41 2.65224 0.00001 -0.00084 -0.00015 -0.00098 2.65125 R42 2.64536 0.00006 0.00139 -0.00005 0.00134 2.64670 R43 2.63224 0.00008 0.00055 0.00011 0.00066 2.63290 R44 2.05389 -0.00005 -0.00074 0.00035 -0.00039 2.05350 R45 2.63591 -0.00001 -0.00054 0.00003 -0.00051 2.63540 R46 2.04769 -0.00014 -0.00037 -0.00006 -0.00043 2.04726 R47 2.63917 -0.00008 -0.00051 0.00000 -0.00052 2.63865 R48 2.05222 0.00000 -0.00001 -0.00004 -0.00005 2.05216 R49 2.63574 -0.00001 0.00030 -0.00005 0.00024 2.63598 R50 2.05167 0.00001 0.00000 0.00002 0.00002 2.05169 R51 2.05178 0.00000 0.00003 -0.00004 -0.00001 2.05177 R52 2.65269 -0.00004 0.00002 0.00008 0.00010 2.65279 R53 2.64670 -0.00014 -0.00030 -0.00045 -0.00075 2.64595 R54 2.63233 -0.00008 -0.00000 -0.00008 -0.00008 2.63225 R55 2.05279 0.00007 0.00012 0.00009 0.00021 2.05300 R56 2.63766 0.00003 -0.00011 0.00020 0.00009 2.63775 R57 2.04780 0.00011 0.00047 0.00014 0.00061 2.04841 R58 2.64089 0.00002 -0.00000 0.00010 0.00009 2.64099 R59 2.05212 -0.00001 -0.00003 0.00002 -0.00000 2.05211 R60 2.63522 0.00001 0.00003 -0.00001 0.00002 2.63524 R61 2.05152 -0.00001 0.00001 -0.00001 -0.00000 2.05152 R62 2.05225 -0.00000 -0.00002 -0.00000 -0.00002 2.05222 R63 2.64149 0.00011 0.00028 0.00024 0.00052 2.64200 R64 2.64518 -0.00007 0.00024 -0.00019 0.00005 2.64523 R65 2.64470 -0.00002 0.00006 -0.00033 -0.00027 2.64443 R66 2.04954 0.00020 0.00013 0.00004 0.00017 2.04971 R67 2.63824 0.00017 0.00014 0.00009 0.00023 2.63847 R68 2.05268 0.00010 0.00003 0.00000 0.00003 2.05271 R69 2.63724 0.00009 -0.00000 0.00018 0.00018 2.63742 R70 2.05459 0.00001 0.00006 -0.00004 0.00002 2.05461 R71 2.63878 0.00009 0.00012 -0.00002 0.00010 2.63888 R72 2.05431 -0.00002 -0.00003 -0.00003 -0.00006 2.05425 R73 2.05301 0.00002 0.00004 -0.00002 0.00002 2.05303 A1 2.03590 0.00001 -0.00102 -0.00009 -0.00142 2.03448 A2 1.76318 0.00013 0.00028 -0.00033 -0.00010 1.76307 A3 1.80899 -0.00006 0.00217 -0.00106 0.00140 1.81039 A4 1.93033 -0.00021 0.00569 0.00151 0.00735 1.93768 A5 2.04864 0.00007 -0.00637 -0.00020 -0.00656 2.04208 A6 1.84661 0.00010 0.00004 0.00009 0.00003 1.84664 A7 1.84692 0.00002 -0.00054 -0.00053 -0.00110 1.84581 A8 1.87055 -0.00007 -0.00115 0.00050 -0.00074 1.86981 A9 2.02916 0.00006 0.00266 -0.00032 0.00253 2.03169 A10 1.85868 0.00003 0.00020 0.00027 0.00050 1.85919 A11 1.91077 -0.00011 -0.00081 -0.00074 -0.00170 1.90907 A12 1.93842 0.00007 -0.00052 0.00082 0.00033 1.93875 A13 1.88718 0.00009 -0.00146 0.00053 -0.00102 1.88616 A14 1.93521 -0.00001 0.00039 0.00041 0.00074 1.93595 A15 1.96968 -0.00010 0.00376 -0.00167 0.00235 1.97203 A16 1.85377 -0.00000 -0.00031 0.00029 0.00002 1.85379 A17 1.89420 -0.00002 -0.00158 0.00013 -0.00154 1.89266 A18 1.91937 0.00005 -0.00112 0.00043 -0.00075 1.91862 A19 1.92840 0.00008 -0.00027 0.00070 0.00038 1.92878 A20 1.91782 -0.00013 -0.00142 -0.00096 -0.00236 1.91547 A21 1.96890 0.00000 -0.00226 -0.00055 -0.00276 1.96614 A22 1.86580 0.00003 0.00088 0.00042 0.00131 1.86711 A23 1.88480 -0.00004 0.00046 -0.00036 0.00007 1.88487 A24 1.89479 0.00005 0.00285 0.00082 0.00366 1.89845 A25 2.04433 0.00007 -0.00038 0.00009 -0.00044 2.04390 A26 1.80307 0.00010 0.00446 -0.00082 0.00393 1.80699 A27 1.77790 -0.00019 -0.00316 -0.00257 -0.00568 1.77222 A28 1.96442 -0.00014 0.01971 0.00243 0.02226 1.98669 A29 1.99734 0.00019 -0.01740 -0.00035 -0.01769 1.97965 A30 1.85327 -0.00005 -0.00431 0.00088 -0.00361 1.84966 A31 1.69134 -0.00005 0.00296 -0.00068 0.00312 1.69446 A32 1.49212 -0.00012 0.00214 -0.00055 0.00158 1.49370 A33 3.00782 -0.00009 0.00978 0.00315 0.01395 3.02177 A34 3.08396 0.00023 -0.01228 0.00179 -0.01058 3.07338 A35 1.54307 0.00011 0.00171 -0.00238 0.00039 1.54346 A36 1.56075 0.00004 -0.00717 0.00341 -0.00538 1.55537 A37 2.13438 -0.00002 0.00145 -0.00081 0.00064 2.13502 A38 2.06037 -0.00002 -0.00104 0.00079 -0.00025 2.06012 A39 2.08611 0.00005 -0.00025 0.00005 -0.00020 2.08591 A40 2.09609 -0.00007 -0.00019 0.00013 -0.00006 2.09603 A41 2.09321 0.00003 0.00060 -0.00060 0.00000 2.09322 A42 2.09379 0.00004 -0.00042 0.00046 0.00004 2.09383 A43 2.09815 -0.00004 0.00048 -0.00012 0.00036 2.09851 A44 2.08311 0.00004 -0.00048 0.00002 -0.00046 2.08266 A45 2.10173 0.00000 0.00000 0.00009 0.00010 2.10183 A46 2.09737 -0.00003 0.00013 -0.00017 -0.00004 2.09732 A47 2.08935 0.00007 0.00018 0.00025 0.00043 2.08978 A48 2.09647 -0.00004 -0.00031 -0.00008 -0.00038 2.09608 A49 2.09479 0.00001 -0.00017 0.00001 -0.00016 2.09463 A50 2.08973 -0.00002 -0.00004 0.00004 -0.00000 2.08973 A51 2.09856 0.00001 0.00022 -0.00005 0.00016 2.09873 A52 2.09382 0.00008 0.00001 0.00009 0.00010 2.09393 A53 2.09453 -0.00006 -0.00013 -0.00001 -0.00014 2.09439 A54 2.09481 -0.00002 0.00012 -0.00009 0.00004 2.09485 A55 2.10244 -0.00006 0.00129 -0.00021 0.00108 2.10352 A56 2.09754 0.00000 -0.00132 0.00008 -0.00124 2.09630 A57 2.08004 0.00006 0.00015 0.00015 0.00029 2.08033 A58 2.10209 -0.00002 -0.00017 -0.00005 -0.00022 2.10186 A59 2.10359 0.00002 0.00011 -0.00007 0.00004 2.10363 A60 2.07747 -0.00000 0.00006 0.00012 0.00019 2.07766 A61 2.09684 -0.00003 -0.00003 -0.00016 -0.00019 2.09666 A62 2.09835 -0.00009 -0.00047 0.00006 -0.00040 2.09795 A63 2.08781 0.00012 0.00053 0.00011 0.00065 2.08846 A64 2.09550 -0.00003 0.00004 -0.00004 -0.00000 2.09550 A65 2.08887 0.00003 0.00003 0.00005 0.00008 2.08895 A66 2.09881 0.00001 -0.00007 -0.00001 -0.00008 2.09874 A67 2.10149 0.00000 -0.00009 -0.00001 -0.00009 2.10139 A68 2.08140 0.00000 0.00002 0.00002 0.00005 2.08145 A69 2.10017 -0.00001 0.00006 -0.00003 0.00003 2.10020 A70 2.09028 0.00002 0.00010 0.00008 0.00018 2.09047 A71 2.09561 -0.00001 -0.00002 0.00000 -0.00002 2.09559 A72 2.09727 -0.00002 -0.00008 -0.00009 -0.00017 2.09710 A73 2.07335 0.00055 0.00787 0.00100 0.00884 2.08219 A74 2.12182 -0.00043 -0.00710 -0.00097 -0.00809 2.11373 A75 2.08175 -0.00012 -0.00058 -0.00013 -0.00071 2.08103 A76 2.10210 0.00005 0.00034 0.00003 0.00038 2.10247 A77 2.09837 0.00014 0.00140 0.00032 0.00171 2.10008 A78 2.08255 -0.00019 -0.00170 -0.00033 -0.00204 2.08052 A79 2.09618 0.00006 0.00016 0.00011 0.00027 2.09646 A80 2.09019 0.00005 0.00058 -0.00018 0.00039 2.09059 A81 2.09671 -0.00012 -0.00074 0.00006 -0.00068 2.09603 A82 2.09422 0.00004 0.00022 0.00006 0.00028 2.09450 A83 2.09108 -0.00001 -0.00036 -0.00013 -0.00049 2.09059 A84 2.09787 -0.00002 0.00015 0.00007 0.00022 2.09808 A85 2.10082 0.00003 0.00020 0.00001 0.00022 2.10104 A86 2.08642 -0.00003 -0.00033 -0.00008 -0.00042 2.08601 A87 2.09590 -0.00000 0.00013 0.00007 0.00020 2.09610 A88 2.09092 -0.00005 -0.00031 -0.00012 -0.00043 2.09048 A89 2.09538 0.00003 0.00021 0.00011 0.00032 2.09571 A90 2.09683 0.00003 0.00010 0.00001 0.00011 2.09694 A91 2.11567 -0.00067 -0.00000 -0.00157 -0.00158 2.11409 A92 2.08318 0.00054 0.00003 0.00102 0.00104 2.08422 A93 2.08392 0.00013 -0.00003 0.00044 0.00041 2.08433 A94 2.10044 -0.00002 -0.00007 -0.00017 -0.00023 2.10021 A95 2.09547 -0.00012 -0.00034 -0.00045 -0.00080 2.09467 A96 2.08710 0.00014 0.00043 0.00062 0.00104 2.08814 A97 2.09633 -0.00009 0.00023 -0.00026 -0.00003 2.09630 A98 2.08266 0.00011 -0.00027 0.00015 -0.00012 2.08253 A99 2.10360 -0.00002 0.00008 0.00020 0.00028 2.10388 A100 2.09353 -0.00005 0.00001 -0.00015 -0.00014 2.09339 A101 2.09221 0.00003 -0.00001 0.00022 0.00021 2.09242 A102 2.09744 0.00002 -0.00000 -0.00007 -0.00007 2.09737 A103 2.09786 -0.00001 -0.00018 -0.00003 -0.00021 2.09765 A104 2.08729 0.00001 0.00023 0.00016 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D176 0.00380 0.00000 -0.00041 -0.00021 -0.00061 0.00319 D177 -0.00078 0.00002 0.00025 0.00067 0.00091 0.00014 D178 -3.13521 0.00001 0.00051 0.00038 0.00089 -3.13432 D179 3.12840 0.00003 -0.00003 0.00084 0.00081 3.12921 D180 -0.00603 0.00001 0.00023 0.00055 0.00078 -0.00525 D181 -3.10919 0.00002 0.00211 0.00006 0.00217 -3.10702 D182 0.02052 -0.00008 -0.00012 -0.00131 -0.00143 0.01908 D183 0.01911 0.00002 0.00164 0.00025 0.00189 0.02100 D184 -3.13438 -0.00008 -0.00059 -0.00112 -0.00171 -3.13608 D185 3.11498 0.00001 -0.00201 0.00095 -0.00107 3.11392 D186 -0.01422 0.00002 -0.00339 0.00106 -0.00233 -0.01655 D187 -0.01405 0.00002 -0.00158 0.00081 -0.00077 -0.01482 D188 3.13993 0.00003 -0.00296 0.00092 -0.00203 3.13790 D189 -0.00662 -0.00005 -0.00079 -0.00124 -0.00203 -0.00865 D190 3.13564 -0.00005 -0.00092 -0.00111 -0.00203 3.13361 D191 -3.13646 0.00005 0.00141 0.00012 0.00153 -3.13494 D192 0.00580 0.00005 0.00127 0.00025 0.00152 0.00732 D193 -0.00358 -0.00002 0.00066 -0.00089 -0.00023 -0.00381 D194 -3.13655 -0.00002 -0.00029 -0.00076 -0.00105 -3.13761 D195 3.12571 -0.00003 0.00203 -0.00101 0.00103 3.12674 D196 -0.00727 -0.00003 0.00109 -0.00088 0.00021 -0.00706 D197 -0.01119 0.00004 -0.00016 0.00116 0.00100 -0.01019 D198 3.13812 0.00003 0.00056 0.00082 0.00138 3.13950 D199 3.12973 0.00005 -0.00003 0.00103 0.00100 3.13073 D200 -0.00414 0.00003 0.00070 0.00069 0.00139 -0.00276 D201 0.01623 -0.00001 0.00023 -0.00010 0.00012 0.01636 D202 -3.13307 0.00001 -0.00050 0.00023 -0.00027 -3.13334 D203 -3.13400 -0.00001 0.00118 -0.00023 0.00094 -3.13306 D204 -0.00012 0.00000 0.00045 0.00011 0.00055 0.00043 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.484108 0.001800 NO RMS Displacement 0.087279 0.001200 NO Predicted change in Energy=-3.992645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.490784 -0.204714 -1.131389 2 6 0 -0.820142 -0.360648 -2.865005 3 1 0 -0.643148 -1.429673 -3.020232 4 1 0 -1.625289 -0.076053 -3.548837 5 6 0 0.468242 0.419724 -3.172480 6 1 0 0.549425 0.526798 -4.260202 7 1 0 0.415609 1.437965 -2.767505 8 6 0 1.733509 -0.284010 -2.657524 9 1 0 2.619634 0.095414 -3.173207 10 1 0 1.673651 -1.355377 -2.871380 11 15 0 1.989341 -0.051285 -0.825943 12 46 0 0.037438 0.148786 0.526238 13 6 0 -2.315375 -1.823941 -0.928795 14 6 0 -3.562947 -2.105731 -1.499548 15 6 0 -1.623759 -2.835095 -0.245787 16 6 0 -4.113885 -3.381779 -1.381611 17 1 0 -4.107995 -1.326190 -2.021594 18 6 0 -2.173849 -4.111342 -0.136619 19 1 0 -0.665002 -2.607735 0.213378 20 6 0 -3.420852 -4.385074 -0.701896 21 1 0 -5.085251 -3.591582 -1.819242 22 1 0 -1.635285 -4.885618 0.401120 23 1 0 -3.853982 -5.376354 -0.608425 24 6 0 -2.834534 1.020636 -1.295210 25 6 0 -2.742760 2.056782 -2.235549 26 6 0 -3.924089 0.993312 -0.410690 27 6 0 -3.730351 3.039399 -2.302560 28 1 0 -1.899076 2.110662 -2.915797 29 6 0 -4.911734 1.972475 -0.487516 30 1 0 -3.993373 0.219902 0.345213 31 6 0 -4.819174 2.996513 -1.431352 32 1 0 -3.647296 3.836230 -3.035453 33 1 0 -5.745880 1.940082 0.206060 34 1 0 -5.587812 3.761658 -1.483150 35 6 0 3.066352 -1.450842 -0.363835 36 6 0 2.693659 -2.753455 -0.728060 37 6 0 4.178238 -1.264613 0.467206 38 6 0 3.440290 -3.848209 -0.297645 39 1 0 1.809462 -2.921135 -1.337095 40 6 0 4.922624 -2.362921 0.896746 41 1 0 4.449384 -0.265826 0.787492 42 6 0 4.560477 -3.654192 0.513056 43 1 0 3.144905 -4.851316 -0.590605 44 1 0 5.782551 -2.207387 1.541026 45 1 0 5.141318 -4.506730 0.851658 46 6 0 3.053429 1.435621 -0.791170 47 6 0 4.280156 1.466225 -1.472972 48 6 0 2.617505 2.577438 -0.107996 49 6 0 5.055431 2.623457 -1.474521 50 1 0 4.638113 0.578985 -1.987698 51 6 0 3.392492 3.738319 -0.118606 52 1 0 1.690252 2.539219 0.452125 53 6 0 4.609065 3.763032 -0.799782 54 1 0 6.006867 2.636666 -1.997818 55 1 0 3.048200 4.618116 0.416169 56 1 0 5.213740 4.665107 -0.801172 57 6 0 -1.581001 0.435989 1.740397 58 6 0 -2.308247 -0.614084 2.308826 59 6 0 -1.983851 1.751648 1.997656 60 6 0 -3.433302 -0.354727 3.099537 61 1 0 -2.014869 -1.642896 2.130034 62 6 0 -3.101653 2.013407 2.792284 63 1 0 -1.430824 2.582386 1.568741 64 6 0 -3.837173 0.959635 3.338732 65 1 0 -3.992156 -1.183071 3.528078 66 1 0 -3.401913 3.041493 2.978266 67 1 0 -4.711728 1.161116 3.950986 68 35 0 1.533158 0.383808 2.529595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1137407 0.0697006 0.0635597 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5583.8261729907 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5583.6050501725 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24997 LenP2D= 76209. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999910 -0.013093 -0.000323 -0.003015 Ang= -1.54 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36232347 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 24997 LenP2D= 76209. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000193681 -0.000185204 -0.000083471 2 6 -0.000056292 -0.000003573 0.000022271 3 1 0.000031252 -0.000021231 0.000005679 4 1 0.000011210 -0.000038860 0.000017975 5 6 -0.000074920 0.000005059 0.000052298 6 1 -0.000011791 0.000017046 -0.000022127 7 1 -0.000076287 0.000017688 -0.000009866 8 6 0.000144911 -0.000057136 -0.000000789 9 1 -0.000014265 0.000008431 0.000019154 10 1 -0.000024816 0.000000433 -0.000044477 11 15 0.000199077 -0.000037301 -0.000149397 12 46 0.000115879 0.000567375 -0.000008431 13 6 0.000093776 -0.000001179 0.000145684 14 6 0.000091935 0.000037657 0.000019809 15 6 -0.000057617 0.000017284 0.000025908 16 6 -0.000034437 0.000005979 -0.000029658 17 1 -0.000045949 0.000021387 -0.000016769 18 6 -0.000015596 -0.000023716 -0.000008682 19 1 -0.000122121 -0.000027336 -0.000132548 20 6 -0.000016720 0.000022756 -0.000003140 21 1 0.000001603 -0.000017733 -0.000003709 22 1 0.000008787 0.000003427 0.000007612 23 1 0.000019516 0.000006022 0.000005609 24 6 0.000128928 0.000036942 -0.000045265 25 6 -0.000032471 -0.000023557 0.000048462 26 6 0.000041917 -0.000063531 -0.000021590 27 6 -0.000008304 0.000049688 0.000009955 28 1 0.000038789 0.000007976 -0.000012325 29 6 -0.000024791 0.000061253 0.000031653 30 1 0.000005395 0.000075371 0.000072792 31 6 -0.000008387 -0.000030252 -0.000006535 32 1 -0.000001716 -0.000003181 -0.000014095 33 1 0.000009962 -0.000003643 0.000002404 34 1 0.000014210 0.000007322 0.000005200 35 6 0.000123838 -0.000063521 0.000068031 36 6 -0.000069377 0.000000680 0.000057957 37 6 -0.000004417 -0.000033327 -0.000139597 38 6 -0.000027888 -0.000014393 -0.000008665 39 1 0.000116561 -0.000067412 -0.000023972 40 6 -0.000052492 0.000067877 -0.000039916 41 1 0.000017113 0.000042821 0.000114713 42 6 0.000064380 0.000012831 0.000031144 43 1 -0.000007608 -0.000016217 0.000000823 44 1 0.000007774 -0.000005766 0.000005117 45 1 -0.000004351 -0.000007780 0.000014535 46 6 -0.000089677 0.000007968 0.000035444 47 6 -0.000004208 0.000002326 0.000011713 48 6 0.000043778 0.000045486 0.000050914 49 6 0.000036651 -0.000056377 0.000059927 50 1 0.000025709 -0.000042983 -0.000036072 51 6 -0.000064793 0.000040813 -0.000028425 52 1 -0.000087234 0.000000401 -0.000020480 53 6 0.000040659 -0.000010555 -0.000053394 54 1 0.000003492 0.000005007 -0.000005663 55 1 0.000003055 -0.000008892 0.000002652 56 1 0.000001805 0.000007064 0.000002848 57 6 -0.000050976 -0.000306769 0.000000444 58 6 -0.000102347 0.000085019 -0.000005667 59 6 -0.000092314 -0.000073885 0.000006341 60 6 0.000045712 -0.000061089 -0.000091359 61 1 0.000039195 -0.000009147 -0.000005865 62 6 0.000034713 -0.000036287 -0.000041499 63 1 0.000007039 0.000039636 0.000016332 64 6 0.000005503 0.000008391 0.000059072 65 1 0.000011766 0.000002287 0.000013927 66 1 0.000003507 -0.000001945 -0.000003645 67 1 0.000007572 0.000013866 -0.000006371 68 35 -0.000119121 0.000002213 0.000079062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567375 RMS 0.000069703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247386 RMS 0.000057787 Search for a local minimum. Step number 80 out of a maximum of 408 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 65 67 68 69 70 72 73 74 75 76 77 78 79 80 DE= 4.79D-05 DEPred=-3.99D-05 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.50D-01 DXMaxT set to 1.16D-01 ITU= -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 ITU= 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00042 0.00086 0.00202 0.00305 Eigenvalues --- 0.00348 0.00541 0.00838 0.01134 0.01258 Eigenvalues --- 0.01415 0.01610 0.01660 0.01689 0.01777 Eigenvalues --- 0.01901 0.01967 0.02002 0.02026 0.02050 Eigenvalues --- 0.02074 0.02077 0.02081 0.02084 0.02103 Eigenvalues --- 0.02107 0.02119 0.02123 0.02125 0.02128 Eigenvalues --- 0.02132 0.02135 0.02136 0.02140 0.02142 Eigenvalues --- 0.02145 0.02147 0.02148 0.02152 0.02153 Eigenvalues --- 0.02160 0.02161 0.02166 0.02168 0.02184 Eigenvalues --- 0.02185 0.02188 0.02203 0.02216 0.02269 Eigenvalues --- 0.02290 0.02382 0.02412 0.02461 0.02576 Eigenvalues --- 0.02931 0.03061 0.03547 0.04132 0.04443 Eigenvalues --- 0.04608 0.04729 0.05324 0.05576 0.06076 Eigenvalues --- 0.06753 0.07150 0.08014 0.08286 0.08659 Eigenvalues --- 0.08981 0.09166 0.09746 0.10860 0.11270 Eigenvalues --- 0.11912 0.12392 0.13089 0.13578 0.14489 Eigenvalues --- 0.15603 0.15739 0.15874 0.15926 0.15968 Eigenvalues --- 0.15975 0.15989 0.15991 0.15997 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16024 0.16027 0.16051 0.16068 0.16105 Eigenvalues --- 0.16148 0.16167 0.16437 0.16544 0.16721 Eigenvalues --- 0.17145 0.18049 0.18401 0.20116 0.21376 Eigenvalues --- 0.21484 0.21866 0.21895 0.21955 0.22010 Eigenvalues --- 0.22024 0.22045 0.22055 0.22078 0.22118 Eigenvalues --- 0.22381 0.22588 0.22939 0.23216 0.23551 Eigenvalues --- 0.23671 0.23817 0.24061 0.24575 0.24977 Eigenvalues --- 0.25599 0.26788 0.27120 0.28983 0.29626 Eigenvalues --- 0.32972 0.33802 0.34038 0.34176 0.34247 Eigenvalues --- 0.34338 0.34531 0.34770 0.35002 0.35041 Eigenvalues --- 0.35071 0.35096 0.35115 0.35140 0.35187 Eigenvalues --- 0.35238 0.35265 0.35266 0.35269 0.35283 Eigenvalues --- 0.35310 0.35452 0.35472 0.35487 0.35516 Eigenvalues --- 0.35767 0.35914 0.35943 0.36193 0.36437 Eigenvalues --- 0.37341 0.38285 0.40953 0.41455 0.41577 Eigenvalues --- 0.41788 0.41863 0.41898 0.41994 0.42239 Eigenvalues --- 0.42573 0.43625 0.44369 0.44987 0.45220 Eigenvalues --- 0.45327 0.45435 0.45565 0.45711 0.45750 Eigenvalues --- 0.46004 0.46062 0.46239 0.46275 0.46339 Eigenvalues --- 0.46411 0.46500 0.46540 0.46736 0.46833 Eigenvalues --- 0.48911 0.54108 1.63776 Eigenvalue 1 is 6.71D-05 Eigenvector: D18 D15 D12 D59 D65 1 0.34788 0.34100 0.32835 -0.25117 -0.24793 D82 D81 D62 D69 D67 1 0.24587 0.24318 -0.22819 -0.16327 -0.15041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.06105884D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.21012 0.78988 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09235016 RMS(Int)= 0.00981749 Iteration 2 RMS(Cart)= 0.02360331 RMS(Int)= 0.00047061 Iteration 3 RMS(Cart)= 0.00045784 RMS(Int)= 0.00039012 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00039012 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52499 0.00002 0.00062 -0.00410 -0.00350 3.52148 R2 4.31262 0.00004 0.00159 -0.00585 -0.00415 4.30846 R3 3.45510 -0.00008 -0.00002 0.00201 0.00198 3.45708 R4 3.45049 0.00016 0.00024 -0.00246 -0.00222 3.44827 R5 2.06857 0.00001 -0.00017 0.00068 0.00050 2.06907 R6 2.06740 -0.00001 -0.00016 0.00039 0.00022 2.06763 R7 2.90518 -0.00008 0.00007 -0.00687 -0.00694 2.89824 R8 2.07112 -0.00000 -0.00008 0.00077 0.00069 2.07181 R9 2.07319 0.00002 -0.00001 0.00055 0.00055 2.07373 R10 2.90386 -0.00020 -0.00092 -0.01018 -0.01118 2.89269 R11 2.06587 0.00002 -0.00020 -0.00061 -0.00081 2.06506 R12 2.06763 -0.00004 0.00005 -0.00026 -0.00021 2.06742 R13 3.52235 -0.00008 0.00194 -0.00385 -0.00195 3.52040 R14 4.50308 -0.00020 -0.00147 -0.00160 -0.00299 4.50009 R15 3.44959 -0.00000 0.00061 -0.00478 -0.00418 3.44542 R16 3.45587 0.00005 -0.00039 -0.00210 -0.00249 3.45338 R17 3.86171 0.00003 0.00112 -0.00910 -0.00798 3.85373 R18 4.74538 0.00002 0.00140 -0.00766 -0.00626 4.73912 R19 2.64670 -0.00002 -0.00063 0.00116 0.00053 2.64723 R20 2.65051 0.00005 0.00056 -0.00220 -0.00164 2.64887 R21 2.63598 -0.00004 0.00024 -0.00127 -0.00104 2.63494 R22 2.05041 0.00000 0.00002 -0.00044 -0.00042 2.04999 R23 2.63434 0.00001 -0.00019 0.00149 0.00130 2.63564 R24 2.05428 0.00017 0.00013 -0.00048 -0.00036 2.05392 R25 2.63812 0.00002 -0.00036 0.00107 0.00071 2.63883 R26 2.05198 -0.00000 0.00003 0.00000 0.00004 2.05201 R27 2.63851 0.00004 0.00042 -0.00164 -0.00122 2.63729 R28 2.05165 -0.00001 -0.00001 0.00012 0.00011 2.05176 R29 2.05188 0.00001 -0.00001 -0.00005 -0.00006 2.05181 R30 2.64984 0.00003 0.00001 -0.00024 -0.00024 2.64960 R31 2.65253 -0.00002 -0.00019 0.00047 0.00028 2.65280 R32 2.63572 0.00001 -0.00008 -0.00006 -0.00014 2.63558 R33 2.05054 -0.00003 0.00011 0.00118 0.00129 2.05183 R34 2.63215 0.00002 -0.00003 0.00038 0.00034 2.63250 R35 2.04785 -0.00008 -0.00044 0.00290 0.00246 2.05031 R36 2.63641 -0.00001 -0.00002 0.00014 0.00012 2.63653 R37 2.05187 -0.00000 -0.00000 0.00007 0.00007 2.05194 R38 2.63754 -0.00002 -0.00007 0.00062 0.00055 2.63808 R39 2.05094 0.00001 0.00004 -0.00020 -0.00017 2.05077 R40 2.05184 0.00001 -0.00001 -0.00014 -0.00015 2.05169 R41 2.65125 0.00008 0.00078 -0.00173 -0.00094 2.65032 R42 2.64670 -0.00001 -0.00106 -0.00182 -0.00285 2.64384 R43 2.63290 0.00001 -0.00052 -0.00003 -0.00055 2.63234 R44 2.05350 0.00007 0.00031 0.00233 0.00263 2.05614 R45 2.63540 -0.00004 0.00040 0.00044 0.00085 2.63625 R46 2.04726 -0.00007 0.00034 0.00019 0.00053 2.04779 R47 2.63865 -0.00002 0.00041 0.00066 0.00105 2.63970 R48 2.05216 0.00001 0.00004 -0.00027 -0.00023 2.05194 R49 2.63598 0.00005 -0.00019 -0.00055 -0.00076 2.63522 R50 2.05169 -0.00001 -0.00001 0.00014 0.00012 2.05181 R51 2.05177 0.00001 0.00001 -0.00040 -0.00039 2.05138 R52 2.65279 -0.00008 -0.00008 0.00137 0.00129 2.65409 R53 2.64595 0.00003 0.00059 -0.00388 -0.00329 2.64267 R54 2.63225 -0.00004 0.00006 -0.00024 -0.00017 2.63207 R55 2.05300 -0.00002 -0.00017 0.00144 0.00127 2.05427 R56 2.63775 0.00003 -0.00007 0.00115 0.00108 2.63883 R57 2.04841 -0.00006 -0.00048 0.00010 -0.00038 2.04803 R58 2.64099 0.00005 -0.00007 0.00053 0.00045 2.64144 R59 2.05211 -0.00001 0.00000 0.00009 0.00010 2.05221 R60 2.63524 -0.00006 -0.00002 0.00001 -0.00001 2.63523 R61 2.05152 -0.00000 0.00000 -0.00006 -0.00006 2.05146 R62 2.05222 0.00000 0.00002 -0.00003 -0.00001 2.05221 R63 2.64200 -0.00001 -0.00041 0.00130 0.00089 2.64289 R64 2.64523 -0.00004 -0.00004 -0.00035 -0.00039 2.64484 R65 2.64443 0.00006 0.00021 -0.00250 -0.00229 2.64214 R66 2.04971 -0.00000 -0.00014 0.00002 -0.00012 2.04960 R67 2.63847 0.00008 -0.00018 0.00090 0.00071 2.63919 R68 2.05271 0.00002 -0.00003 0.00010 0.00007 2.05278 R69 2.63742 -0.00004 -0.00014 0.00108 0.00094 2.63836 R70 2.05461 0.00001 -0.00001 -0.00023 -0.00025 2.05436 R71 2.63888 -0.00000 -0.00008 -0.00007 -0.00015 2.63873 R72 2.05425 -0.00000 0.00005 -0.00012 -0.00007 2.05418 R73 2.05303 0.00001 -0.00001 -0.00008 -0.00009 2.05293 A1 2.03448 0.00003 0.00112 0.00111 0.00226 2.03674 A2 1.76307 -0.00008 0.00008 0.00215 0.00227 1.76535 A3 1.81039 -0.00012 -0.00111 -0.00553 -0.00668 1.80370 A4 1.93768 -0.00006 -0.00581 0.00456 -0.00139 1.93629 A5 2.04208 0.00016 0.00518 -0.00582 -0.00053 2.04155 A6 1.84664 0.00003 -0.00002 0.00464 0.00462 1.85127 A7 1.84581 -0.00004 0.00087 -0.00179 -0.00095 1.84487 A8 1.86981 -0.00005 0.00059 0.00239 0.00314 1.87296 A9 2.03169 0.00009 -0.00200 -0.00074 -0.00297 2.02872 A10 1.85919 -0.00000 -0.00040 0.00212 0.00169 1.86088 A11 1.90907 -0.00003 0.00134 -0.00200 -0.00046 1.90861 A12 1.93875 0.00002 -0.00026 0.00025 -0.00009 1.93866 A13 1.88616 0.00008 0.00081 0.00155 0.00222 1.88838 A14 1.93595 0.00013 -0.00058 0.00165 0.00086 1.93681 A15 1.97203 -0.00025 -0.00186 -0.00444 -0.00576 1.96627 A16 1.85379 -0.00005 -0.00001 0.00260 0.00266 1.85645 A17 1.89266 0.00007 0.00122 -0.00360 -0.00245 1.89021 A18 1.91862 0.00003 0.00059 0.00252 0.00286 1.92148 A19 1.92878 -0.00004 -0.00030 -0.00086 -0.00121 1.92757 A20 1.91547 0.00005 0.00186 -0.00497 -0.00280 1.91266 A21 1.96614 0.00002 0.00218 0.00275 0.00447 1.97061 A22 1.86711 -0.00000 -0.00104 0.00271 0.00160 1.86871 A23 1.88487 0.00001 -0.00006 -0.00413 -0.00399 1.88088 A24 1.89845 -0.00004 -0.00289 0.00464 0.00185 1.90030 A25 2.04390 0.00014 0.00035 0.00494 0.00509 2.04899 A26 1.80699 -0.00000 -0.00310 0.00015 -0.00284 1.80415 A27 1.77222 -0.00013 0.00449 -0.00875 -0.00446 1.76775 A28 1.98669 -0.00018 -0.01759 -0.01757 -0.03532 1.95136 A29 1.97965 0.00016 0.01398 0.01089 0.02511 2.00476 A30 1.84966 -0.00000 0.00285 0.01142 0.01439 1.86405 A31 1.69446 -0.00018 -0.00247 -0.00706 -0.00973 1.68473 A32 1.49370 0.00003 -0.00125 0.00148 -0.00292 1.49079 A33 3.02177 0.00013 -0.01102 0.02023 0.00534 3.02711 A34 3.07338 0.00023 0.00836 0.01763 0.02585 3.09923 A35 1.54346 0.00006 -0.00031 -0.02066 -0.01806 1.52539 A36 1.55537 0.00008 0.00425 0.02494 0.02940 1.58477 A37 2.13502 0.00004 -0.00051 -0.00363 -0.00415 2.13087 A38 2.06012 -0.00018 0.00019 0.00544 0.00563 2.06575 A39 2.08591 0.00014 0.00016 -0.00124 -0.00109 2.08482 A40 2.09603 -0.00008 0.00005 0.00170 0.00174 2.09778 A41 2.09322 -0.00001 -0.00000 -0.00289 -0.00289 2.09033 A42 2.09383 0.00009 -0.00003 0.00117 0.00114 2.09497 A43 2.09851 -0.00009 -0.00029 0.00026 -0.00003 2.09848 A44 2.08266 0.00003 0.00036 0.00048 0.00084 2.08349 A45 2.10183 0.00006 -0.00008 -0.00073 -0.00081 2.10102 A46 2.09732 0.00001 0.00003 -0.00109 -0.00106 2.09627 A47 2.08978 0.00001 -0.00034 0.00167 0.00133 2.09111 A48 2.09608 -0.00002 0.00030 -0.00058 -0.00027 2.09581 A49 2.09463 -0.00003 0.00012 0.00049 0.00061 2.09524 A50 2.08973 0.00002 0.00000 -0.00098 -0.00098 2.08875 A51 2.09873 0.00000 -0.00013 0.00049 0.00036 2.09909 A52 2.09393 0.00005 -0.00008 -0.00011 -0.00020 2.09373 A53 2.09439 -0.00005 0.00011 0.00000 0.00012 2.09451 A54 2.09485 -0.00000 -0.00003 0.00012 0.00009 2.09494 A55 2.10352 -0.00011 -0.00085 -0.00182 -0.00267 2.10085 A56 2.09630 0.00013 0.00098 -0.00023 0.00075 2.09705 A57 2.08033 -0.00002 -0.00023 0.00172 0.00147 2.08180 A58 2.10186 0.00003 0.00018 -0.00099 -0.00082 2.10104 A59 2.10363 0.00001 -0.00003 -0.00076 -0.00080 2.10283 A60 2.07766 -0.00004 -0.00015 0.00177 0.00163 2.07929 A61 2.09666 -0.00002 0.00015 -0.00112 -0.00098 2.09567 A62 2.09795 -0.00001 0.00032 -0.00078 -0.00045 2.09750 A63 2.08846 0.00003 -0.00051 0.00195 0.00145 2.08991 A64 2.09550 -0.00002 0.00000 -0.00018 -0.00018 2.09532 A65 2.08895 0.00002 -0.00006 0.00027 0.00020 2.08915 A66 2.09874 0.00001 0.00006 -0.00009 -0.00003 2.09871 A67 2.10139 0.00003 0.00007 -0.00055 -0.00049 2.10090 A68 2.08145 -0.00002 -0.00004 0.00097 0.00093 2.08238 A69 2.10020 -0.00001 -0.00002 -0.00049 -0.00052 2.09969 A70 2.09047 -0.00000 -0.00015 0.00094 0.00079 2.09126 A71 2.09559 0.00000 0.00001 -0.00013 -0.00012 2.09547 A72 2.09710 -0.00000 0.00013 -0.00084 -0.00071 2.09639 A73 2.08219 0.00016 -0.00698 0.00193 -0.00528 2.07692 A74 2.11373 -0.00018 0.00639 -0.00630 -0.00015 2.11358 A75 2.08103 0.00002 0.00056 0.00054 0.00096 2.08200 A76 2.10247 -0.00005 -0.00030 -0.00007 -0.00032 2.10215 A77 2.10008 0.00005 -0.00135 0.00209 0.00072 2.10080 A78 2.08052 -0.00001 0.00161 -0.00194 -0.00035 2.08016 A79 2.09646 0.00001 -0.00022 -0.00022 -0.00039 2.09607 A80 2.09059 -0.00007 -0.00031 0.00046 0.00012 2.09071 A81 2.09603 0.00005 0.00054 -0.00024 0.00027 2.09630 A82 2.09450 0.00000 -0.00022 -0.00006 -0.00029 2.09422 A83 2.09059 0.00001 0.00039 -0.00063 -0.00024 2.09034 A84 2.09808 -0.00002 -0.00017 0.00068 0.00051 2.09859 A85 2.10104 -0.00003 -0.00017 0.00022 0.00005 2.10109 A86 2.08601 0.00002 0.00033 -0.00050 -0.00017 2.08584 A87 2.09610 0.00001 -0.00016 0.00026 0.00010 2.09620 A88 2.09048 0.00003 0.00034 -0.00073 -0.00042 2.09007 A89 2.09571 -0.00003 -0.00026 0.00097 0.00072 2.09643 A90 2.09694 -0.00001 -0.00009 -0.00028 -0.00036 2.09658 A91 2.11409 -0.00014 0.00125 -0.00984 -0.00862 2.10547 A92 2.08422 0.00016 -0.00082 0.00650 0.00565 2.08987 A93 2.08433 -0.00001 -0.00032 0.00282 0.00249 2.08682 A94 2.10021 0.00001 0.00018 -0.00064 -0.00045 2.09976 A95 2.09467 -0.00005 0.00063 -0.00148 -0.00085 2.09382 A96 2.08814 0.00004 -0.00082 0.00218 0.00135 2.08949 A97 2.09630 0.00002 0.00002 -0.00204 -0.00202 2.09428 A98 2.08253 0.00002 0.00010 -0.00059 -0.00052 2.08201 A99 2.10388 -0.00005 -0.00022 0.00306 0.00282 2.10670 A100 2.09339 0.00002 0.00011 -0.00164 -0.00154 2.09186 A101 2.09242 0.00000 -0.00016 0.00120 0.00104 2.09346 A102 2.09737 -0.00002 0.00006 0.00044 0.00050 2.09787 A103 2.09765 -0.00002 0.00017 0.00043 0.00060 2.09825 A104 2.08768 0.00000 -0.00031 0.00046 0.00015 2.08783 A105 2.09778 0.00002 0.00014 -0.00087 -0.00073 2.09705 A106 2.09442 -0.00001 -0.00016 0.00110 0.00093 2.09535 A107 2.09308 0.00001 -0.00004 -0.00024 -0.00027 2.09281 A108 2.09566 -0.00000 0.00020 -0.00086 -0.00065 2.09501 A109 2.15074 -0.00004 0.00200 -0.01676 -0.01476 2.13597 A110 2.05920 0.00007 -0.00218 0.01650 0.01432 2.07352 A111 2.07317 -0.00003 0.00019 0.00025 0.00043 2.07361 A112 2.10451 0.00006 -0.00010 -0.00023 -0.00034 2.10417 A113 2.09982 0.00001 -0.00000 -0.00330 -0.00330 2.09652 A114 2.07875 -0.00007 0.00013 0.00346 0.00360 2.08235 A115 2.10739 -0.00001 -0.00002 -0.00020 -0.00023 2.10716 A116 2.09407 0.00001 -0.00020 -0.00112 -0.00132 2.09276 A117 2.08167 0.00000 0.00021 0.00131 0.00153 2.08320 A118 2.09906 -0.00003 -0.00008 0.00059 0.00050 2.09956 A119 2.08835 0.00001 0.00011 -0.00013 -0.00001 2.08834 A120 2.09578 0.00002 -0.00003 -0.00047 -0.00050 2.09528 A121 2.09777 0.00002 -0.00009 -0.00028 -0.00037 2.09739 A122 2.08956 -0.00000 0.00033 -0.00104 -0.00071 2.08886 A123 2.09583 -0.00002 -0.00025 0.00132 0.00108 2.09691 A124 2.08423 -0.00000 0.00013 -0.00012 0.00000 2.08424 A125 2.09923 0.00001 0.00013 -0.00086 -0.00072 2.09851 A126 2.09969 -0.00001 -0.00025 0.00099 0.00074 2.10043 D1 1.59931 -0.00005 0.00974 -0.00758 0.00198 1.60129 D2 -2.70569 -0.00009 0.00995 -0.00494 0.00485 -2.70083 D3 -0.52432 -0.00004 0.00863 -0.00318 0.00517 -0.51916 D4 -0.50195 0.00006 0.01626 -0.01527 0.00093 -0.50102 D5 1.47624 0.00002 0.01646 -0.01263 0.00381 1.48005 D6 -2.62559 0.00007 0.01515 -0.01086 0.00412 -2.62146 D7 -2.41244 0.00009 0.01658 -0.01932 -0.00279 -2.41523 D8 -0.43425 0.00005 0.01679 -0.01668 0.00008 -0.43416 D9 1.74711 0.00010 0.01547 -0.01492 0.00040 1.74751 D10 -0.08912 -0.00006 -0.01776 -0.01386 -0.03050 -0.11962 D11 3.00238 0.00011 -0.00964 0.00517 -0.00589 2.99648 D12 -2.59050 0.00008 0.11505 0.14719 0.26250 -2.32800 D13 1.91628 -0.00018 -0.02115 -0.00702 -0.02708 1.88919 D14 -1.27541 -0.00001 -0.01303 0.01201 -0.00248 -1.27789 D15 -0.58511 -0.00004 0.11166 0.15403 0.26591 -0.31919 D16 -2.24539 -0.00006 -0.02210 -0.00136 -0.02236 -2.26776 D17 0.84610 0.00011 -0.01397 0.01767 0.00224 0.84834 D18 1.53641 0.00007 0.11071 0.15969 0.27063 1.80704 D19 -1.35513 0.00006 0.01284 -0.05245 -0.03962 -1.39475 D20 1.71582 0.00006 0.01038 -0.04312 -0.03274 1.68308 D21 2.75931 0.00010 0.01434 -0.05731 -0.04295 2.71636 D22 -0.45292 0.00009 0.01188 -0.04798 -0.03607 -0.48899 D23 0.52703 -0.00009 0.01167 -0.05628 -0.04465 0.48239 D24 -2.68520 -0.00010 0.00921 -0.04695 -0.03777 -2.72297 D25 -0.56776 -0.00009 -0.00777 0.03120 0.02340 -0.54436 D26 2.65816 -0.00013 -0.00629 0.03571 0.02938 2.68754 D27 1.69911 -0.00003 -0.00335 0.02356 0.02027 1.71938 D28 -1.35816 -0.00007 -0.00187 0.02807 0.02626 -1.33190 D29 -2.41569 0.00003 -0.00745 0.02931 0.02183 -2.39386 D30 0.81024 -0.00000 -0.00597 0.03382 0.02781 0.83805 D31 -2.80212 -0.00003 0.00246 0.00327 0.00574 -2.79638 D32 -0.77664 0.00003 0.00259 0.00821 0.01074 -0.76591 D33 1.38683 -0.00001 0.00155 0.00948 0.01087 1.39770 D34 1.39116 -0.00002 0.00166 0.00767 0.00937 1.40053 D35 -2.86655 0.00004 0.00180 0.01262 0.01437 -2.85218 D36 -0.70308 0.00000 0.00075 0.01389 0.01450 -0.68858 D37 -0.65622 -0.00000 0.00148 0.00616 0.00763 -0.64859 D38 1.36926 0.00005 0.00161 0.01110 0.01263 1.38189 D39 -2.75046 0.00001 0.00057 0.01237 0.01276 -2.73770 D40 2.80200 -0.00001 0.00146 0.01442 0.01606 2.81806 D41 0.74695 -0.00001 0.00177 0.01466 0.01653 0.76348 D42 -1.37109 -0.00001 0.00268 0.01040 0.01315 -1.35794 D43 0.71149 0.00001 0.00079 0.01771 0.01852 0.73001 D44 -1.34356 0.00000 0.00110 0.01795 0.01899 -1.32457 D45 2.82159 0.00000 0.00200 0.01369 0.01560 2.83719 D46 -1.30823 0.00001 -0.00020 0.01526 0.01515 -1.29308 D47 2.91991 0.00001 0.00011 0.01550 0.01563 2.93554 D48 0.80187 0.00001 0.00101 0.01124 0.01224 0.81411 D49 0.55491 0.00016 -0.01738 -0.02758 -0.04460 0.51031 D50 2.75679 0.00001 -0.04249 -0.04714 -0.08945 2.66734 D51 -1.61069 -0.00003 -0.03891 -0.03773 -0.07635 -1.68704 D52 2.68993 0.00013 -0.01639 -0.02978 -0.04603 2.64390 D53 -1.39138 -0.00002 -0.04149 -0.04934 -0.09088 -1.48225 D54 0.52433 -0.00006 -0.03791 -0.03992 -0.07778 0.44655 D55 -1.57278 0.00011 -0.01915 -0.02636 -0.04531 -1.61809 D56 0.62910 -0.00003 -0.04425 -0.04592 -0.09015 0.53895 D57 2.54480 -0.00008 -0.04067 -0.03650 -0.07706 2.46775 D58 0.07012 0.00001 0.02255 0.02840 0.04979 0.11991 D59 -2.24948 -0.00004 -0.02656 -0.10216 -0.12871 -2.37819 D60 3.14022 0.00008 0.00269 0.02491 0.02927 -3.11369 D61 -2.03987 0.00005 0.04136 0.03926 0.07931 -1.96056 D62 1.92372 0.00000 -0.00776 -0.09131 -0.09919 1.82453 D63 1.03023 0.00012 0.02149 0.03577 0.05880 1.08902 D64 2.12649 0.00007 0.04048 0.02908 0.06844 2.19493 D65 -0.19311 0.00002 -0.00864 -0.10148 -0.11006 -0.30317 D66 -1.08660 0.00014 0.02062 0.02559 0.04793 -1.03867 D67 -0.90755 -0.00014 -0.02885 -0.06862 -0.09757 -1.00512 D68 2.35468 -0.00015 -0.02861 -0.03171 -0.06048 2.29420 D69 1.33025 -0.00008 -0.04181 -0.07371 -0.11539 1.21486 D70 -1.69071 -0.00009 -0.04156 -0.03680 -0.07830 -1.76901 D71 -2.76522 0.00001 -0.03356 -0.06294 -0.09645 -2.86167 D72 0.49701 -0.00001 -0.03332 -0.02604 -0.05935 0.43765 D73 -0.99310 0.00005 0.01492 0.02785 0.04268 -0.95042 D74 2.11281 0.00008 0.01867 0.01083 0.02943 2.14224 D75 3.08166 -0.00013 0.00301 0.02154 0.02468 3.10633 D76 -0.09561 -0.00010 0.00675 0.00453 0.01143 -0.08419 D77 0.88962 -0.00000 0.01410 0.02831 0.04234 0.93196 D78 -2.28765 0.00003 0.01784 0.01130 0.02909 -2.25856 D79 1.41774 0.00001 0.00682 -0.02420 -0.01653 1.40122 D80 -1.71038 -0.00000 0.00659 -0.02285 -0.01540 -1.72578 D81 -2.54082 0.00004 0.05510 0.10423 0.15942 -2.38140 D82 0.61424 0.00003 0.05487 0.10559 0.16055 0.77479 D83 -1.64765 -0.00008 0.02579 -0.02393 0.00091 -1.64674 D84 1.50741 -0.00009 0.02556 -0.02258 0.00203 1.50945 D85 3.07583 -0.00003 -0.00321 0.01540 0.01218 3.08801 D86 -0.08141 -0.00001 -0.00225 0.01388 0.01161 -0.06980 D87 0.00588 -0.00001 -0.00071 0.00568 0.00497 0.01085 D88 3.13183 0.00001 0.00024 0.00415 0.00440 3.13623 D89 -3.07234 0.00002 0.00362 -0.01620 -0.01260 -3.08494 D90 0.09011 0.00004 0.00369 -0.01617 -0.01249 0.07762 D91 0.00067 0.00001 0.00120 -0.00725 -0.00605 -0.00538 D92 -3.12008 0.00003 0.00128 -0.00722 -0.00594 -3.12601 D93 -0.00702 -0.00000 -0.00013 -0.00083 -0.00096 -0.00798 D94 3.13272 0.00001 -0.00029 0.00165 0.00136 3.13408 D95 -3.13296 -0.00002 -0.00108 0.00074 -0.00035 -3.13331 D96 0.00678 -0.00001 -0.00124 0.00321 0.00196 0.00874 D97 -0.00610 -0.00000 -0.00085 0.00397 0.00312 -0.00298 D98 -3.13257 -0.00000 -0.00060 0.00429 0.00369 -3.12887 D99 3.11441 -0.00002 -0.00092 0.00395 0.00303 3.11744 D100 -0.01206 -0.00002 -0.00067 0.00427 0.00360 -0.00845 D101 0.00157 0.00001 0.00049 -0.00251 -0.00202 -0.00045 D102 3.13748 0.00001 0.00020 -0.00001 0.00019 3.13766 D103 -3.13816 0.00000 0.00065 -0.00499 -0.00434 3.14069 D104 -0.00225 -0.00000 0.00036 -0.00250 -0.00214 -0.00439 D105 0.00498 -0.00001 -0.00000 0.00093 0.00093 0.00592 D106 -3.13092 -0.00000 0.00029 -0.00156 -0.00127 -3.13219 D107 3.13137 -0.00001 -0.00025 0.00059 0.00034 3.13172 D108 -0.00453 -0.00000 0.00004 -0.00190 -0.00186 -0.00639 D109 -3.07170 -0.00002 0.00227 -0.00377 -0.00151 -3.07321 D110 0.06107 -0.00002 0.00156 -0.00217 -0.00062 0.06045 D111 -0.01367 0.00002 0.00086 -0.00833 -0.00747 -0.02114 D112 3.11909 0.00002 0.00015 -0.00673 -0.00658 3.11251 D113 3.07897 0.00002 -0.00297 0.00755 0.00457 3.08354 D114 -0.04583 -0.00001 -0.00015 0.00374 0.00358 -0.04225 D115 0.02059 -0.00001 -0.00148 0.01217 0.01069 0.03128 D116 -3.10421 -0.00005 0.00134 0.00836 0.00970 -3.09451 D117 -0.00024 -0.00002 0.00001 0.00012 0.00013 -0.00011 D118 -3.14148 -0.00001 -0.00071 0.00324 0.00253 -3.13895 D119 -3.13314 -0.00001 0.00072 -0.00144 -0.00073 -3.13387 D120 0.00881 -0.00001 -0.00000 0.00167 0.00166 0.01048 D121 -0.01369 -0.00001 0.00122 -0.00785 -0.00662 -0.02032 D122 -3.13725 -0.00001 0.00035 -0.00274 -0.00239 -3.13964 D123 3.11120 0.00003 -0.00157 -0.00409 -0.00566 3.10554 D124 -0.01236 0.00002 -0.00244 0.00102 -0.00142 -0.01377 D125 0.00736 0.00000 -0.00028 0.00430 0.00402 0.01138 D126 3.14112 0.00002 0.00019 -0.00103 -0.00084 3.14028 D127 -3.13459 -0.00000 0.00044 0.00117 0.00161 -3.13298 D128 -0.00084 0.00001 0.00092 -0.00416 -0.00324 -0.00408 D129 -0.00039 0.00001 -0.00034 -0.00043 -0.00077 -0.00116 D130 -3.13414 -0.00000 -0.00081 0.00491 0.00409 -3.13005 D131 3.12297 0.00002 0.00054 -0.00558 -0.00503 3.11794 D132 -0.01078 0.00000 0.00007 -0.00024 -0.00017 -0.01095 D133 -3.05229 -0.00001 -0.00010 0.02204 0.02190 -3.03038 D134 0.07274 -0.00006 -0.00254 0.02750 0.02493 0.09767 D135 -0.02904 -0.00001 0.00008 -0.01465 -0.01458 -0.04362 D136 3.09598 -0.00006 -0.00236 -0.00919 -0.01155 3.08443 D137 3.04927 0.00004 -0.00068 -0.02662 -0.02737 3.02191 D138 -0.07626 -0.00002 -0.00112 -0.02621 -0.02739 -0.10365 D139 0.02823 0.00002 0.00008 0.01016 0.01026 0.03849 D140 -3.09730 -0.00004 -0.00036 0.01057 0.01024 -3.08706 D141 0.01123 -0.00000 -0.00031 0.01038 0.01006 0.02130 D142 -3.13581 -0.00001 -0.00111 0.00754 0.00643 -3.12938 D143 -3.11398 0.00004 0.00214 0.00494 0.00706 -3.10692 D144 0.02217 0.00004 0.00134 0.00210 0.00343 0.02560 D145 -0.00977 -0.00002 -0.00002 -0.00146 -0.00149 -0.01126 D146 -3.14128 -0.00002 -0.00045 0.00070 0.00025 -3.14103 D147 3.11572 0.00004 0.00041 -0.00187 -0.00147 3.11424 D148 -0.01580 0.00004 -0.00002 0.00030 0.00027 -0.01553 D149 0.00757 0.00001 0.00035 -0.00154 -0.00118 0.00639 D150 3.13827 0.00001 0.00011 -0.00622 -0.00611 3.13216 D151 -3.12855 0.00001 0.00115 0.00132 0.00247 -3.12608 D152 0.00215 0.00001 0.00091 -0.00336 -0.00246 -0.00032 D153 -0.00831 0.00000 -0.00019 -0.00291 -0.00310 -0.01141 D154 -3.13900 0.00000 0.00005 0.00177 0.00182 -3.13717 D155 3.12315 0.00001 0.00024 -0.00509 -0.00485 3.11830 D156 -0.00754 0.00001 0.00049 -0.00041 0.00007 -0.00747 D157 3.10187 0.00003 0.00319 -0.01225 -0.00901 3.09286 D158 -0.05939 0.00000 0.00268 -0.00864 -0.00592 -0.06531 D159 -0.00405 -0.00000 -0.00054 0.00469 0.00415 0.00011 D160 3.11789 -0.00003 -0.00105 0.00830 0.00724 3.12513 D161 -3.09524 -0.00003 -0.00291 0.01351 0.01065 -3.08459 D162 0.07924 0.00001 0.00026 -0.00144 -0.00112 0.07812 D163 0.01129 -0.00000 0.00080 -0.00348 -0.00269 0.00860 D164 -3.09742 0.00003 0.00397 -0.01842 -0.01446 -3.11188 D165 -0.00514 0.00001 -0.00034 -0.00164 -0.00197 -0.00711 D166 3.13327 -0.00000 0.00013 -0.00180 -0.00167 3.13160 D167 -3.12714 0.00003 0.00015 -0.00519 -0.00503 -3.13217 D168 0.01127 0.00002 0.00062 -0.00535 -0.00472 0.00654 D169 -0.00939 0.00001 -0.00017 -0.00078 -0.00094 -0.01033 D170 -3.13853 0.00001 -0.00026 -0.00244 -0.00269 -3.14123 D171 3.09891 -0.00003 -0.00338 0.01428 0.01093 3.10984 D172 -0.03023 -0.00002 -0.00346 0.01262 0.00918 -0.02105 D173 0.00712 -0.00000 0.00098 -0.00267 -0.00170 0.00542 D174 3.14159 -0.00001 0.00096 -0.00197 -0.00102 3.14057 D175 -3.13129 0.00001 0.00050 -0.00251 -0.00200 -3.13329 D176 0.00319 0.00000 0.00049 -0.00181 -0.00132 0.00186 D177 0.00014 -0.00001 -0.00072 0.00389 0.00316 0.00330 D178 -3.13432 -0.00000 -0.00070 0.00319 0.00248 -3.13184 D179 3.12921 -0.00001 -0.00064 0.00556 0.00493 3.13414 D180 -0.00525 -0.00001 -0.00062 0.00486 0.00425 -0.00100 D181 -3.10702 0.00000 -0.00171 0.00395 0.00223 -3.10479 D182 0.01908 -0.00001 0.00113 -0.00137 -0.00024 0.01884 D183 0.02100 0.00001 -0.00149 0.00270 0.00121 0.02221 D184 -3.13608 -0.00000 0.00135 -0.00261 -0.00126 -3.13734 D185 3.11392 -0.00000 0.00084 0.00313 0.00397 3.11788 D186 -0.01655 0.00002 0.00184 0.00358 0.00542 -0.01113 D187 -0.01482 -0.00002 0.00061 0.00457 0.00517 -0.00965 D188 3.13790 0.00001 0.00161 0.00502 0.00663 -3.13866 D189 -0.00865 0.00000 0.00160 -0.00939 -0.00779 -0.01644 D190 3.13361 -0.00002 0.00161 -0.00531 -0.00371 3.12990 D191 -3.13494 0.00002 -0.00121 -0.00408 -0.00529 -3.14022 D192 0.00732 -0.00000 -0.00120 0.00000 -0.00120 0.00612 D193 -0.00381 -0.00000 0.00018 -0.00520 -0.00501 -0.00882 D194 -3.13761 0.00001 0.00083 -0.00535 -0.00452 3.14106 D195 3.12674 -0.00002 -0.00081 -0.00566 -0.00648 3.12026 D196 -0.00706 -0.00001 -0.00016 -0.00582 -0.00598 -0.01304 D197 -0.01019 -0.00002 -0.00079 0.00872 0.00794 -0.00225 D198 3.13950 -0.00001 -0.00109 0.00666 0.00557 -3.13811 D199 3.13073 0.00000 -0.00079 0.00462 0.00383 3.13457 D200 -0.00276 0.00001 -0.00110 0.00256 0.00147 -0.00129 D201 0.01636 0.00002 -0.00010 -0.00150 -0.00159 0.01477 D202 -3.13334 0.00001 0.00021 0.00056 0.00077 -3.13257 D203 -3.13306 0.00001 -0.00074 -0.00135 -0.00209 -3.13515 D204 0.00043 -0.00000 -0.00044 0.00071 0.00027 0.00070 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.745990 0.001800 NO RMS Displacement 0.115767 0.001200 NO Predicted change in Energy=-8.012262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.478752 -0.158835 -1.128973 2 6 0 -0.809695 -0.298642 -2.862583 3 1 0 -0.618235 -1.364941 -3.021240 4 1 0 -1.617088 -0.020481 -3.546605 5 6 0 0.466472 0.497152 -3.163069 6 1 0 0.546256 0.618706 -4.249738 7 1 0 0.406648 1.508886 -2.742306 8 6 0 1.731205 -0.206035 -2.663912 9 1 0 2.615016 0.197879 -3.163816 10 1 0 1.680816 -1.270573 -2.911146 11 15 0 1.984554 -0.025107 -0.827191 12 46 0 0.041562 0.213540 0.528771 13 6 0 -2.280306 -1.790786 -0.926542 14 6 0 -3.546507 -2.068963 -1.457339 15 6 0 -1.563519 -2.809465 -0.283634 16 6 0 -4.093218 -3.345791 -1.334741 17 1 0 -4.107830 -1.283152 -1.951534 18 6 0 -2.109988 -4.087464 -0.168147 19 1 0 -0.587513 -2.588601 0.140581 20 6 0 -3.376145 -4.355875 -0.690150 21 1 0 -5.078184 -3.552722 -1.742357 22 1 0 -1.551926 -4.866634 0.342050 23 1 0 -3.804961 -5.348580 -0.592386 24 6 0 -2.833533 1.051994 -1.296758 25 6 0 -2.758329 2.071449 -2.256426 26 6 0 -3.909021 1.036282 -0.394682 27 6 0 -3.754269 3.044960 -2.330858 28 1 0 -1.921076 2.117930 -2.946188 29 6 0 -4.907179 2.004138 -0.481532 30 1 0 -3.958780 0.279882 0.381563 31 6 0 -4.833913 3.008945 -1.447893 32 1 0 -3.686216 3.828041 -3.079990 33 1 0 -5.732021 1.981404 0.223326 34 1 0 -5.608663 3.767413 -1.504913 35 6 0 2.940506 -1.513282 -0.384831 36 6 0 2.405345 -2.776556 -0.675885 37 6 0 4.095932 -1.423451 0.398938 38 6 0 3.044795 -3.932728 -0.234575 39 1 0 1.478359 -2.864849 -1.238715 40 6 0 4.730860 -2.582958 0.844536 41 1 0 4.487497 -0.450385 0.671165 42 6 0 4.213351 -3.837788 0.524837 43 1 0 2.626950 -4.905462 -0.475898 44 1 0 5.626684 -2.502159 1.452708 45 1 0 4.708515 -4.737248 0.877236 46 6 0 3.144109 1.385897 -0.763422 47 6 0 4.349633 1.354630 -1.483356 48 6 0 2.802927 2.531985 -0.038363 49 6 0 5.201235 2.456768 -1.476425 50 1 0 4.628605 0.461497 -2.036726 51 6 0 3.653799 3.639216 -0.041793 52 1 0 1.885162 2.541119 0.537990 53 6 0 4.850617 3.602505 -0.756584 54 1 0 6.136333 2.422794 -2.027602 55 1 0 3.383208 4.525663 0.523434 56 1 0 5.514389 4.461992 -0.749790 57 6 0 -1.581987 0.480625 1.733563 58 6 0 -2.297444 -0.592148 2.275083 59 6 0 -2.005820 1.784514 2.014788 60 6 0 -3.431440 -0.365894 3.061033 61 1 0 -1.985395 -1.611271 2.074165 62 6 0 -3.129505 2.013389 2.811931 63 1 0 -1.464881 2.630896 1.601224 64 6 0 -3.852472 0.937553 3.331259 65 1 0 -3.982821 -1.210981 3.465561 66 1 0 -3.443297 3.033150 3.019889 67 1 0 -4.731852 1.112274 3.944735 68 35 0 1.580527 0.415421 2.498558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142435 0.0702095 0.0638052 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5596.5460593187 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5596.3236443306 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25061 LenP2D= 76414. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.82D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999941 -0.000824 0.000266 0.010857 Ang= -1.25 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36188297 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25061 LenP2D= 76414. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000213398 0.000047692 -0.000268843 2 6 0.000999142 -0.000900559 0.000823443 3 1 0.000231509 0.000329153 0.000221712 4 1 0.000149572 -0.000654051 -0.000028000 5 6 0.000233663 0.002025262 0.000293253 6 1 0.000329855 0.000240295 -0.000309669 7 1 -0.000038370 0.000101877 0.000235729 8 6 -0.001277642 -0.000746268 0.000763180 9 1 0.000019670 -0.000107994 0.000365074 10 1 -0.000376797 -0.000574530 -0.000054684 11 15 0.000805846 0.000383739 0.000026947 12 46 -0.000584748 0.001808771 0.002735017 13 6 0.001251937 0.000991266 0.000495561 14 6 -0.000092079 0.000520107 -0.000339484 15 6 -0.000428774 -0.000452190 -0.000205966 16 6 -0.000344652 -0.000525894 0.000319956 17 1 0.000265565 -0.000045877 0.000049322 18 6 -0.000787250 0.000256883 -0.000305279 19 1 0.000156691 -0.000346297 -0.000534452 20 6 0.000452698 0.000223924 0.000219832 21 1 0.000002859 0.000037045 -0.000131833 22 1 -0.000018123 0.000054100 0.000091694 23 1 0.000052607 -0.000030031 -0.000051555 24 6 0.000026656 -0.000266245 -0.000726651 25 6 0.000039300 0.000205028 0.000385712 26 6 0.000624203 -0.000615477 0.000132239 27 6 0.000114461 0.000121890 0.000111890 28 1 0.000704654 0.000061615 -0.000449792 29 6 -0.000416748 0.000283932 -0.000047338 30 1 0.000390951 0.001163456 0.000622629 31 6 -0.000112765 -0.000154047 -0.000237085 32 1 -0.000046310 -0.000020341 -0.000110015 33 1 0.000036165 -0.000117283 0.000027101 34 1 0.000120585 0.000068860 0.000112485 35 6 0.000222852 -0.000586080 -0.002799171 36 6 0.000393136 0.000485228 0.001976545 37 6 -0.001062024 -0.000471368 0.000334472 38 6 -0.000086004 0.000018632 -0.000203389 39 1 -0.000832204 0.000232996 -0.000335378 40 6 -0.000329044 0.000170478 -0.000197956 41 1 -0.000109498 -0.000219003 0.000191127 42 6 0.000324675 0.000082664 -0.000032857 43 1 0.000057847 -0.000152003 -0.000015921 44 1 0.000005260 -0.000030523 0.000067185 45 1 -0.000044374 -0.000080236 0.000166668 46 6 -0.000861538 -0.000392751 0.001788944 47 6 -0.000289919 -0.000155641 -0.000372275 48 6 0.000371375 0.001311040 -0.000424178 49 6 0.000094305 -0.000237448 -0.000067054 50 1 -0.000190645 0.000134259 -0.000562358 51 6 0.000042541 -0.000223821 0.000034855 52 1 -0.000545013 -0.000141385 -0.000358958 53 6 -0.000092056 -0.000142569 -0.000154016 54 1 0.000062058 0.000021192 -0.000011648 55 1 0.000049123 -0.000037181 -0.000013630 56 1 0.000023381 0.000107365 0.000062157 57 6 -0.000382996 -0.001519937 -0.000859119 58 6 -0.000583673 0.000459928 -0.000063205 59 6 -0.000495553 -0.000058397 0.000097372 60 6 0.000444258 -0.000639242 -0.000835528 61 1 0.000353111 -0.000278024 -0.000160360 62 6 -0.000173803 0.000004009 0.000010008 63 1 -0.000043916 -0.000042450 -0.000239611 64 6 0.000107100 0.000109764 0.000368361 65 1 0.000087789 -0.000109848 -0.000062114 66 1 0.000127265 -0.000027247 -0.000010520 67 1 0.000049911 0.000094240 -0.000003577 68 35 0.000608538 -0.001054447 -0.001547002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799171 RMS 0.000568628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315934 RMS 0.000475555 Search for a local minimum. Step number 81 out of a maximum of 408 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 69 71 72 73 74 77 78 79 80 81 DE= 4.41D-04 DEPred=-8.01D-05 R=-5.50D+00 Trust test=-5.50D+00 RLast= 6.73D-01 DXMaxT set to 5.81D-02 ITU= -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 ITU= 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00032 0.00052 0.00089 0.00208 0.00265 Eigenvalues --- 0.00421 0.00658 0.00822 0.01065 0.01314 Eigenvalues --- 0.01422 0.01554 0.01620 0.01711 0.01738 Eigenvalues --- 0.01904 0.01952 0.02009 0.02027 0.02057 Eigenvalues --- 0.02073 0.02079 0.02083 0.02086 0.02102 Eigenvalues --- 0.02106 0.02115 0.02120 0.02124 0.02129 Eigenvalues --- 0.02133 0.02135 0.02138 0.02141 0.02142 Eigenvalues --- 0.02143 0.02146 0.02149 0.02150 0.02154 Eigenvalues --- 0.02156 0.02160 0.02168 0.02172 0.02184 Eigenvalues --- 0.02184 0.02189 0.02205 0.02214 0.02254 Eigenvalues --- 0.02277 0.02354 0.02421 0.02475 0.02522 Eigenvalues --- 0.02928 0.03172 0.03615 0.04126 0.04324 Eigenvalues --- 0.04569 0.04761 0.04974 0.05589 0.06061 Eigenvalues --- 0.07011 0.07550 0.07981 0.08205 0.08541 Eigenvalues --- 0.08877 0.09090 0.09351 0.10579 0.11282 Eigenvalues --- 0.11655 0.12574 0.13145 0.13711 0.14420 Eigenvalues --- 0.15554 0.15760 0.15883 0.15937 0.15939 Eigenvalues --- 0.15968 0.15987 0.15991 0.15995 0.15999 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16029 0.16039 0.16070 0.16080 Eigenvalues --- 0.16143 0.16154 0.16350 0.16527 0.16811 Eigenvalues --- 0.16892 0.17410 0.17952 0.19460 0.21362 Eigenvalues --- 0.21434 0.21813 0.21928 0.21956 0.22005 Eigenvalues --- 0.22026 0.22030 0.22052 0.22065 0.22080 Eigenvalues --- 0.22140 0.22508 0.22917 0.23192 0.23522 Eigenvalues --- 0.23548 0.23791 0.23992 0.24490 0.24936 Eigenvalues --- 0.25434 0.26848 0.27117 0.28280 0.29080 Eigenvalues --- 0.32611 0.33799 0.34053 0.34178 0.34244 Eigenvalues --- 0.34285 0.34531 0.34770 0.35002 0.35040 Eigenvalues --- 0.35061 0.35096 0.35114 0.35139 0.35187 Eigenvalues --- 0.35237 0.35263 0.35266 0.35268 0.35283 Eigenvalues --- 0.35307 0.35454 0.35471 0.35481 0.35506 Eigenvalues --- 0.35705 0.35867 0.35978 0.36175 0.36392 Eigenvalues --- 0.36630 0.37952 0.40894 0.41338 0.41597 Eigenvalues --- 0.41779 0.41841 0.41897 0.42168 0.42229 Eigenvalues --- 0.42571 0.42900 0.44086 0.44907 0.45206 Eigenvalues --- 0.45311 0.45445 0.45572 0.45711 0.45793 Eigenvalues --- 0.46037 0.46068 0.46241 0.46277 0.46334 Eigenvalues --- 0.46409 0.46469 0.46536 0.46734 0.46833 Eigenvalues --- 0.47283 0.51352 1.59045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.02329330D-03. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28066 0.00000 0.71934 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04080975 RMS(Int)= 0.00197833 Iteration 2 RMS(Cart)= 0.00116562 RMS(Int)= 0.00003836 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00003824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52148 0.00066 0.00308 0.00000 0.00308 3.52456 R2 4.30846 0.00204 0.00444 0.00000 0.00444 4.31290 R3 3.45708 -0.00044 -0.00145 0.00000 -0.00145 3.45563 R4 3.44827 0.00156 0.00181 0.00000 0.00181 3.45008 R5 2.06907 -0.00011 -0.00052 0.00000 -0.00052 2.06855 R6 2.06763 -0.00029 -0.00031 0.00000 -0.00031 2.06731 R7 2.89824 0.00168 0.00505 0.00000 0.00506 2.90330 R8 2.07181 -0.00010 -0.00057 0.00000 -0.00057 2.07124 R9 2.07373 -0.00014 -0.00040 0.00000 -0.00040 2.07333 R10 2.89269 0.00220 0.00720 0.00000 0.00719 2.89988 R11 2.06506 -0.00001 0.00040 0.00000 0.00040 2.06546 R12 2.06742 0.00030 0.00019 0.00000 0.00019 2.06761 R13 3.52040 0.00113 0.00317 0.00000 0.00317 3.52357 R14 4.50009 0.00169 0.00081 0.00000 0.00082 4.50091 R15 3.44542 0.00090 0.00356 0.00000 0.00356 3.44898 R16 3.45338 0.00109 0.00144 0.00000 0.00144 3.45481 R17 3.85373 0.00104 0.00676 0.00000 0.00676 3.86049 R18 4.73912 0.00109 0.00578 0.00000 0.00578 4.74490 R19 2.64723 -0.00007 -0.00096 0.00000 -0.00096 2.64627 R20 2.64887 0.00059 0.00169 0.00000 0.00169 2.65056 R21 2.63494 0.00032 0.00096 0.00000 0.00096 2.63590 R22 2.04999 0.00008 0.00032 0.00000 0.00032 2.05031 R23 2.63564 -0.00055 -0.00111 0.00000 -0.00111 2.63453 R24 2.05392 0.00011 0.00037 0.00000 0.00037 2.05429 R25 2.63883 -0.00012 -0.00084 0.00000 -0.00084 2.63799 R26 2.05201 -0.00004 0.00001 0.00000 0.00001 2.05202 R27 2.63729 0.00043 0.00126 0.00000 0.00126 2.63855 R28 2.05176 -0.00004 -0.00009 0.00000 -0.00009 2.05167 R29 2.05181 0.00002 0.00004 0.00000 0.00004 2.05185 R30 2.64960 0.00053 0.00018 0.00000 0.00018 2.64978 R31 2.65280 0.00020 -0.00037 0.00000 -0.00037 2.65243 R32 2.63558 0.00009 0.00003 0.00000 0.00003 2.63561 R33 2.05183 -0.00075 -0.00083 0.00000 -0.00083 2.05101 R34 2.63250 -0.00013 -0.00028 0.00000 -0.00028 2.63222 R35 2.05031 -0.00122 -0.00217 0.00000 -0.00217 2.04814 R36 2.63653 -0.00027 -0.00011 0.00000 -0.00011 2.63642 R37 2.05194 -0.00003 -0.00005 0.00000 -0.00005 2.05189 R38 2.63808 -0.00035 -0.00046 0.00000 -0.00046 2.63763 R39 2.05077 0.00006 0.00015 0.00000 0.00015 2.05093 R40 2.05169 0.00008 0.00010 0.00000 0.00010 2.05179 R41 2.65032 0.00040 0.00138 0.00000 0.00138 2.65169 R42 2.64384 0.00106 0.00109 0.00000 0.00109 2.64493 R43 2.63234 -0.00006 -0.00007 0.00000 -0.00007 2.63227 R44 2.05614 -0.00080 -0.00162 0.00000 -0.00162 2.05452 R45 2.63625 0.00003 -0.00024 0.00000 -0.00024 2.63601 R46 2.04779 -0.00022 -0.00007 0.00000 -0.00007 2.04772 R47 2.63970 -0.00013 -0.00038 0.00000 -0.00038 2.63932 R48 2.05194 0.00010 0.00020 0.00000 0.00020 2.05214 R49 2.63522 0.00022 0.00038 0.00000 0.00038 2.63560 R50 2.05181 -0.00003 -0.00010 0.00000 -0.00010 2.05171 R51 2.05138 0.00013 0.00029 0.00000 0.00029 2.05166 R52 2.65409 0.00001 -0.00100 0.00000 -0.00101 2.65308 R53 2.64267 0.00122 0.00290 0.00000 0.00290 2.64557 R54 2.63207 -0.00007 0.00018 0.00000 0.00019 2.63226 R55 2.05427 -0.00052 -0.00106 0.00000 -0.00106 2.05321 R56 2.63883 -0.00029 -0.00084 0.00000 -0.00084 2.63799 R57 2.04803 -0.00025 -0.00017 0.00000 -0.00017 2.04786 R58 2.64144 -0.00014 -0.00039 0.00000 -0.00039 2.64105 R59 2.05221 -0.00006 -0.00007 0.00000 -0.00007 2.05214 R60 2.63523 -0.00026 -0.00001 0.00000 -0.00001 2.63523 R61 2.05146 0.00001 0.00005 0.00000 0.00005 2.05150 R62 2.05221 0.00002 0.00003 0.00000 0.00003 2.05224 R63 2.64289 0.00051 -0.00101 0.00000 -0.00101 2.64188 R64 2.64484 -0.00002 0.00025 0.00000 0.00025 2.64509 R65 2.64214 0.00087 0.00184 0.00000 0.00184 2.64398 R66 2.04960 -0.00001 -0.00004 0.00000 -0.00004 2.04956 R67 2.63919 0.00005 -0.00068 0.00000 -0.00068 2.63851 R68 2.05278 0.00002 -0.00007 0.00000 -0.00007 2.05270 R69 2.63836 -0.00020 -0.00080 0.00000 -0.00080 2.63756 R70 2.05436 0.00013 0.00016 0.00000 0.00016 2.05453 R71 2.63873 -0.00003 0.00004 0.00000 0.00004 2.63876 R72 2.05418 0.00002 0.00009 0.00000 0.00009 2.05427 R73 2.05293 0.00003 0.00005 0.00000 0.00005 2.05299 A1 2.03674 0.00002 -0.00060 0.00000 -0.00058 2.03616 A2 1.76535 0.00001 -0.00156 0.00000 -0.00156 1.76379 A3 1.80370 -0.00036 0.00380 0.00000 0.00380 1.80750 A4 1.93629 -0.00030 -0.00429 0.00000 -0.00428 1.93201 A5 2.04155 0.00082 0.00509 0.00000 0.00509 2.04664 A6 1.85127 -0.00032 -0.00335 0.00000 -0.00335 1.84792 A7 1.84487 0.00015 0.00148 0.00000 0.00148 1.84635 A8 1.87296 -0.00033 -0.00173 0.00000 -0.00174 1.87122 A9 2.02872 0.00004 0.00031 0.00000 0.00032 2.02905 A10 1.86088 -0.00021 -0.00158 0.00000 -0.00158 1.85930 A11 1.90861 0.00013 0.00155 0.00000 0.00154 1.91015 A12 1.93866 0.00019 -0.00018 0.00000 -0.00017 1.93849 A13 1.88838 -0.00012 -0.00087 0.00000 -0.00085 1.88754 A14 1.93681 -0.00002 -0.00115 0.00000 -0.00113 1.93569 A15 1.96627 0.00007 0.00245 0.00000 0.00239 1.96865 A16 1.85645 -0.00015 -0.00193 0.00000 -0.00194 1.85452 A17 1.89021 0.00035 0.00287 0.00000 0.00288 1.89310 A18 1.92148 -0.00013 -0.00152 0.00000 -0.00149 1.91999 A19 1.92757 -0.00004 0.00060 0.00000 0.00060 1.92818 A20 1.91266 0.00040 0.00371 0.00000 0.00368 1.91634 A21 1.97061 -0.00002 -0.00123 0.00000 -0.00119 1.96943 A22 1.86871 -0.00013 -0.00210 0.00000 -0.00209 1.86662 A23 1.88088 0.00033 0.00282 0.00000 0.00280 1.88368 A24 1.90030 -0.00057 -0.00396 0.00000 -0.00397 1.89633 A25 2.04899 0.00011 -0.00335 0.00000 -0.00332 2.04566 A26 1.80415 -0.00068 -0.00078 0.00000 -0.00081 1.80334 A27 1.76775 0.00075 0.00730 0.00000 0.00731 1.77506 A28 1.95136 0.00043 0.00939 0.00000 0.00941 1.96077 A29 2.00476 -0.00017 -0.00534 0.00000 -0.00536 1.99940 A30 1.86405 -0.00053 -0.00776 0.00000 -0.00775 1.85629 A31 1.68473 0.00014 0.00475 0.00000 0.00472 1.68946 A32 1.49079 0.00172 0.00096 0.00000 0.00129 1.49208 A33 3.02711 -0.00102 -0.01388 0.00000 -0.01363 3.01348 A34 3.09923 -0.00232 -0.01098 0.00000 -0.01100 3.08822 A35 1.52539 0.00055 0.01272 0.00000 0.01234 1.53773 A36 1.58477 -0.00225 -0.01728 0.00000 -0.01723 1.56754 A37 2.13087 0.00109 0.00252 0.00000 0.00252 2.13340 A38 2.06575 -0.00144 -0.00387 0.00000 -0.00387 2.06188 A39 2.08482 0.00035 0.00093 0.00000 0.00093 2.08575 A40 2.09778 -0.00052 -0.00121 0.00000 -0.00121 2.09657 A41 2.09033 0.00051 0.00208 0.00000 0.00208 2.09240 A42 2.09497 0.00001 -0.00085 0.00000 -0.00085 2.09412 A43 2.09848 -0.00005 -0.00024 0.00000 -0.00024 2.09824 A44 2.08349 0.00020 -0.00027 0.00000 -0.00027 2.08322 A45 2.10102 -0.00015 0.00051 0.00000 0.00051 2.10153 A46 2.09627 0.00025 0.00079 0.00000 0.00079 2.09706 A47 2.09111 -0.00020 -0.00127 0.00000 -0.00127 2.08984 A48 2.09581 -0.00005 0.00047 0.00000 0.00047 2.09628 A49 2.09524 -0.00010 -0.00032 0.00000 -0.00032 2.09492 A50 2.08875 0.00006 0.00070 0.00000 0.00070 2.08945 A51 2.09909 0.00004 -0.00038 0.00000 -0.00038 2.09871 A52 2.09373 0.00006 0.00007 0.00000 0.00007 2.09380 A53 2.09451 -0.00005 0.00002 0.00000 0.00002 2.09453 A54 2.09494 -0.00001 -0.00009 0.00000 -0.00009 2.09485 A55 2.10085 0.00044 0.00115 0.00000 0.00114 2.10199 A56 2.09705 0.00044 0.00035 0.00000 0.00035 2.09740 A57 2.08180 -0.00086 -0.00127 0.00000 -0.00126 2.08053 A58 2.10104 0.00039 0.00075 0.00000 0.00076 2.10179 A59 2.10283 0.00018 0.00054 0.00000 0.00054 2.10337 A60 2.07929 -0.00057 -0.00130 0.00000 -0.00130 2.07798 A61 2.09567 0.00037 0.00084 0.00000 0.00084 2.09652 A62 2.09750 0.00001 0.00062 0.00000 0.00061 2.09811 A63 2.08991 -0.00038 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0.00161 0.00000 0.00161 -3.14101 D175 -3.13329 0.00004 0.00190 0.00000 0.00190 -3.13139 D176 0.00186 0.00004 0.00139 0.00000 0.00139 0.00325 D177 0.00330 -0.00005 -0.00293 0.00000 -0.00293 0.00037 D178 -3.13184 -0.00005 -0.00242 0.00000 -0.00242 -3.13426 D179 3.13414 -0.00010 -0.00413 0.00000 -0.00413 3.13001 D180 -0.00100 -0.00009 -0.00362 0.00000 -0.00362 -0.00462 D181 -3.10479 -0.00017 -0.00316 0.00000 -0.00316 -3.10795 D182 0.01884 -0.00009 0.00120 0.00000 0.00120 0.02005 D183 0.02221 0.00008 -0.00223 0.00000 -0.00223 0.01998 D184 -3.13734 0.00016 0.00213 0.00000 0.00213 -3.13521 D185 3.11788 0.00003 -0.00209 0.00000 -0.00208 3.11580 D186 -0.01113 0.00006 -0.00222 0.00000 -0.00222 -0.01335 D187 -0.00965 -0.00024 -0.00317 0.00000 -0.00317 -0.01282 D188 -3.13866 -0.00021 -0.00331 0.00000 -0.00331 3.14122 D189 -0.01644 0.00017 0.00707 0.00000 0.00707 -0.00938 D190 3.12990 0.00002 0.00413 0.00000 0.00413 3.13403 D191 -3.14022 0.00008 0.00270 0.00000 0.00270 -3.13752 D192 0.00612 -0.00007 -0.00023 0.00000 -0.00024 0.00589 D193 -0.00882 0.00014 0.00377 0.00000 0.00377 -0.00505 D194 3.14106 0.00013 0.00401 0.00000 0.00401 -3.13812 D195 3.12026 0.00011 0.00392 0.00000 0.00392 3.12418 D196 -0.01304 0.00010 0.00415 0.00000 0.00415 -0.00889 D197 -0.00225 -0.00027 -0.00643 0.00000 -0.00643 -0.00868 D198 -3.13811 -0.00014 -0.00500 0.00000 -0.00500 3.14007 D199 3.13457 -0.00012 -0.00348 0.00000 -0.00348 3.13109 D200 -0.00129 0.00000 -0.00205 0.00000 -0.00205 -0.00334 D201 0.01477 0.00011 0.00106 0.00000 0.00106 0.01582 D202 -3.13257 -0.00001 -0.00037 0.00000 -0.00037 -3.13293 D203 -3.13515 0.00013 0.00083 0.00000 0.00083 -3.13432 D204 0.00070 0.00000 -0.00059 0.00000 -0.00059 0.00011 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.187188 0.001800 NO RMS Displacement 0.041008 0.001200 NO Predicted change in Energy=-4.931585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486190 -0.196277 -1.128558 2 6 0 -0.819428 -0.370397 -2.861697 3 1 0 -0.633221 -1.439761 -3.003129 4 1 0 -1.627830 -0.101772 -3.548072 5 6 0 0.460200 0.418030 -3.180027 6 1 0 0.538564 0.516477 -4.268832 7 1 0 0.400000 1.439014 -2.782875 8 6 0 1.728652 -0.272926 -2.661905 9 1 0 2.611761 0.111860 -3.178328 10 1 0 1.678463 -1.345554 -2.871851 11 15 0 1.985685 -0.035141 -0.830483 12 46 0 0.038996 0.212830 0.519253 13 6 0 -2.273117 -1.829575 -0.889780 14 6 0 -3.516094 -2.148888 -1.450152 15 6 0 -1.557772 -2.812510 -0.190170 16 6 0 -4.040099 -3.433436 -1.305276 17 1 0 -4.078246 -1.391205 -1.985953 18 6 0 -2.080811 -4.097628 -0.054106 19 1 0 -0.602255 -2.556738 0.260743 20 6 0 -3.323879 -4.408472 -0.608816 21 1 0 -5.008232 -3.671925 -1.735368 22 1 0 -1.524241 -4.849683 0.496693 23 1 0 -3.735637 -5.406620 -0.494360 24 6 0 -2.856337 0.995880 -1.314710 25 6 0 -2.786664 2.013504 -2.276873 26 6 0 -3.942495 0.966649 -0.426161 27 6 0 -3.793435 2.974924 -2.362216 28 1 0 -1.945012 2.069477 -2.959854 29 6 0 -4.949566 1.924209 -0.521494 30 1 0 -3.993272 0.210268 0.348432 31 6 0 -4.879458 2.929091 -1.487660 32 1 0 -3.727491 3.757565 -3.111959 33 1 0 -5.781187 1.890849 0.175054 34 1 0 -5.663029 3.677778 -1.553675 35 6 0 2.980403 -1.488999 -0.353100 36 6 0 2.495876 -2.770376 -0.656943 37 6 0 4.127141 -1.360820 0.439075 38 6 0 3.169838 -3.904232 -0.209258 39 1 0 1.580074 -2.888066 -1.230939 40 6 0 4.798383 -2.498431 0.887477 41 1 0 4.483134 -0.375203 0.714815 42 6 0 4.326914 -3.769857 0.561330 43 1 0 2.788959 -4.890885 -0.455678 44 1 0 5.687029 -2.388325 1.501459 45 1 0 4.850716 -4.652689 0.914841 46 6 0 3.120236 1.398070 -0.798227 47 6 0 4.337890 1.373739 -1.496657 48 6 0 2.749633 2.554205 -0.101138 49 6 0 5.169354 2.491286 -1.500167 50 1 0 4.644816 0.474385 -2.023406 51 6 0 3.580671 3.675772 -0.114400 52 1 0 1.829145 2.556858 0.470754 53 6 0 4.788062 3.646105 -0.811510 54 1 0 6.113391 2.461854 -2.036085 55 1 0 3.286630 4.567539 0.430427 56 1 0 5.436123 4.517538 -0.814751 57 6 0 -1.583392 0.511592 1.724230 58 6 0 -2.296926 -0.534321 2.317023 59 6 0 -2.003932 1.827504 1.949472 60 6 0 -3.425268 -0.271141 3.101344 61 1 0 -1.988263 -1.562601 2.163148 62 6 0 -3.124570 2.093390 2.738748 63 1 0 -1.463011 2.654430 1.498333 64 6 0 -3.845782 1.043211 3.310443 65 1 0 -3.973271 -1.096256 3.549564 66 1 0 -3.438558 3.121531 2.900215 67 1 0 -4.722735 1.247505 3.918284 68 35 0 1.551002 0.452359 2.509489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139936 0.0699965 0.0636511 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5589.8342288545 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5589.6125075792 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25022 LenP2D= 76296. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999934 0.009967 -0.000061 -0.005640 Ang= 1.31 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36234883 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25022 LenP2D= 76296. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000141493 -0.000057352 -0.000238773 2 6 0.000211799 -0.000062062 0.000166618 3 1 -0.000026289 0.000082312 0.000054625 4 1 0.000097378 -0.000218184 -0.000025211 5 6 0.000212732 0.000418770 0.000207291 6 1 0.000055110 0.000049482 -0.000027020 7 1 -0.000006446 0.000053758 0.000062013 8 6 -0.000506381 -0.000229220 0.000127058 9 1 -0.000075924 0.000004783 0.000039407 10 1 -0.000052909 -0.000088814 -0.000020598 11 15 0.000104470 -0.000092858 -0.000013144 12 46 0.000181626 0.000975514 0.000954529 13 6 0.000026831 0.000121612 0.000043078 14 6 0.000170794 0.000159083 0.000052655 15 6 -0.000171626 -0.000039646 -0.000146938 16 6 -0.000017270 0.000021061 0.000053989 17 1 0.000105041 0.000004048 -0.000027269 18 6 -0.000049806 -0.000009266 -0.000020601 19 1 -0.000020358 -0.000116416 -0.000142927 20 6 -0.000069033 -0.000012591 0.000002395 21 1 -0.000015198 -0.000025309 -0.000022410 22 1 -0.000012159 0.000016505 0.000018221 23 1 0.000026862 -0.000005869 -0.000003942 24 6 0.000134109 -0.000052225 -0.000248634 25 6 -0.000077090 0.000060813 0.000098950 26 6 0.000133016 -0.000094451 -0.000061636 27 6 0.000008679 0.000074956 0.000014636 28 1 0.000198210 0.000014460 -0.000153358 29 6 -0.000062016 0.000088766 0.000074252 30 1 0.000069889 0.000217299 0.000219592 31 6 -0.000025912 -0.000056916 -0.000038050 32 1 0.000003236 -0.000008337 -0.000023095 33 1 -0.000008092 -0.000028364 -0.000013016 34 1 0.000032733 0.000022126 0.000010744 35 6 0.000335860 -0.000221783 -0.000580782 36 6 0.000000572 0.000226946 0.000461228 37 6 -0.000281565 -0.000006702 -0.000047913 38 6 -0.000055419 -0.000045441 -0.000069691 39 1 -0.000242766 -0.000017739 -0.000059888 40 6 -0.000090533 0.000076000 -0.000050858 41 1 -0.000063817 -0.000138688 0.000152053 42 6 0.000118223 -0.000009189 0.000027081 43 1 0.000005818 -0.000038512 0.000009559 44 1 0.000009499 -0.000010661 -0.000001913 45 1 -0.000014267 -0.000023651 0.000046396 46 6 -0.000191669 -0.000065453 0.000185179 47 6 -0.000118038 -0.000061482 -0.000017474 48 6 -0.000004636 0.000319691 0.000045579 49 6 0.000071197 -0.000052682 0.000031263 50 1 0.000027115 -0.000011602 -0.000104097 51 6 0.000008028 -0.000029414 -0.000007143 52 1 -0.000067203 0.000020316 -0.000148311 53 6 -0.000011149 -0.000069330 -0.000052085 54 1 0.000020201 0.000006709 -0.000010224 55 1 0.000004787 -0.000016208 0.000001492 56 1 0.000003521 0.000017736 0.000012100 57 6 -0.000389768 -0.000496195 -0.000259201 58 6 -0.000245114 -0.000009610 -0.000130103 59 6 -0.000204037 -0.000069705 0.000115863 60 6 0.000118797 -0.000171398 -0.000198436 61 1 0.000095147 -0.000099204 0.000127478 62 6 0.000063835 -0.000015302 -0.000051501 63 1 -0.000027090 0.000071352 -0.000046686 64 6 0.000059568 0.000031629 0.000089085 65 1 0.000041960 -0.000026013 0.000016565 66 1 0.000004393 -0.000012705 0.000000113 67 1 0.000014272 0.000009809 -0.000018512 68 35 0.000286775 -0.000248983 -0.000439649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975514 RMS 0.000165985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612827 RMS 0.000118923 Search for a local minimum. Step number 82 out of a maximum of 408 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 69 70 71 72 73 74 77 78 79 80 81 82 DE= -4.66D-04 DEPred=-4.93D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 9.7751D-02 8.5945D-01 Trust test= 9.45D-01 RLast= 2.86D-01 DXMaxT set to 9.78D-02 ITU= 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 ITU= 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00028 0.00051 0.00107 0.00223 0.00296 Eigenvalues --- 0.00511 0.00709 0.00851 0.01120 0.01317 Eigenvalues --- 0.01426 0.01589 0.01639 0.01710 0.01738 Eigenvalues --- 0.01927 0.01948 0.01999 0.02029 0.02058 Eigenvalues --- 0.02074 0.02078 0.02083 0.02089 0.02103 Eigenvalues --- 0.02106 0.02118 0.02119 0.02124 0.02127 Eigenvalues --- 0.02134 0.02135 0.02139 0.02141 0.02141 Eigenvalues --- 0.02143 0.02146 0.02148 0.02150 0.02154 Eigenvalues --- 0.02156 0.02161 0.02168 0.02173 0.02184 Eigenvalues --- 0.02185 0.02190 0.02203 0.02215 0.02262 Eigenvalues --- 0.02276 0.02361 0.02419 0.02490 0.02532 Eigenvalues --- 0.02921 0.03226 0.03576 0.04119 0.04369 Eigenvalues --- 0.04592 0.04771 0.05063 0.05653 0.06028 Eigenvalues --- 0.07068 0.07669 0.08064 0.08224 0.08574 Eigenvalues --- 0.08914 0.09218 0.09419 0.10827 0.11453 Eigenvalues --- 0.11540 0.12556 0.13149 0.13763 0.14435 Eigenvalues --- 0.15588 0.15797 0.15872 0.15926 0.15942 Eigenvalues --- 0.15970 0.15989 0.15991 0.15997 0.15999 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16011 0.16020 0.16036 0.16067 0.16080 Eigenvalues --- 0.16144 0.16162 0.16340 0.16535 0.16889 Eigenvalues --- 0.16928 0.17590 0.17816 0.19531 0.21370 Eigenvalues --- 0.21470 0.21862 0.21928 0.21972 0.22008 Eigenvalues --- 0.22027 0.22041 0.22052 0.22066 0.22080 Eigenvalues --- 0.22225 0.22520 0.22919 0.23174 0.23537 Eigenvalues --- 0.23565 0.23838 0.24006 0.24413 0.24951 Eigenvalues --- 0.25402 0.26853 0.27192 0.28204 0.29179 Eigenvalues --- 0.32925 0.33796 0.34052 0.34194 0.34254 Eigenvalues --- 0.34293 0.34533 0.34771 0.35002 0.35040 Eigenvalues --- 0.35062 0.35096 0.35115 0.35140 0.35187 Eigenvalues --- 0.35236 0.35263 0.35267 0.35268 0.35283 Eigenvalues --- 0.35305 0.35450 0.35472 0.35484 0.35509 Eigenvalues --- 0.35689 0.35879 0.36001 0.36170 0.36435 Eigenvalues --- 0.36696 0.38059 0.40876 0.41418 0.41598 Eigenvalues --- 0.41777 0.41852 0.41897 0.42184 0.42245 Eigenvalues --- 0.42565 0.43059 0.44101 0.44933 0.45206 Eigenvalues --- 0.45312 0.45454 0.45568 0.45710 0.45797 Eigenvalues --- 0.46034 0.46073 0.46240 0.46276 0.46348 Eigenvalues --- 0.46405 0.46478 0.46532 0.46743 0.46835 Eigenvalues --- 0.47340 0.51345 1.59822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.48404721D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36330 0.00000 0.00000 0.63670 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01023507 RMS(Int)= 0.00011756 Iteration 2 RMS(Cart)= 0.00007476 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52456 0.00026 0.00077 0.00000 0.00077 3.52533 R2 4.31290 0.00029 0.00110 0.00000 0.00110 4.31400 R3 3.45563 -0.00018 -0.00036 0.00000 -0.00036 3.45527 R4 3.45008 0.00048 0.00045 0.00000 0.00045 3.45053 R5 2.06855 -0.00002 -0.00013 0.00000 -0.00013 2.06842 R6 2.06731 -0.00007 -0.00008 0.00000 -0.00008 2.06724 R7 2.90330 0.00036 0.00125 0.00000 0.00125 2.90455 R8 2.07124 0.00001 -0.00014 0.00000 -0.00014 2.07110 R9 2.07333 -0.00002 -0.00010 0.00000 -0.00010 2.07324 R10 2.89988 0.00061 0.00180 0.00000 0.00179 2.90167 R11 2.06546 0.00007 0.00010 0.00000 0.00010 2.06556 R12 2.06761 0.00004 0.00005 0.00000 0.00005 2.06766 R13 3.52357 0.00022 0.00079 0.00000 0.00079 3.52436 R14 4.50091 0.00040 0.00020 0.00000 0.00020 4.50111 R15 3.44898 0.00028 0.00088 0.00000 0.00088 3.44986 R16 3.45481 0.00023 0.00036 0.00000 0.00036 3.45517 R17 3.86049 -0.00000 0.00168 0.00000 0.00168 3.86217 R18 4.74490 0.00023 0.00144 0.00000 0.00144 4.74633 R19 2.64627 0.00020 -0.00024 0.00000 -0.00024 2.64603 R20 2.65056 0.00018 0.00042 0.00000 0.00042 2.65098 R21 2.63590 0.00003 0.00024 0.00000 0.00024 2.63614 R22 2.05031 0.00005 0.00008 0.00000 0.00008 2.05039 R23 2.63453 -0.00007 -0.00028 0.00000 -0.00028 2.63426 R24 2.05429 0.00009 0.00009 0.00000 0.00009 2.05439 R25 2.63799 0.00009 -0.00021 0.00000 -0.00021 2.63779 R26 2.05202 -0.00003 0.00000 0.00000 0.00000 2.05202 R27 2.63855 0.00002 0.00031 0.00000 0.00031 2.63886 R28 2.05167 -0.00001 -0.00002 0.00000 -0.00002 2.05165 R29 2.05185 0.00001 0.00001 0.00000 0.00001 2.05186 R30 2.64978 0.00017 0.00004 0.00000 0.00004 2.64982 R31 2.65243 0.00000 -0.00009 0.00000 -0.00009 2.65234 R32 2.63561 0.00004 0.00001 0.00000 0.00001 2.63562 R33 2.05101 -0.00022 -0.00021 0.00000 -0.00021 2.05080 R34 2.63222 -0.00003 -0.00007 0.00000 -0.00007 2.63215 R35 2.04814 -0.00024 -0.00054 0.00000 -0.00054 2.04760 R36 2.63642 -0.00006 -0.00003 0.00000 -0.00003 2.63639 R37 2.05189 -0.00001 -0.00001 0.00000 -0.00001 2.05188 R38 2.63763 -0.00008 -0.00011 0.00000 -0.00011 2.63751 R39 2.05093 0.00001 0.00004 0.00000 0.00004 2.05097 R40 2.05179 0.00003 0.00002 0.00000 0.00002 2.05181 R41 2.65169 0.00010 0.00035 0.00000 0.00035 2.65204 R42 2.64493 0.00033 0.00027 0.00000 0.00027 2.64520 R43 2.63227 0.00004 -0.00002 0.00000 -0.00002 2.63225 R44 2.05452 -0.00024 -0.00040 0.00000 -0.00040 2.05412 R45 2.63601 0.00001 -0.00006 0.00000 -0.00006 2.63595 R46 2.04772 -0.00016 -0.00002 0.00000 -0.00002 2.04770 R47 2.63932 -0.00009 -0.00010 0.00000 -0.00010 2.63923 R48 2.05214 0.00003 0.00005 0.00000 0.00005 2.05219 R49 2.63560 0.00006 0.00009 0.00000 0.00009 2.63569 R50 2.05171 -0.00000 -0.00002 0.00000 -0.00002 2.05169 R51 2.05166 0.00004 0.00007 0.00000 0.00007 2.05174 R52 2.65308 -0.00003 -0.00025 0.00000 -0.00025 2.65283 R53 2.64557 0.00023 0.00072 0.00000 0.00072 2.64629 R54 2.63226 -0.00008 0.00005 0.00000 0.00005 2.63230 R55 2.05321 -0.00009 -0.00026 0.00000 -0.00026 2.05294 R56 2.63799 -0.00006 -0.00021 0.00000 -0.00021 2.63778 R57 2.04786 0.00001 -0.00004 0.00000 -0.00004 2.04782 R58 2.64105 -0.00002 -0.00010 0.00000 -0.00010 2.64095 R59 2.05214 -0.00002 -0.00002 0.00000 -0.00002 2.05213 R60 2.63523 -0.00006 -0.00000 0.00000 -0.00000 2.63522 R61 2.05150 -0.00001 0.00001 0.00000 0.00001 2.05151 R62 2.05224 0.00000 0.00001 0.00000 0.00001 2.05224 R63 2.64188 0.00020 -0.00025 0.00000 -0.00025 2.64163 R64 2.64509 -0.00006 0.00006 0.00000 0.00006 2.64515 R65 2.64398 0.00022 0.00046 0.00000 0.00046 2.64444 R66 2.04956 0.00013 -0.00001 0.00000 -0.00001 2.04955 R67 2.63851 0.00014 -0.00017 0.00000 -0.00017 2.63834 R68 2.05270 0.00008 -0.00002 0.00000 -0.00002 2.05269 R69 2.63756 -0.00000 -0.00020 0.00000 -0.00020 2.63736 R70 2.05453 0.00005 0.00004 0.00000 0.00004 2.05457 R71 2.63876 0.00005 0.00001 0.00000 0.00001 2.63877 R72 2.05427 -0.00001 0.00002 0.00000 0.00002 2.05430 R73 2.05299 0.00002 0.00001 0.00000 0.00001 2.05300 A1 2.03616 0.00004 -0.00016 0.00000 -0.00016 2.03599 A2 1.76379 0.00007 -0.00039 0.00000 -0.00039 1.76340 A3 1.80750 -0.00013 0.00094 0.00000 0.00094 1.80845 A4 1.93201 -0.00025 -0.00107 0.00000 -0.00107 1.93094 A5 2.04664 0.00024 0.00127 0.00000 0.00127 2.04791 A6 1.84792 0.00002 -0.00083 0.00000 -0.00083 1.84709 A7 1.84635 0.00005 0.00036 0.00000 0.00036 1.84671 A8 1.87122 -0.00014 -0.00042 0.00000 -0.00042 1.87079 A9 2.02905 0.00006 0.00007 0.00000 0.00007 2.02912 A10 1.85930 -0.00004 -0.00039 0.00000 -0.00039 1.85891 A11 1.91015 -0.00005 0.00039 0.00000 0.00039 1.91054 A12 1.93849 0.00011 -0.00005 0.00000 -0.00005 1.93845 A13 1.88754 0.00004 -0.00023 0.00000 -0.00023 1.88731 A14 1.93569 0.00000 -0.00030 0.00000 -0.00030 1.93539 A15 1.96865 -0.00010 0.00065 0.00000 0.00065 1.96930 A16 1.85452 -0.00005 -0.00047 0.00000 -0.00047 1.85404 A17 1.89310 0.00010 0.00070 0.00000 0.00071 1.89380 A18 1.91999 0.00001 -0.00039 0.00000 -0.00039 1.91960 A19 1.92818 0.00006 0.00014 0.00000 0.00014 1.92832 A20 1.91634 0.00002 0.00094 0.00000 0.00094 1.91728 A21 1.96943 -0.00000 -0.00033 0.00000 -0.00033 1.96910 A22 1.86662 -0.00001 -0.00052 0.00000 -0.00052 1.86610 A23 1.88368 0.00006 0.00071 0.00000 0.00071 1.88439 A24 1.89633 -0.00013 -0.00098 0.00000 -0.00098 1.89535 A25 2.04566 0.00010 -0.00085 0.00000 -0.00084 2.04482 A26 1.80334 -0.00014 -0.00017 0.00000 -0.00018 1.80316 A27 1.77506 0.00006 0.00181 0.00000 0.00181 1.77687 A28 1.96077 -0.00001 0.00233 0.00000 0.00233 1.96310 A29 1.99940 0.00011 -0.00131 0.00000 -0.00131 1.99809 A30 1.85629 -0.00015 -0.00193 0.00000 -0.00193 1.85437 A31 1.68946 -0.00002 0.00120 0.00000 0.00120 1.69065 A32 1.49208 0.00028 0.00003 0.00000 0.00006 1.49214 A33 3.01348 -0.00042 -0.00361 0.00000 -0.00358 3.00990 A34 3.08822 -0.00034 -0.00272 0.00000 -0.00272 3.08551 A35 1.53773 0.00032 0.00340 0.00000 0.00337 1.54109 A36 1.56754 -0.00054 -0.00432 0.00000 -0.00432 1.56322 A37 2.13340 0.00029 0.00062 0.00000 0.00062 2.13402 A38 2.06188 -0.00043 -0.00096 0.00000 -0.00096 2.06092 A39 2.08575 0.00015 0.00023 0.00000 0.00023 2.08598 A40 2.09657 -0.00020 -0.00030 0.00000 -0.00030 2.09627 A41 2.09240 0.00016 0.00052 0.00000 0.00052 2.09292 A42 2.09412 0.00003 -0.00021 0.00000 -0.00021 2.09391 A43 2.09824 -0.00007 -0.00006 0.00000 -0.00006 2.09818 A44 2.08322 0.00011 -0.00007 0.00000 -0.00007 2.08315 A45 2.10153 -0.00004 0.00013 0.00000 0.00013 2.10166 A46 2.09706 0.00005 0.00020 0.00000 0.00020 2.09726 A47 2.08984 -0.00001 -0.00031 0.00000 -0.00031 2.08953 A48 2.09628 -0.00004 0.00012 0.00000 0.00012 2.09640 A49 2.09492 -0.00002 -0.00008 0.00000 -0.00008 2.09484 A50 2.08945 0.00000 0.00018 0.00000 0.00018 2.08963 A51 2.09871 0.00001 -0.00009 0.00000 -0.00009 2.09862 A52 2.09380 0.00008 0.00002 0.00000 0.00002 2.09381 A53 2.09453 -0.00006 0.00000 0.00000 0.00000 2.09453 A54 2.09485 -0.00002 -0.00002 0.00000 -0.00002 2.09483 A55 2.10199 0.00008 0.00029 0.00000 0.00029 2.10228 A56 2.09740 0.00011 0.00009 0.00000 0.00009 2.09749 A57 2.08053 -0.00018 -0.00032 0.00000 -0.00032 2.08022 A58 2.10179 0.00009 0.00019 0.00000 0.00019 2.10198 A59 2.10337 0.00007 0.00013 0.00000 0.00013 2.10351 A60 2.07798 -0.00015 -0.00032 0.00000 -0.00032 2.07766 A61 2.09652 0.00007 0.00021 0.00000 0.00021 2.09672 A62 2.09811 -0.00006 0.00015 0.00000 0.00015 2.09826 A63 2.08840 -0.00001 -0.00037 0.00000 -0.00037 2.08803 A64 2.09545 -0.00001 0.00003 0.00000 0.00003 2.09548 A65 2.08895 0.00002 -0.00005 0.00000 -0.00005 2.08890 A66 2.09879 -0.00001 0.00002 0.00000 0.00002 2.09880 A67 2.10132 0.00007 0.00010 0.00000 0.00010 2.10143 A68 2.08168 -0.00006 -0.00017 0.00000 -0.00017 2.08150 A69 2.10004 -0.00001 0.00009 0.00000 0.00009 2.10012 A70 2.09056 -0.00004 -0.00017 0.00000 -0.00017 2.09038 A71 2.09557 0.00001 0.00002 0.00000 0.00002 2.09559 A72 2.09703 0.00002 0.00016 0.00000 0.00016 2.09718 A73 2.07440 -0.00018 -0.00067 0.00000 -0.00066 2.07374 A74 2.11955 0.00036 0.00145 0.00000 0.00145 2.12100 A75 2.08184 -0.00015 -0.00006 0.00000 -0.00006 2.08178 A76 2.10210 0.00007 -0.00000 0.00000 -0.00001 2.10210 A77 2.09906 -0.00005 -0.00044 0.00000 -0.00044 2.09862 A78 2.08189 -0.00002 0.00042 0.00000 0.00042 2.08231 A79 2.09614 0.00002 0.00003 0.00000 0.00003 2.09617 A80 2.09034 0.00011 -0.00010 0.00000 -0.00009 2.09025 A81 2.09660 -0.00014 0.00007 0.00000 0.00007 2.09667 A82 2.09422 0.00004 -0.00000 0.00000 -0.00000 2.09422 A83 2.09087 0.00000 0.00013 0.00000 0.00013 2.09100 A84 2.09807 -0.00004 -0.00013 0.00000 -0.00013 2.09794 A85 2.10090 0.00001 -0.00005 0.00000 -0.00005 2.10085 A86 2.08626 0.00000 0.00010 0.00000 0.00010 2.08637 A87 2.09599 -0.00001 -0.00005 0.00000 -0.00005 2.09593 A88 2.09068 0.00002 0.00015 0.00000 0.00015 2.09083 A89 2.09568 -0.00003 -0.00019 0.00000 -0.00019 2.09549 A90 2.09676 0.00002 0.00005 0.00000 0.00004 2.09680 A91 2.11282 -0.00021 0.00182 0.00000 0.00182 2.11464 A92 2.08507 0.00034 -0.00120 0.00000 -0.00120 2.08387 A93 2.08474 -0.00013 -0.00052 0.00000 -0.00052 2.08422 A94 2.10025 0.00006 0.00012 0.00000 0.00012 2.10037 A95 2.09501 -0.00006 0.00029 0.00000 0.00029 2.09530 A96 2.08777 -0.00000 -0.00043 0.00000 -0.00043 2.08735 A97 2.09575 0.00003 0.00037 0.00000 0.00037 2.09612 A98 2.08249 0.00013 0.00011 0.00000 0.00011 2.08260 A99 2.10448 -0.00017 -0.00056 0.00000 -0.00056 2.10393 A100 2.09306 0.00004 0.00030 0.00000 0.00030 2.09336 A101 2.09256 -0.00001 -0.00022 0.00000 -0.00022 2.09234 A102 2.09756 -0.00003 -0.00008 0.00000 -0.00008 2.09748 A103 2.09797 0.00001 -0.00007 0.00000 -0.00007 2.09790 A104 2.08744 -0.00002 -0.00010 0.00000 -0.00010 2.08735 A105 2.09771 0.00001 0.00016 0.00000 0.00016 2.09787 A106 2.09453 -0.00001 -0.00020 0.00000 -0.00020 2.09433 A107 2.09297 0.00000 0.00004 0.00000 0.00004 2.09301 A108 2.09566 0.00001 0.00016 0.00000 0.00016 2.09582 A109 2.14841 0.00010 0.00309 0.00000 0.00309 2.15150 A110 2.06123 -0.00008 -0.00305 0.00000 -0.00305 2.05818 A111 2.07346 -0.00002 -0.00004 0.00000 -0.00004 2.07343 A112 2.10433 0.00003 0.00004 0.00000 0.00004 2.10436 A113 2.09889 0.00008 0.00059 0.00000 0.00059 2.09948 A114 2.07989 -0.00011 -0.00061 0.00000 -0.00061 2.07927 A115 2.10730 -0.00003 0.00003 0.00000 0.00003 2.10734 A116 2.09352 0.00006 0.00019 0.00000 0.00019 2.09371 A117 2.08230 -0.00003 -0.00022 0.00000 -0.00022 2.08207 A118 2.09912 -0.00008 -0.00011 0.00000 -0.00011 2.09901 A119 2.08845 0.00004 0.00003 0.00000 0.00003 2.08848 A120 2.09561 0.00003 0.00008 0.00000 0.00008 2.09569 A121 2.09758 0.00007 0.00005 0.00000 0.00005 2.09763 A122 2.08966 -0.00003 0.00020 0.00000 0.00020 2.08986 A123 2.09591 -0.00005 -0.00025 0.00000 -0.00025 2.09566 A124 2.08435 0.00002 0.00003 0.00000 0.00003 2.08438 A125 2.09914 0.00001 0.00016 0.00000 0.00016 2.09930 A126 2.09967 -0.00002 -0.00019 0.00000 -0.00019 2.09948 D1 1.60875 -0.00018 0.00184 0.00000 0.00184 1.61059 D2 -2.69525 -0.00027 0.00137 0.00000 0.00138 -2.69388 D3 -0.51499 -0.00019 0.00102 0.00000 0.00102 -0.51397 D4 -0.48688 0.00006 0.00351 0.00000 0.00351 -0.48337 D5 1.49230 -0.00002 0.00304 0.00000 0.00304 1.49535 D6 -2.61062 0.00005 0.00268 0.00000 0.00269 -2.60794 D7 -2.39812 0.00006 0.00425 0.00000 0.00425 -2.39387 D8 -0.41893 -0.00003 0.00378 0.00000 0.00378 -0.41515 D9 1.76133 0.00005 0.00342 0.00000 0.00342 1.76475 D10 -0.11396 0.00013 0.00150 0.00000 0.00149 -0.11247 D11 2.99206 -0.00010 -0.00120 0.00000 -0.00119 2.99087 D12 -2.41209 -0.00003 -0.02085 0.00000 -0.02086 -2.43295 D13 1.88932 0.00006 0.00011 0.00000 0.00011 1.88942 D14 -1.28785 -0.00016 -0.00258 0.00000 -0.00257 -1.29042 D15 -0.40882 -0.00010 -0.02224 0.00000 -0.02224 -0.43106 D16 -2.27188 0.00005 -0.00094 0.00000 -0.00095 -2.27284 D17 0.83414 -0.00017 -0.00364 0.00000 -0.00363 0.83050 D18 1.71317 -0.00011 -0.02330 0.00000 -0.02330 1.68987 D19 -1.35455 0.00009 0.00998 0.00000 0.00998 -1.34457 D20 1.71609 0.00012 0.00819 0.00000 0.00820 1.72428 D21 2.76031 0.00013 0.01092 0.00000 0.01092 2.77123 D22 -0.45224 0.00016 0.00914 0.00000 0.00914 -0.44310 D23 0.52513 -0.00002 0.01061 0.00000 0.01062 0.53575 D24 -2.68741 0.00001 0.00883 0.00000 0.00883 -2.67858 D25 -0.56827 -0.00016 -0.00594 0.00000 -0.00594 -0.57421 D26 2.66067 -0.00021 -0.00668 0.00000 -0.00668 2.65400 D27 1.70174 -0.00004 -0.00438 0.00000 -0.00438 1.69737 D28 -1.35249 -0.00010 -0.00511 0.00000 -0.00511 -1.35761 D29 -2.41634 -0.00020 -0.00559 0.00000 -0.00559 -2.42193 D30 0.81260 -0.00025 -0.00632 0.00000 -0.00632 0.80628 D31 -2.79827 0.00006 -0.00047 0.00000 -0.00047 -2.79874 D32 -0.77126 0.00002 -0.00134 0.00000 -0.00134 -0.77260 D33 1.39130 -0.00003 -0.00160 0.00000 -0.00160 1.38970 D34 1.39530 -0.00000 -0.00130 0.00000 -0.00130 1.39401 D35 -2.86087 -0.00004 -0.00216 0.00000 -0.00216 -2.86304 D36 -0.69832 -0.00010 -0.00243 0.00000 -0.00243 -0.70074 D37 -0.65273 0.00001 -0.00103 0.00000 -0.00103 -0.65376 D38 1.37428 -0.00003 -0.00190 0.00000 -0.00190 1.37238 D39 -2.74635 -0.00009 -0.00216 0.00000 -0.00216 -2.74851 D40 2.80782 0.00005 -0.00253 0.00000 -0.00253 2.80529 D41 0.75320 0.00002 -0.00255 0.00000 -0.00255 0.75065 D42 -1.36497 0.00017 -0.00174 0.00000 -0.00174 -1.36671 D43 0.71741 -0.00001 -0.00313 0.00000 -0.00313 0.71428 D44 -1.33721 -0.00004 -0.00315 0.00000 -0.00315 -1.34036 D45 2.82780 0.00011 -0.00234 0.00000 -0.00234 2.82546 D46 -1.30418 -0.00001 -0.00275 0.00000 -0.00275 -1.30692 D47 2.92439 -0.00004 -0.00277 0.00000 -0.00277 2.92162 D48 0.80622 0.00011 -0.00196 0.00000 -0.00196 0.80426 D49 0.52653 0.00000 0.00406 0.00000 0.00406 0.53058 D50 2.69296 -0.00005 0.00639 0.00000 0.00638 2.69935 D51 -1.66758 -0.00024 0.00486 0.00000 0.00486 -1.66273 D52 2.66208 0.00012 0.00453 0.00000 0.00452 2.66660 D53 -1.45467 0.00006 0.00685 0.00000 0.00685 -1.44782 D54 0.46797 -0.00013 0.00533 0.00000 0.00532 0.47330 D55 -1.60295 0.00007 0.00377 0.00000 0.00377 -1.59917 D56 0.56349 0.00001 0.00610 0.00000 0.00610 0.56959 D57 2.48613 -0.00018 0.00457 0.00000 0.00457 2.49070 D58 0.10474 -0.00008 -0.00387 0.00000 -0.00385 0.10089 D59 -2.30980 -0.00019 0.01699 0.00000 0.01699 -2.29280 D60 -3.13248 -0.00037 -0.00451 0.00000 -0.00453 -3.13700 D61 -1.97983 0.00005 -0.00489 0.00000 -0.00488 -1.98471 D62 1.88882 -0.00007 0.01596 0.00000 0.01597 1.90478 D63 1.06614 -0.00025 -0.00554 0.00000 -0.00555 1.06058 D64 2.18268 0.00018 -0.00315 0.00000 -0.00314 2.17954 D65 -0.23186 0.00006 0.01771 0.00000 0.01771 -0.21415 D66 -1.05454 -0.00012 -0.00379 0.00000 -0.00381 -1.05835 D67 -0.96121 0.00016 0.01091 0.00000 0.01091 -0.95030 D68 2.31166 -0.00001 0.00433 0.00000 0.00433 2.31599 D69 1.25979 0.00018 0.01116 0.00000 0.01116 1.27095 D70 -1.75053 0.00001 0.00458 0.00000 0.00458 -1.74594 D71 -2.82286 0.00020 0.00965 0.00000 0.00965 -2.81322 D72 0.45001 0.00003 0.00307 0.00000 0.00307 0.45308 D73 -0.96752 0.00002 -0.00426 0.00000 -0.00426 -0.97178 D74 2.13808 0.00006 -0.00104 0.00000 -0.00104 2.13704 D75 3.09131 -0.00022 -0.00372 0.00000 -0.00372 3.08759 D76 -0.08628 -0.00018 -0.00050 0.00000 -0.00050 -0.08678 D77 0.91435 -0.00016 -0.00438 0.00000 -0.00438 0.90997 D78 -2.26324 -0.00013 -0.00116 0.00000 -0.00116 -2.26440 D79 1.41923 -0.00010 0.00455 0.00000 0.00454 1.42377 D80 -1.70879 -0.00016 0.00430 0.00000 0.00429 -1.70450 D81 -2.44591 0.00003 -0.01602 0.00000 -0.01602 -2.46193 D82 0.70926 -0.00003 -0.01627 0.00000 -0.01627 0.69299 D83 -1.62381 0.00022 0.00561 0.00000 0.00562 -1.61819 D84 1.53136 0.00016 0.00536 0.00000 0.00537 1.53672 D85 3.07633 -0.00005 -0.00290 0.00000 -0.00290 3.07342 D86 -0.08020 -0.00005 -0.00259 0.00000 -0.00259 -0.08279 D87 0.00663 -0.00006 -0.00105 0.00000 -0.00105 0.00558 D88 3.13328 -0.00006 -0.00073 0.00000 -0.00073 3.13255 D89 -3.07258 0.00003 0.00307 0.00000 0.00307 -3.06951 D90 0.08997 0.00006 0.00307 0.00000 0.00307 0.09303 D91 0.00006 0.00006 0.00135 0.00000 0.00135 0.00142 D92 -3.12058 0.00009 0.00135 0.00000 0.00135 -3.11923 D93 -0.00740 0.00002 0.00014 0.00000 0.00014 -0.00726 D94 3.13284 0.00000 -0.00031 0.00000 -0.00031 3.13253 D95 -3.13404 0.00001 -0.00018 0.00000 -0.00018 -3.13422 D96 0.00620 -0.00000 -0.00063 0.00000 -0.00063 0.00556 D97 -0.00599 -0.00002 -0.00075 0.00000 -0.00075 -0.00674 D98 -3.13207 -0.00002 -0.00079 0.00000 -0.00079 -3.13287 D99 3.11443 -0.00005 -0.00075 0.00000 -0.00075 3.11368 D100 -0.01165 -0.00005 -0.00080 0.00000 -0.00080 -0.01245 D101 0.00145 0.00002 0.00047 0.00000 0.00047 0.00192 D102 3.13771 -0.00001 0.00001 0.00000 0.00001 3.13772 D103 -3.13878 0.00003 0.00092 0.00000 0.00092 -3.13786 D104 -0.00252 0.00000 0.00046 0.00000 0.00046 -0.00206 D105 0.00524 -0.00002 -0.00017 0.00000 -0.00017 0.00508 D106 -3.13102 0.00001 0.00029 0.00000 0.00029 -3.13072 D107 3.13124 -0.00003 -0.00012 0.00000 -0.00012 3.13112 D108 -0.00502 0.00001 0.00034 0.00000 0.00034 -0.00468 D109 -3.07006 -0.00001 0.00078 0.00000 0.00078 -3.06927 D110 0.06231 -0.00005 0.00046 0.00000 0.00046 0.06277 D111 -0.01498 0.00006 0.00153 0.00000 0.00153 -0.01345 D112 3.11739 0.00002 0.00121 0.00000 0.00121 3.11860 D113 3.07755 0.00002 -0.00149 0.00000 -0.00149 3.07606 D114 -0.04497 -0.00007 -0.00067 0.00000 -0.00067 -0.04564 D115 0.02224 -0.00005 -0.00224 0.00000 -0.00224 0.01999 D116 -3.10028 -0.00013 -0.00143 0.00000 -0.00143 -3.10171 D117 -0.00019 -0.00003 -0.00002 0.00000 -0.00002 -0.00021 D118 -3.14141 -0.00003 -0.00061 0.00000 -0.00061 3.14116 D119 -3.13269 0.00001 0.00029 0.00000 0.00029 -3.13240 D120 0.00928 0.00001 -0.00030 0.00000 -0.00030 0.00898 D121 -0.01444 0.00000 0.00146 0.00000 0.00146 -0.01298 D122 -3.13760 -0.00001 0.00051 0.00000 0.00051 -3.13709 D123 3.10818 0.00009 0.00066 0.00000 0.00066 3.10884 D124 -0.01498 0.00008 -0.00030 0.00000 -0.00030 -0.01527 D125 0.00823 -0.00001 -0.00078 0.00000 -0.00078 0.00745 D126 3.14106 0.00002 0.00019 0.00000 0.00019 3.14125 D127 -3.13374 -0.00001 -0.00019 0.00000 -0.00019 -3.13393 D128 -0.00091 0.00002 0.00079 0.00000 0.00079 -0.00012 D129 -0.00092 0.00003 0.00006 0.00000 0.00006 -0.00085 D130 -3.13374 -0.00001 -0.00092 0.00000 -0.00092 -3.13465 D131 3.12205 0.00004 0.00102 0.00000 0.00102 3.12307 D132 -0.01077 0.00000 0.00005 0.00000 0.00005 -0.01072 D133 -3.04625 -0.00007 -0.00392 0.00000 -0.00392 -3.05018 D134 0.07740 -0.00008 -0.00501 0.00000 -0.00502 0.07238 D135 -0.03305 0.00013 0.00262 0.00000 0.00262 -0.03043 D136 3.09060 0.00013 0.00153 0.00000 0.00153 3.09213 D137 3.04095 0.00006 0.00475 0.00000 0.00475 3.04570 D138 -0.08499 0.00005 0.00465 0.00000 0.00465 -0.08034 D139 0.03118 -0.00011 -0.00181 0.00000 -0.00181 0.02937 D140 -3.09475 -0.00012 -0.00191 0.00000 -0.00191 -3.09667 D141 0.01377 -0.00007 -0.00187 0.00000 -0.00187 0.01190 D142 -3.13501 -0.00004 -0.00140 0.00000 -0.00140 -3.13641 D143 -3.11006 -0.00006 -0.00077 0.00000 -0.00077 -3.11083 D144 0.02435 -0.00003 -0.00031 0.00000 -0.00031 0.02404 D145 -0.01021 0.00002 0.00026 0.00000 0.00026 -0.00995 D146 3.14156 0.00002 -0.00015 0.00000 -0.00015 3.14141 D147 3.11567 0.00003 0.00036 0.00000 0.00036 3.11603 D148 -0.01574 0.00003 -0.00005 0.00000 -0.00005 -0.01579 D149 0.00756 -0.00002 0.00029 0.00000 0.00029 0.00785 D150 3.13666 0.00003 0.00112 0.00000 0.00112 3.13777 D151 -3.12681 -0.00005 -0.00018 0.00000 -0.00018 -3.12699 D152 0.00228 0.00000 0.00065 0.00000 0.00065 0.00293 D153 -0.00935 0.00005 0.00051 0.00000 0.00051 -0.00885 D154 -3.13844 -0.00000 -0.00032 0.00000 -0.00032 -3.13875 D155 3.12201 0.00004 0.00092 0.00000 0.00092 3.12293 D156 -0.00708 -0.00001 0.00010 0.00000 0.00010 -0.00698 D157 3.10223 0.00006 0.00234 0.00000 0.00234 3.10457 D158 -0.05862 0.00002 0.00167 0.00000 0.00167 -0.05695 D159 -0.00338 0.00001 -0.00086 0.00000 -0.00086 -0.00424 D160 3.11896 -0.00003 -0.00153 0.00000 -0.00153 3.11743 D161 -3.09492 -0.00006 -0.00255 0.00000 -0.00255 -3.09747 D162 0.07914 0.00001 0.00027 0.00000 0.00027 0.07941 D163 0.01127 -0.00002 0.00066 0.00000 0.00066 0.01193 D164 -3.09786 0.00005 0.00348 0.00000 0.00348 -3.09438 D165 -0.00601 0.00001 0.00028 0.00000 0.00028 -0.00573 D166 3.13292 -0.00000 0.00033 0.00000 0.00033 3.13325 D167 -3.12842 0.00005 0.00094 0.00000 0.00093 -3.12749 D168 0.01050 0.00003 0.00099 0.00000 0.00099 0.01149 D169 -0.00981 0.00002 0.00013 0.00000 0.00013 -0.00968 D170 -3.13952 0.00003 0.00042 0.00000 0.00042 -3.13910 D171 3.09890 -0.00005 -0.00271 0.00000 -0.00271 3.09619 D172 -0.03081 -0.00004 -0.00242 0.00000 -0.00242 -0.03323 D173 0.00753 -0.00002 0.00052 0.00000 0.00052 0.00806 D174 -3.14101 -0.00001 0.00040 0.00000 0.00040 -3.14061 D175 -3.13139 0.00000 0.00047 0.00000 0.00047 -3.13092 D176 0.00325 0.00001 0.00035 0.00000 0.00035 0.00360 D177 0.00037 0.00000 -0.00073 0.00000 -0.00073 -0.00036 D178 -3.13426 -0.00001 -0.00060 0.00000 -0.00060 -3.13487 D179 3.13001 -0.00001 -0.00102 0.00000 -0.00102 3.12899 D180 -0.00462 -0.00002 -0.00090 0.00000 -0.00090 -0.00552 D181 -3.10795 -0.00002 -0.00079 0.00000 -0.00079 -3.10874 D182 0.02005 -0.00007 0.00030 0.00000 0.00030 0.02035 D183 0.01998 0.00004 -0.00055 0.00000 -0.00055 0.01942 D184 -3.13521 -0.00001 0.00053 0.00000 0.00053 -3.13468 D185 3.11580 0.00000 -0.00052 0.00000 -0.00052 3.11528 D186 -0.01335 0.00002 -0.00055 0.00000 -0.00055 -0.01390 D187 -0.01282 -0.00005 -0.00079 0.00000 -0.00079 -0.01360 D188 3.14122 -0.00004 -0.00082 0.00000 -0.00082 3.14040 D189 -0.00938 0.00002 0.00175 0.00000 0.00175 -0.00762 D190 3.13403 -0.00003 0.00103 0.00000 0.00103 3.13505 D191 -3.13752 0.00006 0.00067 0.00000 0.00067 -3.13685 D192 0.00589 0.00002 -0.00006 0.00000 -0.00006 0.00583 D193 -0.00505 0.00002 0.00094 0.00000 0.00094 -0.00411 D194 -3.13812 0.00002 0.00100 0.00000 0.00100 -3.13712 D195 3.12418 0.00000 0.00097 0.00000 0.00097 3.12515 D196 -0.00889 0.00001 0.00103 0.00000 0.00103 -0.00786 D197 -0.00868 -0.00005 -0.00160 0.00000 -0.00160 -0.01028 D198 3.14007 -0.00002 -0.00124 0.00000 -0.00124 3.13883 D199 3.13109 0.00000 -0.00086 0.00000 -0.00086 3.13023 D200 -0.00334 0.00003 -0.00051 0.00000 -0.00051 -0.00385 D201 0.01582 0.00003 0.00026 0.00000 0.00026 0.01608 D202 -3.13293 0.00000 -0.00009 0.00000 -0.00009 -3.13302 D203 -3.13432 0.00003 0.00021 0.00000 0.00021 -3.13412 D204 0.00011 0.00000 -0.00015 0.00000 -0.00015 -0.00004 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.047507 0.001800 NO RMS Displacement 0.010247 0.001200 NO Predicted change in Energy=-2.271824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487878 -0.205710 -1.128271 2 6 0 -0.821608 -0.388433 -2.861150 3 1 0 -0.636771 -1.458528 -2.998259 4 1 0 -1.630197 -0.122137 -3.548146 5 6 0 0.458942 0.398022 -3.183824 6 1 0 0.537006 0.490696 -4.273082 7 1 0 0.398661 1.421227 -2.792587 8 6 0 1.728298 -0.289811 -2.660971 9 1 0 2.611245 0.090117 -3.181363 10 1 0 1.678190 -1.364255 -2.861577 11 15 0 1.986129 -0.037843 -0.831134 12 46 0 0.038488 0.212391 0.516996 13 6 0 -2.271284 -1.839142 -0.880461 14 6 0 -3.508225 -2.168829 -1.447827 15 6 0 -1.556608 -2.812867 -0.166981 16 6 0 -4.026570 -3.455152 -1.297239 17 1 0 -4.070363 -1.418380 -1.993812 18 6 0 -2.073794 -4.099624 -0.025629 19 1 0 -0.606448 -2.548281 0.290240 20 6 0 -3.310820 -4.421191 -0.588095 21 1 0 -4.990321 -3.701602 -1.732653 22 1 0 -1.517795 -4.844717 0.535096 23 1 0 -3.718323 -5.420591 -0.469366 24 6 0 -2.861722 0.981833 -1.318951 25 6 0 -2.793392 1.998996 -2.281731 26 6 0 -3.950451 0.949252 -0.433749 27 6 0 -3.802775 2.957437 -2.369754 28 1 0 -1.950692 2.057305 -2.963050 29 6 0 -4.959672 1.904284 -0.531152 30 1 0 -4.001483 0.192859 0.340418 31 6 0 -4.890333 2.909190 -1.497261 32 1 0 -3.737340 3.739973 -3.119642 33 1 0 -5.792922 1.868295 0.163346 34 1 0 -5.676032 3.655464 -1.565488 35 6 0 2.990401 -1.482855 -0.345183 36 6 0 2.518678 -2.768489 -0.652019 37 6 0 4.134898 -1.345054 0.448872 38 6 0 3.201284 -3.896544 -0.202807 39 1 0 1.605730 -2.893517 -1.228601 40 6 0 4.815249 -2.476944 0.897924 41 1 0 4.481927 -0.356464 0.725358 42 6 0 4.355401 -3.752303 0.570338 43 1 0 2.829735 -4.886493 -0.450361 44 1 0 5.702050 -2.359478 1.513185 45 1 0 4.886392 -4.630780 0.924088 46 6 0 3.114381 1.400728 -0.806883 47 6 0 4.334934 1.378354 -1.500034 48 6 0 2.736435 2.559156 -0.116810 49 6 0 5.161274 2.499713 -1.506274 50 1 0 4.648803 0.477676 -2.020098 51 6 0 3.562428 3.684274 -0.132642 52 1 0 1.815329 2.560134 0.454049 53 6 0 4.772349 3.656554 -0.825431 54 1 0 6.107457 2.471576 -2.038447 55 1 0 3.262544 4.577208 0.407076 56 1 0 5.416422 4.530930 -0.831269 57 6 0 -1.583956 0.519269 1.721365 58 6 0 -2.297211 -0.519505 2.326605 59 6 0 -2.003732 1.837828 1.932302 60 6 0 -3.424384 -0.246986 3.109847 61 1 0 -1.989348 -1.549743 2.184726 62 6 0 -3.123861 2.112986 2.718959 63 1 0 -1.462661 2.659593 1.472029 64 6 0 -3.844828 1.069658 3.303380 65 1 0 -3.971694 -1.066727 3.568701 66 1 0 -3.437939 3.142902 2.868585 67 1 0 -4.721369 1.281364 3.909289 68 35 0 1.543076 0.461854 2.512584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139392 0.0699447 0.0636115 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5588.2225225859 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5588.0009614267 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25016 LenP2D= 76275. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002508 0.000013 -0.001402 Ang= 0.33 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36237311 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25016 LenP2D= 76275. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000118970 -0.000086350 -0.000211904 2 6 0.000014853 0.000129435 0.000005819 3 1 -0.000088327 0.000025986 0.000022782 4 1 0.000081479 -0.000111052 -0.000024885 5 6 0.000213502 0.000027665 0.000183649 6 1 -0.000012382 0.000002966 0.000042932 7 1 0.000003846 0.000043758 0.000017201 8 6 -0.000312811 -0.000093093 -0.000036314 9 1 -0.000094252 0.000034212 -0.000039693 10 1 0.000034418 0.000040072 -0.000008180 11 15 -0.000077416 -0.000211373 -0.000028322 12 46 0.000381042 0.000781121 0.000519469 13 6 -0.000267526 -0.000091492 -0.000093293 14 6 0.000234962 0.000070529 0.000153774 15 6 -0.000101059 0.000064112 -0.000128218 16 6 0.000063921 0.000160448 -0.000004422 17 1 0.000071563 0.000019091 -0.000050078 18 6 0.000135400 -0.000072865 0.000048525 19 1 -0.000037013 -0.000052758 -0.000044230 20 6 -0.000203104 -0.000080274 -0.000057276 21 1 -0.000020282 -0.000040876 0.000004554 22 1 -0.000010154 0.000006835 0.000000073 23 1 0.000019601 0.000000019 0.000008080 24 6 0.000149986 0.000005158 -0.000134817 25 6 -0.000103657 0.000025352 0.000027987 26 6 0.000017385 0.000032670 -0.000109142 27 6 -0.000017587 0.000062556 -0.000009056 28 1 0.000075428 0.000006075 -0.000084466 29 6 0.000025303 0.000043643 0.000106437 30 1 -0.000000492 -0.000008481 0.000139288 31 6 -0.000005012 -0.000032026 0.000009985 32 1 0.000015182 -0.000004740 -0.000001581 33 1 -0.000020040 -0.000006538 -0.000024214 34 1 0.000011239 0.000009984 -0.000014619 35 6 0.000340447 -0.000127178 -0.000037623 36 6 -0.000096185 0.000147067 0.000087334 37 6 -0.000086161 0.000101974 -0.000143151 38 6 -0.000045173 -0.000058790 -0.000034032 39 1 -0.000120020 -0.000094986 0.000024181 40 6 -0.000035431 0.000055437 -0.000012150 41 1 -0.000048381 -0.000117958 0.000142045 42 6 0.000065955 -0.000032449 0.000042178 43 1 -0.000005547 -0.000009883 0.000014553 44 1 0.000011090 -0.000006548 -0.000019349 45 1 -0.000005649 -0.000010836 0.000015937 46 6 -0.000017495 0.000018052 -0.000206736 47 6 -0.000082558 -0.000038403 0.000067281 48 6 -0.000100087 0.000079611 0.000159380 49 6 0.000062496 -0.000008274 0.000055041 50 1 0.000076102 -0.000049198 0.000007176 51 6 -0.000001864 0.000019404 -0.000017097 52 1 0.000052491 0.000061313 -0.000093582 53 6 0.000009350 -0.000048783 -0.000026941 54 1 0.000009840 0.000002884 -0.000010059 55 1 -0.000006544 -0.000011273 0.000004833 56 1 -0.000001036 -0.000004500 -0.000000415 57 6 -0.000401640 -0.000242125 -0.000134103 58 6 -0.000160458 -0.000131089 -0.000157402 59 6 -0.000134120 -0.000074990 0.000115119 60 6 0.000041350 -0.000065401 -0.000028891 61 1 0.000034972 -0.000062922 0.000209497 62 6 0.000116801 -0.000014106 -0.000068878 63 1 -0.000020712 0.000097097 -0.000001996 64 6 0.000046032 0.000013562 0.000005652 65 1 0.000030880 -0.000006255 0.000036983 66 1 -0.000026008 -0.000008919 0.000004442 67 1 0.000005903 -0.000010974 -0.000022484 68 35 0.000194394 -0.000060332 -0.000162583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781121 RMS 0.000116437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507081 RMS 0.000076508 Search for a local minimum. Step number 83 out of a maximum of 408 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 68 69 70 71 72 73 74 77 78 79 80 81 82 83 DE= -2.43D-05 DEPred=-2.27D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.6440D-01 2.1350D-01 Trust test= 1.07D+00 RLast= 7.12D-02 DXMaxT set to 1.64D-01 ITU= 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 ITU= -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00020 0.00054 0.00143 0.00231 0.00313 Eigenvalues --- 0.00498 0.00717 0.00823 0.01168 0.01315 Eigenvalues --- 0.01426 0.01602 0.01661 0.01713 0.01731 Eigenvalues --- 0.01931 0.01963 0.01998 0.02029 0.02058 Eigenvalues --- 0.02075 0.02076 0.02082 0.02085 0.02104 Eigenvalues --- 0.02106 0.02119 0.02120 0.02124 0.02127 Eigenvalues --- 0.02133 0.02135 0.02139 0.02142 0.02142 Eigenvalues --- 0.02143 0.02146 0.02149 0.02150 0.02154 Eigenvalues --- 0.02157 0.02160 0.02168 0.02171 0.02184 Eigenvalues --- 0.02186 0.02191 0.02212 0.02218 0.02257 Eigenvalues --- 0.02278 0.02356 0.02414 0.02492 0.02528 Eigenvalues --- 0.02903 0.03164 0.03566 0.04140 0.04410 Eigenvalues --- 0.04592 0.04802 0.05085 0.05632 0.05952 Eigenvalues --- 0.07103 0.07578 0.08190 0.08238 0.08582 Eigenvalues --- 0.08882 0.09260 0.09448 0.10701 0.11020 Eigenvalues --- 0.11471 0.12437 0.13173 0.13887 0.14461 Eigenvalues --- 0.15629 0.15774 0.15883 0.15922 0.15971 Eigenvalues --- 0.15977 0.15990 0.15992 0.15996 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16014 0.16023 0.16038 0.16069 0.16096 Eigenvalues --- 0.16145 0.16184 0.16331 0.16526 0.16817 Eigenvalues --- 0.16894 0.17634 0.17929 0.19787 0.21382 Eigenvalues --- 0.21544 0.21870 0.21923 0.21990 0.22008 Eigenvalues --- 0.22027 0.22037 0.22064 0.22072 0.22081 Eigenvalues --- 0.22250 0.22619 0.22926 0.23148 0.23540 Eigenvalues --- 0.23586 0.23823 0.24070 0.24666 0.24958 Eigenvalues --- 0.25572 0.26763 0.27467 0.28415 0.29482 Eigenvalues --- 0.32973 0.33792 0.34052 0.34180 0.34243 Eigenvalues --- 0.34317 0.34533 0.34772 0.35002 0.35040 Eigenvalues --- 0.35064 0.35096 0.35115 0.35140 0.35187 Eigenvalues --- 0.35235 0.35260 0.35266 0.35269 0.35283 Eigenvalues --- 0.35298 0.35445 0.35472 0.35486 0.35509 Eigenvalues --- 0.35655 0.35892 0.35974 0.36155 0.36445 Eigenvalues --- 0.36860 0.38022 0.40868 0.41405 0.41602 Eigenvalues --- 0.41790 0.41885 0.41916 0.42206 0.42294 Eigenvalues --- 0.42563 0.43145 0.44112 0.44945 0.45207 Eigenvalues --- 0.45315 0.45486 0.45583 0.45706 0.45799 Eigenvalues --- 0.46025 0.46098 0.46241 0.46275 0.46344 Eigenvalues --- 0.46405 0.46499 0.46540 0.46758 0.46830 Eigenvalues --- 0.47232 0.51293 1.59437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.32025390D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49915 -2.00000 0.34247 0.15838 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01749217 RMS(Int)= 0.00011474 Iteration 2 RMS(Cart)= 0.00019445 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52533 0.00017 0.00016 0.00154 0.00171 3.52704 R2 4.31400 -0.00009 0.00009 -0.00273 -0.00269 4.31131 R3 3.45527 -0.00011 -0.00013 -0.00149 -0.00162 3.45365 R4 3.45053 0.00022 0.00012 0.00018 0.00030 3.45083 R5 2.06842 0.00001 -0.00001 -0.00005 -0.00006 2.06836 R6 2.06724 -0.00002 0.00000 -0.00002 -0.00001 2.06722 R7 2.90455 0.00004 0.00045 -0.00096 -0.00048 2.90407 R8 2.07110 0.00003 -0.00004 0.00020 0.00017 2.07126 R9 2.07324 0.00001 -0.00004 0.00034 0.00030 2.07354 R10 2.90167 0.00023 0.00086 -0.00090 0.00003 2.90170 R11 2.06556 0.00009 0.00008 0.00019 0.00027 2.06583 R12 2.06766 -0.00003 0.00001 -0.00028 -0.00027 2.06739 R13 3.52436 0.00001 -0.00010 -0.00032 -0.00040 3.52396 R14 4.50111 0.00010 0.00036 -0.00210 -0.00179 4.49932 R15 3.44986 0.00017 0.00020 0.00128 0.00149 3.45135 R16 3.45517 0.00004 0.00021 -0.00089 -0.00068 3.45449 R17 3.86217 -0.00024 0.00040 -0.00020 0.00019 3.86236 R18 4.74633 0.00002 0.00025 -0.00214 -0.00189 4.74445 R19 2.64603 0.00027 0.00004 0.00037 0.00041 2.64644 R20 2.65098 0.00005 0.00004 -0.00019 -0.00015 2.65083 R21 2.63614 -0.00003 0.00004 -0.00033 -0.00029 2.63585 R22 2.05039 0.00005 0.00003 0.00015 0.00018 2.05058 R23 2.63426 0.00005 -0.00006 0.00053 0.00047 2.63473 R24 2.05439 0.00006 0.00001 0.00020 0.00021 2.05459 R25 2.63779 0.00015 -0.00001 0.00048 0.00047 2.63826 R26 2.05202 -0.00002 -0.00001 -0.00004 -0.00005 2.05197 R27 2.63886 -0.00009 0.00003 -0.00033 -0.00030 2.63857 R28 2.05165 -0.00000 -0.00001 0.00001 0.00001 2.05165 R29 2.05186 0.00001 0.00001 0.00000 0.00001 2.05187 R30 2.64982 0.00008 0.00001 -0.00018 -0.00017 2.64965 R31 2.65234 -0.00005 0.00000 -0.00049 -0.00049 2.65185 R32 2.63562 0.00003 0.00002 -0.00007 -0.00005 2.63556 R33 2.05080 -0.00010 -0.00010 0.00001 -0.00009 2.05071 R34 2.63215 -0.00000 -0.00002 -0.00004 -0.00006 2.63209 R35 2.04760 -0.00001 -0.00011 -0.00002 -0.00013 2.04747 R36 2.63639 -0.00001 -0.00000 -0.00004 -0.00005 2.63634 R37 2.05188 -0.00001 -0.00000 0.00002 0.00001 2.05189 R38 2.63751 -0.00001 -0.00003 0.00016 0.00013 2.63764 R39 2.05097 -0.00000 0.00001 -0.00000 0.00000 2.05097 R40 2.05181 0.00002 0.00001 0.00001 0.00002 2.05184 R41 2.65204 0.00004 -0.00002 0.00013 0.00010 2.65214 R42 2.64520 0.00016 0.00032 0.00067 0.00098 2.64618 R43 2.63225 0.00007 0.00010 0.00028 0.00038 2.63263 R44 2.05412 -0.00012 -0.00021 -0.00007 -0.00028 2.05384 R45 2.63595 -0.00000 -0.00010 -0.00034 -0.00044 2.63550 R46 2.04770 -0.00015 -0.00007 -0.00021 -0.00028 2.04742 R47 2.63923 -0.00008 -0.00012 -0.00022 -0.00034 2.63889 R48 2.05219 0.00001 0.00001 0.00002 0.00003 2.05222 R49 2.63569 0.00002 0.00007 0.00010 0.00017 2.63586 R50 2.05169 0.00000 -0.00001 -0.00003 -0.00004 2.05165 R51 2.05174 0.00002 0.00002 0.00001 0.00003 2.05177 R52 2.65283 -0.00004 -0.00007 -0.00069 -0.00077 2.65206 R53 2.64629 -0.00001 0.00015 -0.00016 -0.00001 2.64628 R54 2.63230 -0.00008 0.00000 0.00005 0.00006 2.63236 R55 2.05294 0.00001 -0.00006 0.00009 0.00002 2.05296 R56 2.63778 0.00000 -0.00006 -0.00021 -0.00027 2.63751 R57 2.04782 0.00007 0.00008 0.00020 0.00029 2.04811 R58 2.64095 0.00000 -0.00002 -0.00002 -0.00004 2.64091 R59 2.05213 -0.00001 -0.00001 -0.00001 -0.00001 2.05211 R60 2.63522 -0.00002 0.00000 0.00023 0.00023 2.63546 R61 2.05151 -0.00001 0.00000 -0.00004 -0.00003 2.05148 R62 2.05224 -0.00000 -0.00000 -0.00002 -0.00002 2.05222 R63 2.64163 0.00014 -0.00001 -0.00026 -0.00027 2.64136 R64 2.64515 -0.00007 0.00003 -0.00047 -0.00044 2.64470 R65 2.64444 0.00007 0.00013 0.00014 0.00027 2.64471 R66 2.04955 0.00018 0.00002 0.00007 0.00010 2.04965 R67 2.63834 0.00016 -0.00003 0.00020 0.00018 2.63852 R68 2.05269 0.00009 -0.00000 0.00029 0.00029 2.05298 R69 2.63736 0.00005 -0.00005 0.00009 0.00004 2.63740 R70 2.05457 0.00003 0.00002 0.00002 0.00004 2.05461 R71 2.63877 0.00007 0.00002 0.00005 0.00007 2.63884 R72 2.05430 -0.00001 -0.00000 0.00002 0.00002 2.05432 R73 2.05300 0.00002 0.00001 0.00005 0.00006 2.05306 A1 2.03599 0.00002 -0.00031 0.00126 0.00090 2.03690 A2 1.76340 0.00011 -0.00016 -0.00004 -0.00020 1.76320 A3 1.80845 -0.00009 0.00057 -0.00139 -0.00075 1.80769 A4 1.93094 -0.00023 0.00076 -0.00271 -0.00191 1.92903 A5 2.04791 0.00013 -0.00056 0.00092 0.00036 2.04826 A6 1.84709 0.00007 -0.00030 0.00201 0.00169 1.84878 A7 1.84671 0.00003 -0.00005 -0.00078 -0.00083 1.84588 A8 1.87079 -0.00009 -0.00026 -0.00053 -0.00081 1.86998 A9 2.02912 0.00006 0.00041 0.00243 0.00288 2.03200 A10 1.85891 0.00001 -0.00007 0.00040 0.00034 1.85925 A11 1.91054 -0.00009 -0.00011 -0.00108 -0.00122 1.90932 A12 1.93845 0.00008 0.00003 -0.00058 -0.00053 1.93792 A13 1.88731 0.00007 -0.00027 -0.00036 -0.00062 1.88669 A14 1.93539 -0.00001 -0.00002 0.00142 0.00141 1.93680 A15 1.96930 -0.00010 0.00069 0.00024 0.00090 1.97020 A16 1.85404 -0.00002 -0.00016 -0.00043 -0.00060 1.85344 A17 1.89380 0.00003 0.00000 -0.00173 -0.00173 1.89207 A18 1.91960 0.00004 -0.00029 0.00072 0.00044 1.92004 A19 1.92832 0.00007 0.00010 -0.00051 -0.00040 1.92793 A20 1.91728 -0.00007 0.00001 -0.00157 -0.00159 1.91569 A21 1.96910 0.00000 -0.00061 0.00248 0.00191 1.97101 A22 1.86610 0.00002 0.00001 0.00076 0.00077 1.86687 A23 1.88439 -0.00000 0.00029 -0.00132 -0.00105 1.88335 A24 1.89535 -0.00001 0.00023 0.00010 0.00032 1.89567 A25 2.04482 0.00008 -0.00041 0.00244 0.00202 2.04684 A26 1.80316 0.00001 0.00059 0.00280 0.00342 1.80658 A27 1.77687 -0.00010 -0.00024 -0.00044 -0.00065 1.77623 A28 1.96310 -0.00010 0.00437 -0.00516 -0.00076 1.96233 A29 1.99809 0.00016 -0.00326 0.00094 -0.00231 1.99577 A30 1.85437 -0.00008 -0.00128 -0.00018 -0.00151 1.85286 A31 1.69065 -0.00004 0.00097 -0.00217 -0.00110 1.68955 A32 1.49214 0.00002 -0.00010 -0.00047 -0.00025 1.49189 A33 3.00990 -0.00022 0.00061 -0.00462 -0.00363 3.00626 A34 3.08551 0.00004 -0.00266 0.00443 0.00177 3.08728 A35 1.54109 0.00019 0.00173 0.00216 0.00374 1.54484 A36 1.56322 -0.00017 -0.00250 0.00037 -0.00241 1.56081 A37 2.13402 0.00009 0.00033 -0.00115 -0.00082 2.13320 A38 2.06092 -0.00017 -0.00040 0.00076 0.00037 2.06128 A39 2.08598 0.00008 0.00005 0.00042 0.00047 2.08645 A40 2.09627 -0.00012 -0.00012 0.00012 -0.00001 2.09626 A41 2.09292 0.00008 0.00019 -0.00025 -0.00006 2.09286 A42 2.09391 0.00004 -0.00007 0.00013 0.00006 2.09397 A43 2.09818 -0.00005 0.00004 -0.00064 -0.00060 2.09758 A44 2.08315 0.00007 -0.00010 0.00027 0.00017 2.08333 A45 2.10166 -0.00001 0.00006 0.00037 0.00044 2.10209 A46 2.09726 0.00000 0.00007 -0.00039 -0.00032 2.09694 A47 2.08953 0.00004 -0.00005 0.00052 0.00047 2.09000 A48 2.09640 -0.00004 -0.00002 -0.00013 -0.00015 2.09625 A49 2.09484 0.00000 -0.00006 0.00029 0.00024 2.09507 A50 2.08963 -0.00001 0.00006 -0.00040 -0.00033 2.08929 A51 2.09862 0.00001 -0.00001 0.00012 0.00011 2.09873 A52 2.09381 0.00008 0.00002 0.00021 0.00024 2.09405 A53 2.09453 -0.00006 -0.00002 -0.00043 -0.00045 2.09408 A54 2.09483 -0.00002 -0.00000 0.00022 0.00021 2.09504 A55 2.10228 -0.00001 0.00028 -0.00275 -0.00247 2.09981 A56 2.09749 0.00004 -0.00016 0.00236 0.00220 2.09968 A57 2.08022 -0.00003 -0.00007 0.00021 0.00014 2.08036 A58 2.10198 0.00002 0.00003 0.00015 0.00018 2.10216 A59 2.10351 0.00004 0.00006 -0.00052 -0.00047 2.10304 A60 2.07766 -0.00006 -0.00009 0.00037 0.00028 2.07794 A61 2.09672 0.00001 0.00004 -0.00017 -0.00013 2.09660 A62 2.09826 -0.00008 -0.00001 -0.00060 -0.00060 2.09766 A63 2.08803 0.00007 -0.00004 0.00076 0.00072 2.08875 A64 2.09548 -0.00003 0.00001 -0.00032 -0.00030 2.09518 A65 2.08890 0.00002 -0.00001 0.00020 0.00019 2.08909 A66 2.09880 0.00000 -0.00001 0.00012 0.00011 2.09892 A67 2.10143 0.00003 0.00002 0.00001 0.00003 2.10146 A68 2.08150 -0.00002 -0.00006 0.00023 0.00017 2.08167 A69 2.10012 -0.00001 0.00004 -0.00026 -0.00022 2.09990 A70 2.09038 0.00000 -0.00004 0.00010 0.00007 2.09045 A71 2.09559 0.00000 0.00001 -0.00005 -0.00005 2.09554 A72 2.09718 -0.00000 0.00003 -0.00005 -0.00002 2.09717 A73 2.07374 0.00028 0.00110 0.00558 0.00673 2.08047 A74 2.12100 -0.00014 -0.00079 -0.00550 -0.00625 2.11475 A75 2.08178 -0.00013 -0.00017 -0.00050 -0.00063 2.08115 A76 2.10210 0.00005 0.00007 -0.00017 -0.00012 2.10198 A77 2.09862 0.00007 0.00010 0.00169 0.00180 2.10042 A78 2.08231 -0.00013 -0.00017 -0.00154 -0.00170 2.08061 A79 2.09617 0.00005 0.00006 0.00054 0.00059 2.09675 A80 2.09025 0.00008 0.00002 -0.00026 -0.00023 2.09002 A81 2.09667 -0.00012 -0.00009 -0.00025 -0.00034 2.09633 A82 2.09422 0.00004 0.00004 0.00050 0.00055 2.09477 A83 2.09100 -0.00001 -0.00003 -0.00016 -0.00019 2.09081 A84 2.09794 -0.00003 -0.00001 -0.00034 -0.00035 2.09759 A85 2.10085 0.00003 0.00002 -0.00012 -0.00011 2.10074 A86 2.08637 -0.00002 -0.00003 -0.00006 -0.00009 2.08628 A87 2.09593 -0.00001 0.00001 0.00018 0.00019 2.09613 A88 2.09083 -0.00003 -0.00002 -0.00022 -0.00023 2.09060 A89 2.09549 0.00001 -0.00002 0.00010 0.00008 2.09557 A90 2.09680 0.00002 0.00004 0.00012 0.00016 2.09696 A91 2.11464 -0.00051 0.00041 -0.00039 0.00003 2.11467 A92 2.08387 0.00047 -0.00029 -0.00021 -0.00049 2.08339 A93 2.08422 0.00004 -0.00013 0.00058 0.00045 2.08467 A94 2.10037 0.00001 0.00001 -0.00036 -0.00035 2.10002 A95 2.09530 -0.00010 -0.00002 -0.00112 -0.00114 2.09416 A96 2.08735 0.00009 0.00000 0.00148 0.00149 2.08884 A97 2.09612 -0.00004 0.00013 -0.00009 0.00004 2.09616 A98 2.08260 0.00012 0.00001 0.00013 0.00015 2.08275 A99 2.10393 -0.00008 -0.00017 -0.00006 -0.00023 2.10370 A100 2.09336 -0.00001 0.00009 0.00004 0.00013 2.09349 A101 2.09234 0.00001 -0.00005 -0.00009 -0.00014 2.09220 A102 2.09748 0.00000 -0.00004 0.00005 0.00001 2.09749 A103 2.09790 -0.00000 -0.00006 -0.00029 -0.00035 2.09756 A104 2.08735 0.00000 0.00002 0.00005 0.00007 2.08742 A105 2.09787 0.00000 0.00003 0.00023 0.00026 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0.00145 0.00132 0.00096 D178 -3.13487 0.00000 -0.00008 0.00113 0.00105 -3.13382 D179 3.12899 0.00001 -0.00025 0.00063 0.00038 3.12937 D180 -0.00552 -0.00000 -0.00021 0.00031 0.00010 -0.00541 D181 -3.10874 0.00000 0.00005 -0.00068 -0.00063 -3.10936 D182 0.02035 -0.00008 -0.00012 -0.00043 -0.00055 0.01980 D183 0.01942 0.00002 0.00009 -0.00055 -0.00046 0.01896 D184 -3.13468 -0.00006 -0.00007 -0.00030 -0.00038 -3.13506 D185 3.11528 0.00001 -0.00036 0.00128 0.00092 3.11619 D186 -0.01390 0.00002 -0.00058 0.00333 0.00275 -0.01115 D187 -0.01360 -0.00001 -0.00041 0.00116 0.00075 -0.01286 D188 3.14040 0.00001 -0.00062 0.00321 0.00258 -3.14020 D189 -0.00762 -0.00002 0.00033 -0.00064 -0.00031 -0.00793 D190 3.13505 -0.00005 0.00006 -0.00021 -0.00015 3.13490 D191 -3.13685 0.00006 0.00049 -0.00088 -0.00039 -3.13724 D192 0.00583 0.00004 0.00022 -0.00045 -0.00023 0.00560 D193 -0.00411 -0.00001 0.00031 -0.00057 -0.00026 -0.00437 D194 -3.13712 -0.00000 0.00020 0.00012 0.00032 -3.13680 D195 3.12515 -0.00002 0.00052 -0.00261 -0.00209 3.12307 D196 -0.00786 -0.00002 0.00041 -0.00192 -0.00150 -0.00936 D197 -0.01028 0.00001 -0.00043 0.00123 0.00080 -0.00948 D198 3.13883 0.00001 -0.00024 -0.00003 -0.00027 3.13856 D199 3.13023 0.00003 -0.00016 0.00080 0.00064 3.13086 D200 -0.00385 0.00003 0.00003 -0.00046 -0.00042 -0.00428 D201 0.01608 0.00001 0.00012 -0.00063 -0.00051 0.01557 D202 -3.13302 0.00001 -0.00007 0.00063 0.00055 -3.13247 D203 -3.13412 0.00000 0.00023 -0.00132 -0.00110 -3.13522 D204 -0.00004 0.00000 0.00003 -0.00007 -0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.091345 0.001800 NO RMS Displacement 0.017499 0.001200 NO Predicted change in Energy=-1.494637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.488447 -0.207338 -1.128079 2 6 0 -0.825575 -0.385171 -2.863745 3 1 0 -0.641112 -1.454969 -3.003394 4 1 0 -1.636348 -0.117329 -3.547548 5 6 0 0.454101 0.400346 -3.190936 6 1 0 0.531479 0.486469 -4.280867 7 1 0 0.394265 1.426272 -2.806370 8 6 0 1.725072 -0.283833 -2.667163 9 1 0 2.607348 0.100345 -3.185868 10 1 0 1.677646 -1.357740 -2.870495 11 15 0 1.982388 -0.035350 -0.836993 12 46 0 0.037983 0.214433 0.514215 13 6 0 -2.261087 -1.844832 -0.879593 14 6 0 -3.492571 -2.184300 -1.453555 15 6 0 -1.544095 -2.811228 -0.158666 16 6 0 -4.002720 -3.473788 -1.303475 17 1 0 -4.056851 -1.438689 -2.004130 18 6 0 -2.053790 -4.101211 -0.017060 19 1 0 -0.598488 -2.538735 0.303584 20 6 0 -3.284430 -4.432989 -0.587162 21 1 0 -4.961818 -3.728461 -1.744337 22 1 0 -1.496082 -4.840953 0.549034 23 1 0 -3.685663 -5.435000 -0.469051 24 6 0 -2.867936 0.974464 -1.315158 25 6 0 -2.797394 1.999130 -2.269655 26 6 0 -3.960825 0.932033 -0.435926 27 6 0 -3.808425 2.956010 -2.355282 28 1 0 -1.951473 2.064173 -2.946278 29 6 0 -4.972226 1.884911 -0.531354 30 1 0 -4.012817 0.169653 0.332184 31 6 0 -4.900301 2.897948 -1.488842 32 1 0 -3.741242 3.744483 -3.098778 33 1 0 -5.809059 1.841440 0.158395 34 1 0 -5.687412 3.642940 -1.554952 35 6 0 2.990244 -1.477872 -0.348118 36 6 0 2.543918 -2.767578 -0.675423 37 6 0 4.115584 -1.331143 0.472200 38 6 0 3.231833 -3.889541 -0.218498 39 1 0 1.646326 -2.902769 -1.273158 40 6 0 4.800964 -2.456785 0.928524 41 1 0 4.444357 -0.340189 0.761644 42 6 0 4.365800 -3.735853 0.581845 43 1 0 2.879849 -4.882605 -0.481748 44 1 0 5.672128 -2.331730 1.564254 45 1 0 4.900561 -4.609809 0.941127 46 6 0 3.108433 1.404462 -0.810844 47 6 0 4.339484 1.375918 -1.484093 48 6 0 2.717760 2.569772 -0.139721 49 6 0 5.165084 2.497870 -1.488021 50 1 0 4.660844 0.469766 -1.989902 51 6 0 3.542940 3.695339 -0.153179 52 1 0 1.787273 2.575814 0.415981 53 6 0 4.764639 3.661053 -0.824934 54 1 0 6.119989 2.464958 -2.004081 55 1 0 3.233600 4.593333 0.372591 56 1 0 5.408725 4.535419 -0.828284 57 6 0 -1.584100 0.518304 1.720003 58 6 0 -2.289482 -0.520543 2.333955 59 6 0 -2.011376 1.835525 1.922511 60 6 0 -3.416428 -0.249491 3.118287 61 1 0 -1.975794 -1.549923 2.198346 62 6 0 -3.131013 2.109568 2.710424 63 1 0 -1.477748 2.657302 1.453296 64 6 0 -3.843967 1.065984 3.304229 65 1 0 -3.957709 -1.069444 3.583911 66 1 0 -3.451129 3.138617 2.853135 67 1 0 -4.720385 1.276790 3.910687 68 35 0 1.538048 0.462632 2.512109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139521 0.0700134 0.0636748 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5589.2406075462 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5589.0190553122 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25025 LenP2D= 76294. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000236 0.000160 -0.001420 Ang= 0.17 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36238166 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25025 LenP2D= 76294. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000031122 0.000265865 -0.000138189 2 6 0.000116698 0.000034432 -0.000025596 3 1 -0.000053456 -0.000005201 0.000054270 4 1 0.000065367 -0.000105502 0.000009387 5 6 0.000061791 0.000158781 -0.000027447 6 1 0.000045543 0.000013336 0.000004367 7 1 0.000055078 -0.000130479 0.000019973 8 6 -0.000339382 -0.000174326 0.000032664 9 1 -0.000064290 -0.000047622 -0.000013754 10 1 -0.000017291 -0.000017934 0.000096511 11 15 -0.000002531 -0.000463991 0.000049777 12 46 0.000461102 0.000640133 0.000396688 13 6 -0.000033068 -0.000154138 -0.000120132 14 6 0.000203339 0.000085016 0.000139938 15 6 0.000037628 -0.000049735 -0.000019069 16 6 -0.000017552 -0.000002867 -0.000029614 17 1 0.000035561 0.000001944 -0.000010504 18 6 -0.000055660 -0.000002919 0.000018340 19 1 0.000023222 -0.000036810 0.000063437 20 6 -0.000063239 0.000031054 -0.000039103 21 1 -0.000007335 -0.000019941 0.000000071 22 1 0.000013060 -0.000004063 -0.000003891 23 1 -0.000001899 -0.000023289 -0.000008213 24 6 -0.000028887 -0.000001078 0.000005547 25 6 -0.000065468 0.000123820 0.000025981 26 6 -0.000054875 -0.000051411 -0.000037161 27 6 -0.000015032 0.000026719 0.000044096 28 1 0.000037508 0.000058954 -0.000081498 29 6 0.000034306 0.000093895 0.000013182 30 1 0.000026879 -0.000104068 0.000051822 31 6 0.000051698 -0.000086231 -0.000004947 32 1 0.000005596 -0.000011692 -0.000017279 33 1 -0.000019705 -0.000008643 -0.000025448 34 1 0.000018487 -0.000006994 -0.000003068 35 6 0.000086772 0.000049046 0.000007332 36 6 -0.000003457 0.000213160 -0.000134068 37 6 -0.000083948 0.000133962 -0.000021346 38 6 -0.000035731 -0.000099791 -0.000013097 39 1 -0.000061063 0.000040954 -0.000031497 40 6 -0.000018134 0.000018479 0.000041238 41 1 0.000009945 -0.000124818 0.000043934 42 6 0.000035543 0.000001278 0.000017109 43 1 0.000011975 0.000026104 0.000018548 44 1 -0.000002011 -0.000001663 -0.000007317 45 1 0.000001156 -0.000004816 0.000007514 46 6 0.000162632 -0.000002998 -0.000330907 47 6 -0.000152004 0.000045168 0.000163434 48 6 -0.000070935 -0.000163198 0.000053204 49 6 0.000009667 -0.000041575 0.000114403 50 1 -0.000030963 -0.000004034 -0.000027102 51 6 -0.000091622 0.000058705 -0.000000798 52 1 0.000065969 -0.000003308 -0.000062663 53 6 0.000083089 -0.000003357 -0.000022222 54 1 0.000001942 0.000022038 -0.000018085 55 1 -0.000029343 0.000008519 -0.000000867 56 1 0.000006679 0.000002903 -0.000004750 57 6 -0.000396160 -0.000116925 -0.000049014 58 6 0.000020918 -0.000220440 -0.000139492 59 6 0.000021119 0.000094210 -0.000047999 60 6 -0.000070818 -0.000005505 0.000034288 61 1 0.000026637 -0.000036299 0.000201000 62 6 0.000066435 -0.000039177 -0.000019241 63 1 -0.000004256 0.000007578 -0.000026155 64 6 0.000054507 0.000072358 0.000000985 65 1 0.000022114 0.000007452 0.000025945 66 1 -0.000021332 -0.000027641 0.000001094 67 1 -0.000015829 -0.000034324 -0.000015288 68 35 -0.000021566 0.000102941 -0.000179255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640133 RMS 0.000106720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373308 RMS 0.000073316 Search for a local minimum. Step number 84 out of a maximum of 408 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 68 69 70 71 72 73 74 77 78 79 80 81 82 83 84 DE= -8.55D-06 DEPred=-1.49D-05 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-02 DXNew= 2.7648D-01 2.9694D-01 Trust test= 5.72D-01 RLast= 9.90D-02 DXMaxT set to 2.76D-01 ITU= 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00012 0.00083 0.00159 0.00252 0.00343 Eigenvalues --- 0.00498 0.00734 0.00804 0.01159 0.01325 Eigenvalues --- 0.01444 0.01600 0.01670 0.01721 0.01764 Eigenvalues --- 0.01940 0.01992 0.02022 0.02029 0.02064 Eigenvalues --- 0.02072 0.02077 0.02081 0.02083 0.02103 Eigenvalues --- 0.02104 0.02117 0.02120 0.02124 0.02130 Eigenvalues --- 0.02132 0.02135 0.02138 0.02142 0.02143 Eigenvalues --- 0.02143 0.02146 0.02149 0.02150 0.02155 Eigenvalues --- 0.02157 0.02161 0.02170 0.02171 0.02183 Eigenvalues --- 0.02186 0.02194 0.02216 0.02220 0.02258 Eigenvalues --- 0.02275 0.02361 0.02416 0.02490 0.02535 Eigenvalues --- 0.02909 0.03158 0.03653 0.04145 0.04424 Eigenvalues --- 0.04591 0.04823 0.05047 0.05642 0.06094 Eigenvalues --- 0.07126 0.07506 0.08215 0.08266 0.08639 Eigenvalues --- 0.08923 0.09286 0.09536 0.10619 0.11193 Eigenvalues --- 0.11386 0.12481 0.13150 0.14269 0.14570 Eigenvalues --- 0.15635 0.15761 0.15882 0.15909 0.15972 Eigenvalues --- 0.15984 0.15990 0.15990 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16015 0.16030 0.16064 0.16093 0.16133 Eigenvalues --- 0.16152 0.16194 0.16384 0.16550 0.16780 Eigenvalues --- 0.17015 0.17662 0.18899 0.20098 0.21369 Eigenvalues --- 0.21602 0.21916 0.21963 0.21978 0.22020 Eigenvalues --- 0.22027 0.22032 0.22062 0.22073 0.22105 Eigenvalues --- 0.22300 0.22662 0.22950 0.23138 0.23539 Eigenvalues --- 0.23601 0.23860 0.24015 0.24757 0.25043 Eigenvalues --- 0.25483 0.26851 0.27620 0.28396 0.29646 Eigenvalues --- 0.33055 0.33795 0.34055 0.34180 0.34236 Eigenvalues --- 0.34332 0.34534 0.34772 0.35003 0.35042 Eigenvalues --- 0.35069 0.35096 0.35115 0.35141 0.35187 Eigenvalues --- 0.35238 0.35264 0.35267 0.35269 0.35284 Eigenvalues --- 0.35310 0.35447 0.35473 0.35487 0.35503 Eigenvalues --- 0.35641 0.35884 0.35980 0.36152 0.36444 Eigenvalues --- 0.36868 0.38307 0.40869 0.41403 0.41608 Eigenvalues --- 0.41855 0.41888 0.41949 0.42184 0.42418 Eigenvalues --- 0.42558 0.43191 0.44125 0.44946 0.45215 Eigenvalues --- 0.45347 0.45533 0.45609 0.45729 0.45797 Eigenvalues --- 0.46035 0.46173 0.46241 0.46275 0.46353 Eigenvalues --- 0.46404 0.46518 0.46678 0.46789 0.46850 Eigenvalues --- 0.47354 0.51175 1.59200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.13538362D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29409 1.78205 -2.00000 0.47126 0.45260 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02158077 RMS(Int)= 0.00027991 Iteration 2 RMS(Cart)= 0.00020538 RMS(Int)= 0.00008396 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00008396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52704 0.00000 -0.00164 0.00045 -0.00116 3.52588 R2 4.31131 -0.00003 0.00086 -0.00027 0.00046 4.31177 R3 3.45365 0.00019 0.00120 0.00027 0.00147 3.45512 R4 3.45083 0.00002 -0.00040 0.00039 -0.00001 3.45082 R5 2.06836 0.00005 0.00016 -0.00002 0.00014 2.06850 R6 2.06722 -0.00002 0.00011 -0.00007 0.00004 2.06727 R7 2.90407 0.00012 0.00015 0.00037 0.00061 2.90469 R8 2.07126 0.00001 -0.00005 0.00003 -0.00002 2.07124 R9 2.07354 -0.00009 -0.00020 -0.00002 -0.00022 2.07332 R10 2.90170 0.00031 0.00033 0.00097 0.00152 2.90322 R11 2.06583 0.00003 -0.00008 0.00009 0.00000 2.06583 R12 2.06739 0.00008 0.00016 0.00015 0.00031 2.06770 R13 3.52396 -0.00001 -0.00092 0.00125 0.00039 3.52435 R14 4.49932 0.00002 0.00207 0.00066 0.00260 4.50192 R15 3.45135 -0.00019 -0.00150 0.00095 -0.00055 3.45080 R16 3.45449 0.00004 0.00066 0.00012 0.00078 3.45527 R17 3.86236 -0.00015 -0.00096 -0.00033 -0.00129 3.86107 R18 4.74445 0.00009 0.00037 0.00125 0.00162 4.74607 R19 2.64644 0.00023 0.00010 0.00032 0.00042 2.64686 R20 2.65083 0.00007 -0.00026 -0.00010 -0.00036 2.65047 R21 2.63585 0.00001 0.00004 0.00000 0.00005 2.63590 R22 2.05058 0.00002 -0.00015 0.00005 -0.00010 2.05048 R23 2.63473 -0.00008 -0.00019 0.00005 -0.00015 2.63458 R24 2.05459 -0.00005 -0.00023 -0.00013 -0.00035 2.05424 R25 2.63826 0.00002 -0.00011 0.00014 0.00004 2.63830 R26 2.05197 -0.00001 0.00001 -0.00003 -0.00002 2.05196 R27 2.63857 -0.00007 -0.00007 -0.00009 -0.00015 2.63841 R28 2.05165 -0.00000 0.00001 0.00001 0.00001 2.05166 R29 2.05187 0.00001 -0.00000 0.00003 0.00002 2.05189 R30 2.64965 0.00018 0.00011 0.00007 0.00018 2.64983 R31 2.65185 0.00003 0.00046 -0.00005 0.00041 2.65227 R32 2.63556 0.00003 0.00008 0.00003 0.00011 2.63568 R33 2.05071 -0.00005 0.00003 -0.00009 -0.00006 2.05064 R34 2.63209 0.00002 0.00007 -0.00000 0.00007 2.63216 R35 2.04747 0.00010 0.00040 -0.00001 0.00039 2.04787 R36 2.63634 0.00007 0.00005 0.00002 0.00008 2.63642 R37 2.05189 -0.00001 -0.00001 -0.00001 -0.00002 2.05187 R38 2.63764 -0.00007 -0.00004 -0.00007 -0.00011 2.63754 R39 2.05097 -0.00000 -0.00003 -0.00000 -0.00003 2.05094 R40 2.05184 0.00001 -0.00001 0.00003 0.00002 2.05185 R41 2.65214 -0.00024 -0.00055 0.00013 -0.00043 2.65171 R42 2.64618 0.00005 -0.00011 0.00007 -0.00005 2.64614 R43 2.63263 0.00004 0.00003 -0.00004 -0.00001 2.63262 R44 2.05384 -0.00005 0.00006 -0.00020 -0.00014 2.05370 R45 2.63550 0.00004 0.00009 0.00006 0.00015 2.63566 R46 2.04742 -0.00011 0.00001 -0.00014 -0.00014 2.04728 R47 2.63889 -0.00005 0.00001 -0.00004 -0.00003 2.63886 R48 2.05222 0.00000 -0.00005 0.00004 -0.00001 2.05221 R49 2.63586 0.00003 -0.00003 0.00004 0.00002 2.63588 R50 2.05165 0.00001 0.00004 0.00000 0.00004 2.05169 R51 2.05177 0.00001 -0.00004 0.00004 0.00000 2.05177 R52 2.65206 0.00021 0.00062 -0.00000 0.00061 2.65268 R53 2.64628 -0.00004 -0.00041 0.00018 -0.00023 2.64605 R54 2.63236 -0.00008 -0.00008 0.00005 -0.00003 2.63233 R55 2.05296 -0.00001 0.00011 -0.00009 0.00002 2.05298 R56 2.63751 0.00009 0.00026 -0.00008 0.00017 2.63768 R57 2.04811 0.00009 0.00008 0.00005 0.00013 2.04824 R58 2.64091 0.00002 0.00008 -0.00014 -0.00006 2.64085 R59 2.05211 -0.00000 0.00001 -0.00003 -0.00002 2.05210 R60 2.63546 -0.00005 -0.00016 0.00006 -0.00009 2.63537 R61 2.05148 -0.00000 0.00002 -0.00001 0.00002 2.05149 R62 2.05222 -0.00000 0.00000 -0.00001 -0.00000 2.05222 R63 2.64136 0.00019 0.00045 0.00002 0.00047 2.64183 R64 2.64470 0.00011 0.00033 -0.00019 0.00014 2.64484 R65 2.64471 -0.00006 -0.00036 0.00011 -0.00025 2.64446 R66 2.04965 0.00016 0.00001 0.00014 0.00015 2.04980 R67 2.63852 0.00008 -0.00000 0.00008 0.00008 2.63860 R68 2.05298 0.00001 -0.00019 0.00007 -0.00012 2.05286 R69 2.63740 0.00004 0.00007 0.00008 0.00015 2.63755 R70 2.05461 0.00001 -0.00002 0.00005 0.00003 2.05464 R71 2.63884 0.00001 -0.00001 0.00000 -0.00000 2.63884 R72 2.05432 -0.00002 -0.00004 -0.00002 -0.00006 2.05426 R73 2.05306 0.00000 -0.00004 0.00003 -0.00001 2.05305 A1 2.03690 -0.00000 -0.00129 0.00015 -0.00131 2.03559 A2 1.76320 0.00003 0.00014 0.00027 0.00039 1.76358 A3 1.80769 0.00009 0.00106 0.00082 0.00206 1.80975 A4 1.92903 -0.00005 0.00478 -0.00181 0.00307 1.93210 A5 2.04826 -0.00001 -0.00335 0.00153 -0.00181 2.04645 A6 1.84878 -0.00005 -0.00109 -0.00117 -0.00231 1.84647 A7 1.84588 0.00009 0.00004 0.00046 0.00049 1.84637 A8 1.86998 -0.00007 0.00030 -0.00027 -0.00002 1.86996 A9 2.03200 -0.00005 -0.00092 -0.00038 -0.00120 2.03081 A10 1.85925 -0.00002 0.00003 0.00003 0.00007 1.85932 A11 1.90932 -0.00006 0.00007 0.00007 0.00005 1.90937 A12 1.93792 0.00012 0.00052 0.00012 0.00068 1.93860 A13 1.88669 -0.00003 -0.00003 -0.00005 -0.00010 1.88659 A14 1.93680 -0.00008 -0.00067 -0.00058 -0.00125 1.93554 A15 1.97020 0.00007 0.00047 0.00083 0.00134 1.97154 A16 1.85344 0.00004 0.00050 -0.00005 0.00046 1.85390 A17 1.89207 0.00000 0.00043 -0.00012 0.00028 1.89235 A18 1.92004 0.00000 -0.00065 -0.00008 -0.00073 1.91931 A19 1.92793 0.00012 0.00042 -0.00029 0.00011 1.92804 A20 1.91569 -0.00003 -0.00000 0.00047 0.00044 1.91614 A21 1.97101 -0.00009 -0.00263 0.00109 -0.00145 1.96956 A22 1.86687 -0.00003 0.00009 -0.00012 -0.00001 1.86686 A23 1.88335 -0.00003 0.00072 -0.00088 -0.00020 1.88315 A24 1.89567 0.00007 0.00155 -0.00036 0.00118 1.89685 A25 2.04684 0.00002 -0.00157 0.00029 -0.00136 2.04548 A26 1.80658 -0.00018 -0.00057 -0.00002 -0.00047 1.80611 A27 1.77623 0.00008 -0.00233 0.00066 -0.00161 1.77462 A28 1.96233 0.00014 0.01034 -0.00368 0.00671 1.96904 A29 1.99577 -0.00002 -0.00619 0.00336 -0.00279 1.99299 A30 1.85286 -0.00007 -0.00036 -0.00058 -0.00102 1.85184 A31 1.68955 0.00006 0.00210 -0.00028 0.00220 1.69175 A32 1.49189 -0.00011 0.00037 0.00195 0.00281 1.49469 A33 3.00626 -0.00000 0.00889 -0.00444 0.00507 3.01133 A34 3.08728 0.00007 -0.00571 -0.00024 -0.00595 3.08133 A35 1.54484 -0.00006 -0.00224 0.00113 -0.00108 1.54376 A36 1.56081 0.00011 -0.00034 -0.00273 -0.00392 1.55689 A37 2.13320 0.00008 0.00079 -0.00056 0.00024 2.13345 A38 2.06128 -0.00005 -0.00027 0.00036 0.00010 2.06138 A39 2.08645 -0.00003 -0.00045 0.00014 -0.00030 2.08615 A40 2.09626 -0.00009 0.00001 -0.00018 -0.00017 2.09609 A41 2.09286 0.00007 -0.00002 0.00022 0.00021 2.09307 A42 2.09397 0.00003 -0.00000 -0.00005 -0.00005 2.09392 A43 2.09758 0.00005 0.00060 -0.00004 0.00056 2.09814 A44 2.08333 0.00003 -0.00032 -0.00006 -0.00038 2.08295 A45 2.10209 -0.00008 -0.00028 0.00011 -0.00017 2.10192 A46 2.09694 0.00003 0.00019 -0.00000 0.00018 2.09712 A47 2.09000 0.00000 -0.00010 0.00006 -0.00004 2.08996 A48 2.09625 -0.00004 -0.00008 -0.00006 -0.00014 2.09611 A49 2.09507 -0.00002 -0.00023 -0.00003 -0.00025 2.09482 A50 2.08929 0.00002 0.00022 -0.00001 0.00020 2.08950 A51 2.09873 -0.00000 0.00001 0.00004 0.00004 2.09877 A52 2.09405 0.00005 -0.00012 0.00010 -0.00002 2.09403 A53 2.09408 -0.00001 0.00025 -0.00003 0.00023 2.09431 A54 2.09504 -0.00004 -0.00013 -0.00008 -0.00021 2.09483 A55 2.09981 0.00037 0.00220 0.00019 0.00239 2.10220 A56 2.09968 -0.00037 -0.00212 -0.00024 -0.00235 2.09733 A57 2.08036 0.00000 0.00006 0.00003 0.00010 2.08046 A58 2.10216 -0.00007 -0.00025 -0.00001 -0.00026 2.10190 A59 2.10304 0.00012 0.00034 0.00009 0.00042 2.10347 A60 2.07794 -0.00005 -0.00008 -0.00008 -0.00016 2.07778 A61 2.09660 0.00001 -0.00002 -0.00004 -0.00006 2.09654 A62 2.09766 -0.00003 0.00023 -0.00001 0.00022 2.09788 A63 2.08875 0.00002 -0.00018 0.00005 -0.00013 2.08862 A64 2.09518 0.00003 0.00021 -0.00005 0.00016 2.09534 A65 2.08909 -0.00000 -0.00009 0.00006 -0.00003 2.08906 A66 2.09892 -0.00002 -0.00012 -0.00001 -0.00013 2.09879 A67 2.10146 0.00001 -0.00008 0.00004 -0.00004 2.10143 A68 2.08167 -0.00001 -0.00008 -0.00002 -0.00010 2.08157 A69 2.09990 0.00000 0.00016 -0.00002 0.00014 2.10004 A70 2.09045 0.00002 0.00005 0.00003 0.00009 2.09053 A71 2.09554 0.00000 0.00002 -0.00000 0.00002 2.09556 A72 2.09717 -0.00002 -0.00008 -0.00003 -0.00011 2.09706 A73 2.08047 -0.00036 -0.00076 -0.00095 -0.00163 2.07884 A74 2.11475 0.00034 0.00052 0.00114 0.00173 2.11648 A75 2.08115 0.00002 0.00009 -0.00011 0.00002 2.08117 A76 2.10198 0.00008 0.00026 0.00016 0.00041 2.10239 A77 2.10042 -0.00009 -0.00046 -0.00012 -0.00057 2.09986 A78 2.08061 0.00001 0.00023 -0.00006 0.00017 2.08078 A79 2.09675 -0.00006 -0.00028 -0.00004 -0.00033 2.09642 A80 2.09002 0.00011 0.00034 0.00012 0.00047 2.09049 A81 2.09633 -0.00004 -0.00008 -0.00008 -0.00016 2.09617 A82 2.09477 -0.00003 -0.00026 -0.00007 -0.00033 2.09444 A83 2.09081 -0.00001 -0.00010 0.00007 -0.00003 2.09078 A84 2.09759 0.00005 0.00036 -0.00000 0.00036 2.09795 A85 2.10074 0.00002 0.00018 0.00006 0.00024 2.10098 A86 2.08628 -0.00001 -0.00014 0.00003 -0.00011 2.08617 A87 2.09613 -0.00001 -0.00004 -0.00010 -0.00014 2.09598 A88 2.09060 -0.00002 -0.00006 0.00001 -0.00004 2.09057 A89 2.09557 0.00000 0.00011 -0.00007 0.00005 2.09561 A90 2.09696 0.00002 -0.00006 0.00005 -0.00001 2.09695 A91 2.11467 -0.00027 -0.00096 -0.00037 -0.00131 2.11336 A92 2.08339 0.00024 0.00092 0.00043 0.00138 2.08476 A93 2.08467 0.00003 -0.00008 -0.00006 -0.00014 2.08453 A94 2.10002 -0.00001 0.00013 0.00008 0.00021 2.10023 A95 2.09416 0.00003 0.00041 -0.00000 0.00041 2.09457 A96 2.08884 -0.00002 -0.00054 -0.00008 -0.00061 2.08822 A97 2.09616 -0.00007 -0.00009 -0.00008 -0.00017 2.09599 A98 2.08275 0.00007 -0.00019 0.00036 0.00018 2.08293 A99 2.10370 0.00001 0.00033 -0.00029 0.00006 2.10375 A100 2.09349 -0.00003 -0.00019 -0.00002 -0.00020 2.09329 A101 2.09220 0.00004 0.00021 -0.00005 0.00016 2.09236 A102 2.09749 -0.00001 -0.00003 0.00007 0.00004 2.09753 A103 2.09756 0.00003 0.00016 0.00012 0.00028 2.09784 A104 2.08742 0.00002 0.00013 -0.00003 0.00010 2.08752 A105 2.09814 -0.00004 -0.00029 -0.00009 -0.00037 2.09776 A106 2.09442 0.00005 0.00005 -0.00003 0.00002 2.09444 A107 2.09292 -0.00002 0.00008 0.00010 0.00018 2.09310 A108 2.09583 -0.00003 -0.00014 -0.00006 -0.00020 2.09563 A109 2.15214 -0.00035 -0.00193 0.00018 -0.00175 2.15039 A110 2.05736 0.00034 0.00216 -0.00046 0.00170 2.05907 A111 2.07361 0.00001 -0.00023 0.00030 0.00007 2.07368 A112 2.10434 -0.00002 0.00007 -0.00012 -0.00005 2.10429 A113 2.09960 -0.00001 -0.00015 -0.00009 -0.00023 2.09937 A114 2.07918 0.00003 0.00006 0.00020 0.00026 2.07944 A115 2.10738 -0.00008 -0.00003 -0.00021 -0.00024 2.10715 A116 2.09381 0.00006 0.00003 0.00009 0.00012 2.09393 A117 2.08191 0.00002 0.00002 0.00012 0.00014 2.08204 A118 2.09889 0.00002 0.00014 -0.00011 0.00004 2.09893 A119 2.08844 -0.00001 -0.00004 0.00012 0.00008 2.08851 A120 2.09586 -0.00001 -0.00011 -0.00001 -0.00012 2.09574 A121 2.09751 0.00004 0.00013 0.00006 0.00019 2.09771 A122 2.08979 -0.00002 -0.00016 0.00001 -0.00015 2.08964 A123 2.09585 -0.00002 0.00004 -0.00007 -0.00004 2.09581 A124 2.08443 0.00002 -0.00011 0.00007 -0.00003 2.08439 A125 2.09946 -0.00003 -0.00020 -0.00004 -0.00024 2.09922 A126 2.09928 0.00001 0.00031 -0.00003 0.00027 2.09955 D1 1.61467 -0.00004 -0.00868 0.00146 -0.00718 1.60749 D2 -2.69016 -0.00006 -0.00850 0.00159 -0.00688 -2.69703 D3 -0.50954 0.00001 -0.00822 0.00126 -0.00685 -0.51639 D4 -0.47727 -0.00000 -0.01401 0.00343 -0.01055 -0.48782 D5 1.50109 -0.00002 -0.01383 0.00355 -0.01025 1.49084 D6 -2.60148 0.00004 -0.01355 0.00322 -0.01022 -2.61170 D7 -2.38929 0.00002 -0.01320 0.00434 -0.00881 -2.39810 D8 -0.41093 -0.00000 -0.01302 0.00447 -0.00851 -0.41944 D9 1.76969 0.00006 -0.01274 0.00414 -0.00848 1.76120 D10 -0.11643 0.00000 0.01297 -0.00462 0.00816 -0.10826 D11 2.98808 0.00006 0.00744 -0.00315 0.00481 2.99288 D12 -2.43845 0.00001 -0.05968 0.01782 -0.04179 -2.48024 D13 1.88440 0.00001 0.01580 -0.00548 0.01005 1.89445 D14 -1.29428 0.00006 0.01027 -0.00402 0.00669 -1.28759 D15 -0.43762 0.00001 -0.05685 0.01696 -0.03990 -0.47753 D16 -2.27688 -0.00011 0.01577 -0.00742 0.00810 -2.26878 D17 0.82762 -0.00006 0.01024 -0.00596 0.00475 0.83236 D18 1.68427 -0.00011 -0.05688 0.01501 -0.04185 1.64243 D19 -1.33514 -0.00005 -0.01513 0.00938 -0.00586 -1.34100 D20 1.73401 -0.00005 -0.01372 0.00864 -0.00520 1.72880 D21 2.78066 -0.00004 -0.01606 0.00993 -0.00606 2.77461 D22 -0.43338 -0.00004 -0.01465 0.00919 -0.00540 -0.43878 D23 0.54480 0.00004 -0.01425 0.01002 -0.00418 0.54062 D24 -2.66925 0.00005 -0.01284 0.00928 -0.00352 -2.67276 D25 -0.58481 -0.00006 0.01258 -0.00584 0.00679 -0.57803 D26 2.64515 -0.00006 0.01058 -0.00563 0.00499 2.65015 D27 1.68760 0.00001 0.00931 -0.00377 0.00546 1.69306 D28 -1.36562 -0.00000 0.00730 -0.00355 0.00367 -1.36195 D29 -2.43260 -0.00011 0.01241 -0.00605 0.00638 -2.42621 D30 0.79737 -0.00012 0.01041 -0.00584 0.00459 0.80196 D31 -2.80724 0.00006 0.00465 0.00070 0.00533 -2.80191 D32 -0.78140 0.00004 0.00487 0.00029 0.00513 -0.77627 D33 1.38323 0.00003 0.00384 0.00036 0.00421 1.38744 D34 1.38554 0.00002 0.00517 0.00029 0.00547 1.39102 D35 -2.87181 0.00001 0.00539 -0.00011 0.00528 -2.86653 D36 -0.70718 0.00000 0.00436 -0.00004 0.00436 -0.70282 D37 -0.66156 0.00002 0.00478 0.00014 0.00495 -0.65662 D38 1.36427 0.00000 0.00500 -0.00027 0.00475 1.36902 D39 -2.75428 -0.00001 0.00397 -0.00020 0.00383 -2.75046 D40 2.81221 0.00003 -0.00542 0.00459 -0.00085 2.81135 D41 0.75783 0.00002 -0.00579 0.00463 -0.00118 0.75665 D42 -1.36010 0.00001 -0.00600 0.00401 -0.00203 -1.36213 D43 0.72258 0.00002 -0.00597 0.00421 -0.00176 0.72082 D44 -1.33180 0.00001 -0.00634 0.00425 -0.00209 -1.33388 D45 2.83346 0.00000 -0.00655 0.00363 -0.00293 2.83052 D46 -1.29716 -0.00002 -0.00645 0.00438 -0.00207 -1.29923 D47 2.93164 -0.00003 -0.00682 0.00441 -0.00240 2.92925 D48 0.81371 -0.00004 -0.00703 0.00380 -0.00324 0.81047 D49 0.52663 -0.00006 0.01236 -0.00885 0.00349 0.53012 D50 2.69839 -0.00001 0.02436 -0.01346 0.01094 2.70933 D51 -1.66446 -0.00012 0.02303 -0.01386 0.00916 -1.65529 D52 2.66266 0.00000 0.01170 -0.00912 0.00255 2.66520 D53 -1.44877 0.00005 0.02370 -0.01373 0.01000 -1.43877 D54 0.47157 -0.00005 0.02236 -0.01414 0.00822 0.47979 D55 -1.60260 -0.00002 0.01300 -0.00991 0.00305 -1.59955 D56 0.56916 0.00003 0.02500 -0.01452 0.01050 0.57966 D57 2.48950 -0.00007 0.02366 -0.01493 0.00872 2.49822 D58 0.10465 0.00000 -0.01532 0.00814 -0.00705 0.09759 D59 -2.28788 -0.00010 0.00989 -0.03255 -0.02258 -2.31047 D60 -3.13574 -0.00000 -0.00165 0.00283 0.00120 -3.13454 D61 -1.98653 0.00011 -0.02207 0.01101 -0.01094 -1.99747 D62 1.90413 0.00001 0.00314 -0.02967 -0.02647 1.87765 D63 1.05627 0.00011 -0.00840 0.00571 -0.00269 1.05358 D64 2.18209 0.00012 -0.02483 0.01211 -0.01269 2.16940 D65 -0.21044 0.00002 0.00038 -0.02858 -0.02822 -0.23866 D66 -1.05830 0.00012 -0.01116 0.00680 -0.00443 -1.06273 D67 -0.92738 0.00003 -0.00084 0.00194 0.00118 -0.92621 D68 2.34032 -0.00000 -0.00126 0.00121 0.00004 2.34036 D69 1.29831 0.00002 0.00341 -0.00000 0.00332 1.30164 D70 -1.71717 -0.00002 0.00299 -0.00073 0.00219 -1.71498 D71 -2.79037 0.00003 0.00205 0.00142 0.00346 -2.78691 D72 0.47733 -0.00000 0.00163 0.00069 0.00232 0.47965 D73 -0.99230 0.00015 0.00638 -0.00268 0.00360 -0.98870 D74 2.11636 0.00015 0.00400 -0.00272 0.00117 2.11753 D75 3.06642 0.00007 0.01365 -0.00556 0.00815 3.07457 D76 -0.10812 0.00007 0.01127 -0.00561 0.00573 -0.10239 D77 0.89246 -0.00004 0.00476 -0.00264 0.00217 0.89463 D78 -2.28207 -0.00004 0.00239 -0.00268 -0.00026 -2.28233 D79 1.43163 -0.00008 -0.00982 0.00765 -0.00214 1.42949 D80 -1.69682 -0.00008 -0.00953 0.00555 -0.00395 -1.70076 D81 -2.45537 0.00002 -0.03443 0.04814 0.01371 -2.44165 D82 0.69938 0.00002 -0.03414 0.04605 0.01190 0.71128 D83 -1.60783 -0.00009 -0.02286 0.01285 -0.01004 -1.61787 D84 1.54691 -0.00008 -0.02258 0.01076 -0.01185 1.53506 D85 3.07239 0.00002 0.00288 -0.00147 0.00141 3.07381 D86 -0.08402 -0.00001 0.00244 -0.00169 0.00076 -0.08326 D87 0.00426 0.00001 0.00146 -0.00072 0.00073 0.00499 D88 3.13104 -0.00001 0.00101 -0.00094 0.00007 3.13111 D89 -3.06922 -0.00001 -0.00262 0.00147 -0.00114 -3.07036 D90 0.09299 -0.00002 -0.00243 0.00086 -0.00156 0.09143 D91 0.00192 -0.00000 -0.00119 0.00071 -0.00048 0.00144 D92 -3.11905 -0.00002 -0.00100 0.00011 -0.00090 -3.11995 D93 -0.00633 -0.00001 -0.00060 0.00027 -0.00033 -0.00666 D94 3.13322 -0.00001 -0.00029 -0.00000 -0.00030 3.13293 D95 -3.13309 0.00001 -0.00016 0.00048 0.00033 -3.13277 D96 0.00645 0.00001 0.00015 0.00021 0.00036 0.00682 D97 -0.00605 -0.00001 0.00008 -0.00025 -0.00018 -0.00623 D98 -3.13334 0.00000 0.00076 -0.00042 0.00034 -3.13300 D99 3.11470 0.00000 -0.00012 0.00036 0.00024 3.11495 D100 -0.01259 0.00002 0.00057 0.00019 0.00076 -0.01183 D101 0.00219 0.00000 -0.00052 0.00019 -0.00033 0.00186 D102 3.13789 -0.00000 -0.00023 -0.00012 -0.00036 3.13753 D103 -3.13735 0.00000 -0.00084 0.00047 -0.00036 -3.13771 D104 -0.00165 -0.00000 -0.00055 0.00015 -0.00039 -0.00204 D105 0.00400 0.00001 0.00078 -0.00020 0.00058 0.00458 D106 -3.13170 0.00002 0.00049 0.00012 0.00061 -3.13109 D107 3.13121 -0.00000 0.00010 -0.00004 0.00006 3.13127 D108 -0.00449 0.00000 -0.00019 0.00028 0.00009 -0.00440 D109 -3.06713 -0.00001 -0.00290 0.00034 -0.00256 -3.06969 D110 0.06500 -0.00002 -0.00252 0.00029 -0.00222 0.06278 D111 -0.01294 -0.00002 -0.00103 0.00011 -0.00091 -0.01385 D112 3.11919 -0.00003 -0.00064 0.00007 -0.00057 3.11862 D113 3.07445 0.00004 0.00300 -0.00050 0.00250 3.07695 D114 -0.04690 -0.00000 0.00105 -0.00062 0.00043 -0.04647 D115 0.02025 0.00002 0.00091 -0.00030 0.00061 0.02086 D116 -3.10109 -0.00003 -0.00104 -0.00042 -0.00146 -3.10256 D117 -0.00086 0.00001 0.00045 0.00021 0.00065 -0.00020 D118 3.14115 -0.00000 0.00048 -0.00013 0.00035 3.14150 D119 -3.13312 0.00002 0.00007 0.00025 0.00031 -3.13281 D120 0.00889 0.00001 0.00010 -0.00009 0.00001 0.00890 D121 -0.01389 0.00000 -0.00022 0.00017 -0.00005 -0.01394 D122 -3.13722 -0.00000 -0.00016 0.00025 0.00008 -3.13714 D123 3.10756 0.00005 0.00173 0.00029 0.00202 3.10958 D124 -0.01577 0.00004 0.00178 0.00036 0.00215 -0.01363 D125 0.00744 0.00001 0.00025 -0.00034 -0.00008 0.00736 D126 3.14118 -0.00000 -0.00008 -0.00011 -0.00019 3.14099 D127 -3.13457 0.00002 0.00022 -0.00000 0.00022 -3.13435 D128 -0.00083 0.00001 -0.00011 0.00023 0.00012 -0.00071 D129 -0.00007 -0.00001 -0.00037 0.00015 -0.00021 -0.00028 D130 -3.13381 -0.00000 -0.00003 -0.00008 -0.00011 -3.13392 D131 3.12307 -0.00001 -0.00042 0.00008 -0.00035 3.12272 D132 -0.01066 -0.00000 -0.00009 -0.00016 -0.00024 -0.01091 D133 -3.04661 -0.00004 -0.00199 0.00019 -0.00183 -3.04844 D134 0.07487 -0.00002 0.00029 -0.00111 -0.00085 0.07402 D135 -0.02867 0.00002 -0.00159 0.00100 -0.00058 -0.02926 D136 3.09281 0.00004 0.00069 -0.00031 0.00039 3.09320 D137 3.04315 -0.00000 0.00170 0.00036 0.00204 3.04519 D138 -0.08466 0.00002 0.00321 0.00066 0.00385 -0.08081 D139 0.02771 -0.00001 0.00132 -0.00031 0.00101 0.02873 D140 -3.10010 0.00001 0.00284 -0.00001 0.00283 -3.09727 D141 0.01125 -0.00002 0.00085 -0.00084 0.00001 0.01126 D142 -3.13679 0.00000 0.00106 -0.00069 0.00037 -3.13643 D143 -3.11046 -0.00003 -0.00138 0.00045 -0.00095 -3.11141 D144 0.02469 -0.00001 -0.00118 0.00060 -0.00059 0.02410 D145 -0.00947 -0.00001 -0.00035 -0.00055 -0.00090 -0.01037 D146 -3.14135 0.00001 -0.00002 0.00013 0.00011 -3.14124 D147 3.11829 -0.00003 -0.00186 -0.00084 -0.00271 3.11559 D148 -0.01358 -0.00001 -0.00154 -0.00016 -0.00171 -0.01529 D149 0.00732 0.00000 0.00014 -0.00002 0.00012 0.00744 D150 3.13800 0.00001 -0.00035 0.00027 -0.00008 3.13792 D151 -3.12780 -0.00002 -0.00006 -0.00016 -0.00023 -3.12803 D152 0.00288 -0.00001 -0.00055 0.00012 -0.00044 0.00244 D153 -0.00822 0.00001 -0.00039 0.00071 0.00032 -0.00790 D154 -3.13889 0.00001 0.00010 0.00043 0.00053 -3.13836 D155 3.12360 -0.00000 -0.00072 0.00003 -0.00069 3.12292 D156 -0.00707 -0.00001 -0.00023 -0.00025 -0.00048 -0.00755 D157 3.10594 -0.00002 -0.00303 0.00051 -0.00254 3.10340 D158 -0.05551 -0.00002 -0.00272 0.00061 -0.00212 -0.05763 D159 -0.00269 -0.00003 -0.00069 0.00055 -0.00014 -0.00283 D160 3.11905 -0.00003 -0.00037 0.00065 0.00028 3.11932 D161 -3.09885 0.00003 0.00295 -0.00080 0.00212 -3.09672 D162 0.07901 0.00001 0.00013 -0.00037 -0.00027 0.07874 D163 0.01038 0.00002 0.00055 -0.00085 -0.00029 0.01009 D164 -3.09495 0.00001 -0.00226 -0.00042 -0.00268 -3.09763 D165 -0.00586 0.00002 0.00026 0.00013 0.00038 -0.00547 D166 3.13241 0.00002 0.00048 0.00001 0.00049 3.13290 D167 -3.12765 0.00001 -0.00007 0.00003 -0.00005 -3.12770 D168 0.01061 0.00001 0.00016 -0.00009 0.00007 0.01068 D169 -0.00956 -0.00000 0.00000 0.00048 0.00048 -0.00908 D170 -3.13804 -0.00001 -0.00064 0.00050 -0.00014 -3.13818 D171 3.09533 0.00001 0.00285 0.00006 0.00290 3.09823 D172 -0.03316 0.00001 0.00221 0.00009 0.00228 -0.03088 D173 0.00674 0.00001 0.00031 -0.00050 -0.00019 0.00655 D174 3.14153 -0.00000 0.00014 -0.00023 -0.00009 3.14144 D175 -3.13151 0.00001 0.00008 -0.00039 -0.00030 -3.13182 D176 0.00328 -0.00000 -0.00009 -0.00011 -0.00020 0.00308 D177 0.00096 -0.00002 -0.00044 0.00020 -0.00024 0.00072 D178 -3.13382 -0.00001 -0.00027 -0.00007 -0.00034 -3.13416 D179 3.12937 -0.00001 0.00021 0.00018 0.00039 3.12975 D180 -0.00541 0.00000 0.00038 -0.00010 0.00028 -0.00513 D181 -3.10936 0.00002 0.00151 -0.00214 -0.00062 -3.10999 D182 0.01980 -0.00007 -0.00030 -0.00215 -0.00245 0.01735 D183 0.01896 0.00001 0.00124 -0.00003 0.00121 0.02018 D184 -3.13506 -0.00007 -0.00056 -0.00005 -0.00061 -3.13567 D185 3.11619 0.00000 -0.00108 0.00229 0.00122 3.11742 D186 -0.01115 -0.00002 -0.00294 0.00219 -0.00075 -0.01190 D187 -0.01286 0.00001 -0.00079 0.00030 -0.00049 -0.01335 D188 -3.14020 -0.00001 -0.00265 0.00019 -0.00246 3.14052 D189 -0.00793 -0.00002 -0.00089 -0.00013 -0.00102 -0.00895 D190 3.13490 -0.00004 -0.00093 -0.00046 -0.00139 3.13352 D191 -3.13724 0.00006 0.00090 -0.00011 0.00079 -3.13645 D192 0.00560 0.00004 0.00086 -0.00044 0.00042 0.00602 D193 -0.00437 -0.00002 -0.00002 -0.00040 -0.00043 -0.00480 D194 -3.13680 -0.00002 -0.00081 -0.00024 -0.00105 -3.13785 D195 3.12307 -0.00000 0.00183 -0.00030 0.00153 3.12460 D196 -0.00936 -0.00000 0.00104 -0.00013 0.00091 -0.00845 D197 -0.00948 0.00001 0.00007 0.00003 0.00009 -0.00939 D198 3.13856 0.00002 0.00095 0.00022 0.00118 3.13974 D199 3.13086 0.00003 0.00010 0.00036 0.00046 3.13132 D200 -0.00428 0.00004 0.00099 0.00056 0.00154 -0.00274 D201 0.01557 0.00001 0.00039 0.00024 0.00063 0.01620 D202 -3.13247 -0.00000 -0.00050 0.00004 -0.00046 -3.13293 D203 -3.13522 0.00001 0.00118 0.00007 0.00125 -3.13397 D204 -0.00007 0.00000 0.00029 -0.00012 0.00017 0.00009 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.107309 0.001800 NO RMS Displacement 0.021650 0.001200 NO Predicted change in Energy=-1.767011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.489101 -0.207986 -1.130351 2 6 0 -0.821953 -0.386762 -2.863620 3 1 0 -0.637376 -1.456673 -3.002841 4 1 0 -1.630746 -0.118566 -3.549662 5 6 0 0.459451 0.398566 -3.185989 6 1 0 0.537825 0.489748 -4.275426 7 1 0 0.399475 1.422417 -2.796275 8 6 0 1.730608 -0.288061 -2.663524 9 1 0 2.613314 0.097273 -3.180641 10 1 0 1.683121 -1.361594 -2.869669 11 15 0 1.986103 -0.042090 -0.832550 12 46 0 0.037164 0.199453 0.516045 13 6 0 -2.279861 -1.838810 -0.889416 14 6 0 -3.516208 -2.161723 -1.463010 15 6 0 -1.572999 -2.816794 -0.174508 16 6 0 -4.040790 -3.445947 -1.317377 17 1 0 -4.073082 -1.407394 -2.009130 18 6 0 -2.096868 -4.101506 -0.037552 19 1 0 -0.623404 -2.557347 0.286630 20 6 0 -3.332378 -4.416470 -0.606459 21 1 0 -5.003513 -3.687766 -1.757553 22 1 0 -1.546682 -4.850047 0.524332 23 1 0 -3.744934 -5.414254 -0.491486 24 6 0 -2.858419 0.985916 -1.315283 25 6 0 -2.784115 2.010057 -2.270195 26 6 0 -3.949264 0.950280 -0.432870 27 6 0 -3.790175 2.972438 -2.353662 28 1 0 -1.939605 2.070430 -2.948956 29 6 0 -4.955406 1.908976 -0.526120 30 1 0 -4.004694 0.187426 0.334824 31 6 0 -4.880157 2.920983 -1.484360 32 1 0 -3.720496 3.760276 -3.097585 33 1 0 -5.790491 1.870726 0.166024 34 1 0 -5.663207 3.670402 -1.548783 35 6 0 3.008661 -1.475664 -0.348993 36 6 0 2.574129 -2.767595 -0.682365 37 6 0 4.133338 -1.322570 0.471028 38 6 0 3.272918 -3.885712 -0.232589 39 1 0 1.677458 -2.907495 -1.280264 40 6 0 4.830087 -2.444338 0.919857 41 1 0 4.451932 -0.330470 0.767573 42 6 0 4.406558 -3.725611 0.566931 43 1 0 2.929779 -4.880465 -0.501066 44 1 0 5.700627 -2.314597 1.555539 45 1 0 4.950016 -4.596365 0.920905 46 6 0 3.100126 1.407552 -0.805765 47 6 0 4.328635 1.390199 -1.484690 48 6 0 2.702594 2.568888 -0.132033 49 6 0 5.144582 2.519154 -1.491667 50 1 0 4.655808 0.487549 -1.993043 51 6 0 3.518438 3.701317 -0.148182 52 1 0 1.773340 2.567534 0.425891 53 6 0 4.737214 3.678179 -0.825596 54 1 0 6.097191 2.495018 -2.012417 55 1 0 3.204004 4.596431 0.379490 56 1 0 5.373544 4.558192 -0.831028 57 6 0 -1.581127 0.504216 1.725544 58 6 0 -2.290355 -0.536587 2.332277 59 6 0 -2.000985 1.821868 1.940868 60 6 0 -3.414513 -0.266786 3.120793 61 1 0 -1.982494 -1.566359 2.186057 62 6 0 -3.117479 2.094403 2.733822 63 1 0 -1.463054 2.645155 1.479420 64 6 0 -3.834902 1.049229 3.319391 65 1 0 -3.959623 -1.088062 3.579608 66 1 0 -3.431297 3.123800 2.887354 67 1 0 -4.708631 1.258884 3.930101 68 35 0 1.535287 0.451566 2.515983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1138349 0.0698731 0.0636197 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5586.5699319728 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5586.3486141262 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25018 LenP2D= 76248. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001953 -0.000195 0.000176 Ang= -0.23 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36238280 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25018 LenP2D= 76248. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000057677 -0.000142021 -0.000145714 2 6 -0.000037475 -0.000023234 -0.000026430 3 1 0.000011283 -0.000011496 0.000003708 4 1 0.000027702 -0.000037738 0.000020571 5 6 -0.000061378 0.000050969 0.000018089 6 1 -0.000000335 0.000007192 -0.000019380 7 1 -0.000040509 -0.000015892 0.000014863 8 6 0.000005327 -0.000093833 0.000021419 9 1 0.000009131 -0.000007859 0.000033316 10 1 0.000019447 0.000043086 -0.000028937 11 15 0.000094786 -0.000195783 -0.000048544 12 46 0.000011159 0.000602907 0.000090403 13 6 0.000052605 0.000077112 0.000004758 14 6 0.000078094 -0.000003572 0.000050745 15 6 -0.000066429 -0.000020966 0.000005605 16 6 -0.000036657 0.000001204 -0.000026229 17 1 0.000002886 0.000016816 -0.000010104 18 6 -0.000023250 -0.000018346 -0.000004992 19 1 -0.000105670 -0.000042050 -0.000064657 20 6 -0.000025014 0.000021395 -0.000014097 21 1 0.000002219 -0.000012901 -0.000000119 22 1 0.000010134 0.000006339 0.000002362 23 1 0.000014791 0.000005167 0.000006133 24 6 0.000013040 0.000018086 -0.000038165 25 6 -0.000015363 -0.000011902 0.000027857 26 6 0.000013330 -0.000057212 -0.000021322 27 6 -0.000012644 0.000014036 0.000002103 28 1 0.000018484 0.000011824 -0.000021406 29 6 -0.000036776 0.000022127 -0.000009398 30 1 -0.000027707 0.000043151 0.000047461 31 6 0.000011595 -0.000016074 0.000000303 32 1 0.000002094 -0.000004102 -0.000010469 33 1 0.000008884 -0.000004493 -0.000010877 34 1 0.000011837 0.000000483 0.000007696 35 6 0.000232732 -0.000029192 -0.000008699 36 6 -0.000042699 0.000078368 0.000035718 37 6 -0.000029697 0.000027950 -0.000049715 38 6 -0.000049989 -0.000052280 -0.000020596 39 1 0.000011966 -0.000013275 0.000014859 40 6 0.000002894 0.000015093 -0.000057865 41 1 -0.000035725 0.000020713 0.000081787 42 6 0.000025792 0.000009867 0.000048926 43 1 0.000001692 0.000000454 -0.000000264 44 1 0.000001594 0.000008111 0.000002062 45 1 -0.000008265 0.000002724 0.000012217 46 6 -0.000012072 0.000043713 -0.000049670 47 6 -0.000082920 0.000010029 0.000038042 48 6 0.000014025 -0.000034882 0.000070478 49 6 0.000052750 -0.000090729 0.000092726 50 1 0.000017299 -0.000044356 -0.000041239 51 6 -0.000067529 0.000058737 -0.000034886 52 1 -0.000033989 -0.000054138 -0.000065010 53 6 0.000077274 -0.000007152 -0.000078105 54 1 -0.000002376 0.000011455 -0.000010189 55 1 0.000000179 -0.000002432 0.000001370 56 1 -0.000002365 0.000009219 0.000006619 57 6 -0.000093765 -0.000279825 0.000016304 58 6 -0.000029402 0.000024169 0.000001929 59 6 -0.000032709 -0.000025639 0.000018931 60 6 0.000008950 0.000002236 -0.000031736 61 1 0.000052998 -0.000012520 0.000089127 62 6 0.000078330 -0.000033061 0.000006374 63 1 0.000007825 0.000036631 0.000007214 64 6 -0.000003646 0.000010062 0.000039061 65 1 -0.000004853 -0.000000875 0.000008715 66 1 -0.000001345 -0.000001212 -0.000005801 67 1 -0.000001791 0.000007091 -0.000005029 68 35 -0.000038461 0.000082525 0.000009797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602907 RMS 0.000064177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422137 RMS 0.000054072 Search for a local minimum. Step number 85 out of a maximum of 408 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 68 69 70 71 72 73 74 77 78 79 80 81 82 83 84 85 DE= -1.14D-06 DEPred=-1.77D-06 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.6498D-01 3.1141D-01 Trust test= 6.44D-01 RLast= 1.04D-01 DXMaxT set to 3.11D-01 ITU= 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00015 0.00075 0.00154 0.00247 0.00333 Eigenvalues --- 0.00510 0.00723 0.00815 0.01167 0.01321 Eigenvalues --- 0.01463 0.01612 0.01680 0.01729 0.01815 Eigenvalues --- 0.01976 0.01992 0.02027 0.02031 0.02064 Eigenvalues --- 0.02074 0.02080 0.02082 0.02098 0.02103 Eigenvalues --- 0.02110 0.02118 0.02122 0.02123 0.02131 Eigenvalues --- 0.02133 0.02135 0.02138 0.02142 0.02143 Eigenvalues --- 0.02146 0.02146 0.02149 0.02150 0.02157 Eigenvalues --- 0.02160 0.02165 0.02169 0.02173 0.02184 Eigenvalues --- 0.02187 0.02200 0.02215 0.02232 0.02246 Eigenvalues --- 0.02305 0.02385 0.02436 0.02501 0.02543 Eigenvalues --- 0.03026 0.03153 0.03695 0.04178 0.04429 Eigenvalues --- 0.04625 0.04826 0.05011 0.05661 0.06129 Eigenvalues --- 0.07155 0.07514 0.08218 0.08296 0.08638 Eigenvalues --- 0.08910 0.09249 0.09533 0.10708 0.11136 Eigenvalues --- 0.12194 0.13092 0.14058 0.14304 0.15061 Eigenvalues --- 0.15631 0.15769 0.15878 0.15905 0.15977 Eigenvalues --- 0.15986 0.15989 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16010 Eigenvalues --- 0.16016 0.16035 0.16076 0.16106 0.16126 Eigenvalues --- 0.16158 0.16230 0.16344 0.16584 0.16735 Eigenvalues --- 0.17041 0.17699 0.18985 0.20042 0.21245 Eigenvalues --- 0.21794 0.21915 0.21963 0.21992 0.22015 Eigenvalues --- 0.22023 0.22033 0.22067 0.22083 0.22107 Eigenvalues --- 0.22448 0.22643 0.22956 0.23111 0.23549 Eigenvalues --- 0.23607 0.23810 0.24101 0.24900 0.25081 Eigenvalues --- 0.25235 0.26796 0.27921 0.27985 0.30051 Eigenvalues --- 0.33309 0.33862 0.34056 0.34180 0.34262 Eigenvalues --- 0.34381 0.34535 0.34772 0.35003 0.35041 Eigenvalues --- 0.35069 0.35096 0.35117 0.35143 0.35190 Eigenvalues --- 0.35238 0.35265 0.35267 0.35269 0.35284 Eigenvalues --- 0.35314 0.35459 0.35472 0.35488 0.35517 Eigenvalues --- 0.35708 0.35932 0.35987 0.36198 0.36473 Eigenvalues --- 0.36725 0.38494 0.40887 0.41431 0.41576 Eigenvalues --- 0.41866 0.41893 0.41954 0.42116 0.42372 Eigenvalues --- 0.42569 0.43215 0.44168 0.44940 0.45216 Eigenvalues --- 0.45311 0.45537 0.45590 0.45755 0.45806 Eigenvalues --- 0.46026 0.46131 0.46241 0.46283 0.46360 Eigenvalues --- 0.46406 0.46493 0.46674 0.46810 0.46815 Eigenvalues --- 0.47267 0.50868 1.53072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.33116578D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04408 0.02048 1.54110 -2.00000 0.43735 RFO-DIIS coefs: -0.04301 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01664065 RMS(Int)= 0.00013916 Iteration 2 RMS(Cart)= 0.00050440 RMS(Int)= 0.00005982 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52588 -0.00001 -0.00007 0.00024 0.00016 3.52604 R2 4.31177 -0.00024 -0.00031 -0.00072 -0.00101 4.31076 R3 3.45512 -0.00010 0.00004 -0.00042 -0.00038 3.45474 R4 3.45082 0.00001 -0.00007 0.00035 0.00028 3.45110 R5 2.06850 0.00001 0.00002 -0.00003 -0.00001 2.06849 R6 2.06727 0.00000 0.00001 -0.00003 -0.00002 2.06725 R7 2.90469 0.00004 -0.00028 0.00039 0.00010 2.90479 R8 2.07124 -0.00001 0.00004 -0.00001 0.00003 2.07126 R9 2.07332 -0.00002 0.00003 0.00007 0.00011 2.07343 R10 2.90322 -0.00003 -0.00037 0.00047 0.00005 2.90326 R11 2.06583 -0.00000 -0.00002 -0.00004 -0.00006 2.06577 R12 2.06770 -0.00005 -0.00001 0.00001 -0.00000 2.06769 R13 3.52435 0.00001 -0.00008 0.00049 0.00040 3.52475 R14 4.50192 -0.00020 -0.00013 -0.00083 -0.00093 4.50099 R15 3.45080 -0.00009 -0.00009 0.00047 0.00037 3.45117 R16 3.45527 -0.00000 -0.00011 0.00013 0.00002 3.45529 R17 3.86107 -0.00005 -0.00036 -0.00003 -0.00039 3.86068 R18 4.74607 -0.00002 -0.00029 0.00052 0.00023 4.74630 R19 2.64686 0.00003 0.00006 -0.00005 0.00001 2.64687 R20 2.65047 0.00012 -0.00009 0.00024 0.00016 2.65063 R21 2.63590 -0.00003 -0.00006 -0.00001 -0.00006 2.63583 R22 2.05048 0.00002 -0.00001 0.00002 0.00001 2.05049 R23 2.63458 -0.00002 0.00007 -0.00002 0.00005 2.63463 R24 2.05424 0.00013 -0.00002 0.00003 0.00001 2.05425 R25 2.63830 0.00001 0.00006 -0.00001 0.00005 2.63835 R26 2.05196 0.00000 -0.00000 -0.00002 -0.00002 2.05193 R27 2.63841 0.00001 -0.00007 0.00005 -0.00002 2.63839 R28 2.05166 -0.00001 0.00001 -0.00001 -0.00000 2.05166 R29 2.05189 0.00001 -0.00000 0.00002 0.00002 2.05191 R30 2.64983 0.00001 -0.00001 0.00009 0.00008 2.64991 R31 2.65227 -0.00004 -0.00000 -0.00002 -0.00003 2.65224 R32 2.63568 0.00001 -0.00000 -0.00002 -0.00002 2.63565 R33 2.05064 -0.00002 0.00004 -0.00012 -0.00008 2.05057 R34 2.63216 -0.00000 0.00001 -0.00001 0.00000 2.63216 R35 2.04787 -0.00005 0.00010 -0.00018 -0.00008 2.04779 R36 2.63642 0.00001 0.00001 -0.00001 -0.00001 2.63641 R37 2.05187 -0.00000 0.00000 -0.00001 -0.00001 2.05186 R38 2.63754 -0.00001 0.00003 -0.00008 -0.00006 2.63748 R39 2.05094 0.00001 -0.00001 0.00002 0.00001 2.05095 R40 2.05185 0.00001 -0.00000 0.00002 0.00002 2.05187 R41 2.65171 0.00000 -0.00004 0.00003 -0.00002 2.65169 R42 2.64614 0.00002 -0.00005 0.00016 0.00010 2.64624 R43 2.63262 0.00005 -0.00000 0.00011 0.00011 2.63273 R44 2.05370 0.00001 0.00008 -0.00015 -0.00006 2.05364 R45 2.63566 -0.00003 0.00001 -0.00006 -0.00005 2.63561 R46 2.04728 -0.00004 -0.00000 -0.00007 -0.00007 2.04721 R47 2.63886 -0.00003 0.00001 -0.00008 -0.00006 2.63880 R48 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 R49 2.63588 0.00003 -0.00002 0.00007 0.00005 2.63593 R50 2.05169 -0.00000 0.00000 0.00000 0.00001 2.05170 R51 2.05177 0.00000 -0.00001 0.00003 0.00002 2.05179 R52 2.65268 -0.00002 0.00003 -0.00003 -0.00000 2.65268 R53 2.64605 -0.00000 -0.00014 0.00006 -0.00008 2.64598 R54 2.63233 -0.00008 -0.00001 -0.00005 -0.00006 2.63227 R55 2.05298 -0.00002 0.00005 -0.00011 -0.00006 2.05292 R56 2.63768 0.00004 0.00003 -0.00003 0.00000 2.63768 R57 2.04824 0.00001 0.00001 0.00003 0.00004 2.04828 R58 2.64085 0.00008 0.00001 0.00001 0.00002 2.64087 R59 2.05210 -0.00000 0.00000 -0.00001 -0.00001 2.05208 R60 2.63537 -0.00006 0.00001 -0.00004 -0.00003 2.63533 R61 2.05149 -0.00000 -0.00000 -0.00002 -0.00002 2.05147 R62 2.05222 0.00000 -0.00000 0.00001 0.00001 2.05223 R63 2.64183 0.00002 0.00004 -0.00007 -0.00003 2.64180 R64 2.64484 -0.00001 -0.00004 -0.00014 -0.00018 2.64466 R65 2.64446 0.00000 -0.00008 0.00013 0.00005 2.64451 R66 2.04980 0.00006 0.00001 0.00009 0.00010 2.04990 R67 2.63860 0.00005 0.00004 0.00003 0.00007 2.63867 R68 2.05286 0.00003 0.00002 0.00004 0.00006 2.05292 R69 2.63755 -0.00003 0.00005 -0.00003 0.00002 2.63757 R70 2.05464 -0.00000 -0.00001 0.00004 0.00003 2.05467 R71 2.63884 -0.00002 -0.00000 -0.00001 -0.00001 2.63884 R72 2.05426 0.00000 -0.00000 -0.00001 -0.00002 2.05424 R73 2.05305 0.00000 -0.00000 0.00002 0.00002 2.05307 A1 2.03559 0.00000 0.00007 -0.00046 -0.00033 2.03526 A2 1.76358 -0.00001 0.00010 0.00072 0.00082 1.76440 A3 1.80975 0.00003 -0.00023 0.00014 -0.00012 1.80964 A4 1.93210 -0.00010 -0.00008 -0.00168 -0.00176 1.93034 A5 2.04645 -0.00000 -0.00005 0.00124 0.00118 2.04763 A6 1.84647 0.00009 0.00019 0.00008 0.00028 1.84675 A7 1.84637 -0.00001 -0.00007 0.00042 0.00036 1.84674 A8 1.86996 -0.00004 0.00009 -0.00005 0.00003 1.86999 A9 2.03081 0.00003 -0.00001 -0.00047 -0.00048 2.03033 A10 1.85932 -0.00001 0.00009 -0.00024 -0.00015 1.85917 A11 1.90937 -0.00004 -0.00007 0.00012 0.00004 1.90941 A12 1.93860 0.00005 -0.00002 0.00023 0.00022 1.93882 A13 1.88659 0.00004 0.00002 0.00018 0.00024 1.88683 A14 1.93554 0.00007 0.00004 0.00016 0.00024 1.93579 A15 1.97154 -0.00014 -0.00003 -0.00053 -0.00069 1.97085 A16 1.85390 -0.00003 0.00010 -0.00016 -0.00008 1.85382 A17 1.89235 0.00004 -0.00021 0.00014 -0.00004 1.89231 A18 1.91931 0.00002 0.00008 0.00023 0.00036 1.91967 A19 1.92804 -0.00001 -0.00008 -0.00006 -0.00012 1.92792 A20 1.91614 -0.00001 -0.00015 -0.00029 -0.00048 1.91565 A21 1.96956 0.00001 0.00019 0.00047 0.00072 1.97028 A22 1.86686 -0.00000 0.00010 -0.00007 0.00004 1.86690 A23 1.88315 0.00002 -0.00021 0.00004 -0.00019 1.88296 A24 1.89685 0.00000 0.00015 -0.00012 0.00001 1.89686 A25 2.04548 0.00000 0.00025 -0.00039 -0.00010 2.04538 A26 1.80611 -0.00004 0.00011 0.00014 0.00019 1.80630 A27 1.77462 0.00006 -0.00028 0.00132 0.00105 1.77566 A28 1.96904 0.00001 -0.00125 -0.00208 -0.00331 1.96573 A29 1.99299 0.00002 0.00082 0.00157 0.00234 1.99532 A30 1.85184 -0.00006 0.00044 -0.00039 0.00006 1.85190 A31 1.69175 0.00001 -0.00033 0.00028 -0.00016 1.69159 A32 1.49469 -0.00032 -0.00043 -0.00086 -0.00085 1.49384 A33 3.01133 -0.00003 -0.00016 -0.00327 -0.00309 3.00825 A34 3.08133 0.00042 0.00094 0.00212 0.00302 3.08435 A35 1.54376 0.00000 -0.00004 0.00094 0.00030 1.54406 A36 1.55689 0.00028 0.00080 -0.00046 0.00056 1.55745 A37 2.13345 0.00015 -0.00021 0.00028 0.00007 2.13352 A38 2.06138 -0.00022 0.00025 -0.00040 -0.00015 2.06124 A39 2.08615 0.00007 -0.00003 0.00013 0.00010 2.08625 A40 2.09609 -0.00007 0.00006 -0.00009 -0.00003 2.09606 A41 2.09307 0.00002 -0.00011 -0.00000 -0.00011 2.09296 A42 2.09392 0.00004 0.00005 0.00010 0.00015 2.09407 A43 2.09814 -0.00005 -0.00002 -0.00011 -0.00013 2.09801 A44 2.08295 0.00005 0.00003 -0.00002 0.00001 2.08295 A45 2.10192 0.00000 -0.00001 0.00013 0.00012 2.10204 A46 2.09712 0.00002 -0.00006 0.00003 -0.00003 2.09709 A47 2.08996 -0.00000 0.00008 0.00003 0.00011 2.09006 A48 2.09611 -0.00002 -0.00003 -0.00006 -0.00008 2.09603 A49 2.09482 -0.00002 0.00003 -0.00002 0.00001 2.09482 A50 2.08950 0.00002 -0.00005 -0.00001 -0.00006 2.08944 A51 2.09877 0.00000 0.00002 0.00003 0.00006 2.09883 A52 2.09403 0.00005 0.00001 0.00007 0.00008 2.09411 A53 2.09431 -0.00004 -0.00001 -0.00013 -0.00014 2.09416 A54 2.09483 -0.00001 0.00001 0.00006 0.00007 2.09490 A55 2.10220 0.00005 -0.00016 -0.00035 -0.00052 2.10168 A56 2.09733 -0.00006 0.00007 0.00049 0.00056 2.09789 A57 2.08046 0.00001 0.00007 -0.00014 -0.00007 2.08039 A58 2.10190 -0.00001 -0.00003 0.00008 0.00005 2.10195 A59 2.10347 0.00003 -0.00004 0.00005 0.00001 2.10347 A60 2.07778 -0.00002 0.00008 -0.00013 -0.00006 2.07772 A61 2.09654 0.00000 -0.00005 0.00007 0.00002 2.09656 A62 2.09788 -0.00004 -0.00005 -0.00005 -0.00010 2.09778 A63 2.08862 0.00004 0.00010 -0.00003 0.00007 2.08869 A64 2.09534 -0.00000 -0.00002 -0.00001 -0.00003 2.09531 A65 2.08906 0.00001 0.00002 0.00006 0.00008 2.08913 A66 2.09879 -0.00000 0.00000 -0.00005 -0.00005 2.09874 A67 2.10143 0.00000 -0.00002 0.00004 0.00002 2.10145 A68 2.08157 0.00000 0.00004 -0.00001 0.00003 2.08160 A69 2.10004 -0.00000 -0.00003 -0.00002 -0.00005 2.09999 A70 2.09053 -0.00000 0.00004 -0.00003 0.00001 2.09054 A71 2.09556 0.00000 -0.00001 0.00003 0.00002 2.09558 A72 2.09706 -0.00000 -0.00003 0.00001 -0.00002 2.09704 A73 2.07884 0.00012 0.00006 0.00066 0.00080 2.07964 A74 2.11648 -0.00012 -0.00036 -0.00031 -0.00061 2.11587 A75 2.08117 0.00000 -0.00003 -0.00013 -0.00013 2.08105 A76 2.10239 -0.00002 0.00001 0.00003 0.00003 2.10242 A77 2.09986 0.00003 0.00011 0.00035 0.00046 2.10032 A78 2.08078 -0.00001 -0.00012 -0.00038 -0.00049 2.08029 A79 2.09642 0.00001 0.00002 0.00010 0.00011 2.09653 A80 2.09049 -0.00001 0.00000 0.00001 0.00002 2.09051 A81 2.09617 -0.00001 -0.00002 -0.00010 -0.00012 2.09605 A82 2.09444 0.00001 0.00001 0.00008 0.00009 2.09453 A83 2.09078 -0.00001 -0.00002 -0.00012 -0.00014 2.09064 A84 2.09795 -0.00000 0.00001 0.00004 0.00005 2.09800 A85 2.10098 -0.00001 0.00001 0.00002 0.00003 2.10101 A86 2.08617 -0.00000 -0.00002 -0.00001 -0.00003 2.08614 A87 2.09598 0.00001 0.00001 -0.00001 0.00000 2.09599 A88 2.09057 0.00000 -0.00004 -0.00007 -0.00010 2.09046 A89 2.09561 -0.00000 0.00004 0.00004 0.00008 2.09569 A90 2.09695 0.00000 -0.00000 0.00003 0.00003 2.09698 A91 2.11336 -0.00011 -0.00041 0.00036 -0.00003 2.11332 A92 2.08476 0.00007 0.00023 -0.00033 -0.00008 2.08468 A93 2.08453 0.00004 0.00012 0.00002 0.00014 2.08467 A94 2.10023 -0.00003 -0.00003 -0.00007 -0.00010 2.10013 A95 2.09457 -0.00002 -0.00009 -0.00010 -0.00019 2.09438 A96 2.08822 0.00005 0.00012 0.00017 0.00029 2.08852 A97 2.09599 -0.00001 -0.00009 0.00004 -0.00005 2.09595 A98 2.08293 0.00003 -0.00002 -0.00004 -0.00004 2.08289 A99 2.10375 -0.00002 0.00009 -0.00001 0.00009 2.10384 A100 2.09329 0.00001 -0.00006 0.00006 -0.00000 2.09329 A101 2.09236 0.00001 0.00004 0.00004 0.00008 2.09244 A102 2.09753 -0.00002 0.00002 -0.00010 -0.00008 2.09745 A103 2.09784 -0.00003 0.00002 -0.00007 -0.00005 2.09778 A104 2.08752 0.00002 0.00001 0.00001 0.00002 2.08754 A105 2.09776 0.00002 -0.00003 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-3.13416 0.00000 0.00015 0.00004 0.00019 -3.13397 D179 3.12975 -0.00002 0.00024 -0.00028 -0.00004 3.12971 D180 -0.00513 -0.00001 0.00019 -0.00009 0.00010 -0.00504 D181 -3.10999 0.00005 0.00001 -0.00055 -0.00053 -3.11052 D182 0.01735 0.00000 -0.00015 -0.00043 -0.00057 0.01678 D183 0.02018 -0.00001 0.00007 -0.00095 -0.00088 0.01930 D184 -3.13567 -0.00006 -0.00009 -0.00082 -0.00092 -3.13659 D185 3.11742 -0.00006 0.00027 0.00010 0.00038 3.11779 D186 -0.01190 -0.00003 0.00037 0.00074 0.00111 -0.01079 D187 -0.01335 0.00001 0.00024 0.00047 0.00070 -0.01264 D188 3.14052 0.00003 0.00033 0.00111 0.00143 -3.14123 D189 -0.00895 0.00001 -0.00037 0.00090 0.00053 -0.00842 D190 3.13352 -0.00001 -0.00021 0.00050 0.00029 3.13381 D191 -3.13645 0.00006 -0.00020 0.00077 0.00057 -3.13588 D192 0.00602 0.00004 -0.00005 0.00038 0.00033 0.00634 D193 -0.00480 0.00000 -0.00023 0.00006 -0.00018 -0.00498 D194 -3.13785 0.00001 -0.00020 0.00023 0.00003 -3.13783 D195 3.12460 -0.00002 -0.00033 -0.00058 -0.00090 3.12370 D196 -0.00845 -0.00002 -0.00030 -0.00040 -0.00070 -0.00915 D197 -0.00939 -0.00000 0.00037 -0.00036 0.00001 -0.00938 D198 3.13974 -0.00001 0.00025 -0.00029 -0.00004 3.13969 D199 3.13132 0.00002 0.00021 0.00004 0.00025 3.13157 D200 -0.00274 0.00001 0.00010 0.00011 0.00020 -0.00254 D201 0.01620 -0.00000 -0.00007 -0.00012 -0.00018 0.01601 D202 -3.13293 0.00000 0.00005 -0.00018 -0.00013 -3.13306 D203 -3.13397 -0.00001 -0.00010 -0.00029 -0.00039 -3.13436 D204 0.00009 0.00000 0.00001 -0.00035 -0.00034 -0.00024 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.072289 0.001800 NO RMS Displacement 0.017134 0.001200 NO Predicted change in Energy=-8.746156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.488984 -0.210359 -1.129722 2 6 0 -0.822539 -0.395387 -2.862696 3 1 0 -0.634883 -1.465335 -2.997392 4 1 0 -1.632554 -0.132723 -3.549419 5 6 0 0.456428 0.392382 -3.189025 6 1 0 0.533830 0.479981 -4.278839 7 1 0 0.394231 1.417510 -2.802876 8 6 0 1.729429 -0.289816 -2.665178 9 1 0 2.611010 0.096948 -3.183081 10 1 0 1.684505 -1.363759 -2.869744 11 15 0 1.985220 -0.040505 -0.834482 12 46 0 0.037039 0.212915 0.512155 13 6 0 -2.269548 -1.844046 -0.876760 14 6 0 -3.503746 -2.179011 -1.448080 15 6 0 -1.556773 -2.812003 -0.153960 16 6 0 -4.020308 -3.465309 -1.292737 17 1 0 -4.065021 -1.432307 -2.000157 18 6 0 -2.072721 -4.098878 -0.007295 19 1 0 -0.609034 -2.542975 0.305520 20 6 0 -3.306003 -4.425893 -0.574204 21 1 0 -4.981366 -3.716613 -1.731204 22 1 0 -1.518016 -4.839631 0.560435 23 1 0 -3.712416 -5.425324 -0.451808 24 6 0 -2.865457 0.974602 -1.320399 25 6 0 -2.796319 1.994673 -2.280105 26 6 0 -3.956478 0.937266 -0.438296 27 6 0 -3.807280 2.951470 -2.368218 28 1 0 -1.952084 2.056238 -2.959035 29 6 0 -4.967563 1.890275 -0.536250 30 1 0 -4.008010 0.177796 0.332958 31 6 0 -4.897226 2.898326 -1.498979 32 1 0 -3.741505 3.736296 -3.115667 33 1 0 -5.802748 1.850807 0.155717 34 1 0 -5.684147 3.643372 -1.567007 35 6 0 2.995046 -1.481393 -0.345195 36 6 0 2.551975 -2.770906 -0.676640 37 6 0 4.118966 -1.334709 0.477128 38 6 0 3.240859 -3.893094 -0.221573 39 1 0 1.656283 -2.906174 -1.277006 40 6 0 4.805681 -2.460486 0.931278 41 1 0 4.445114 -0.344273 0.770874 42 6 0 4.373254 -3.739521 0.580933 43 1 0 2.890942 -4.885895 -0.488554 44 1 0 5.675605 -2.335563 1.568771 45 1 0 4.909030 -4.613407 0.938904 46 6 0 3.111001 1.400061 -0.808971 47 6 0 4.341799 1.370053 -1.483294 48 6 0 2.720849 2.566733 -0.140248 49 6 0 5.167215 2.492061 -1.490853 50 1 0 4.663011 0.462893 -1.987342 51 6 0 3.546236 3.692217 -0.157039 52 1 0 1.789690 2.574804 0.414477 53 6 0 4.767196 3.656591 -0.829929 54 1 0 6.121531 2.458309 -2.007917 55 1 0 3.237487 4.591614 0.366672 56 1 0 5.411034 4.531128 -0.835735 57 6 0 -1.582070 0.521169 1.719323 58 6 0 -2.286532 -0.517404 2.335320 59 6 0 -2.007715 1.838748 1.922797 60 6 0 -3.411279 -0.245496 3.122317 61 1 0 -1.974591 -1.547179 2.197629 62 6 0 -3.124935 2.113478 2.714032 63 1 0 -1.474200 2.660130 1.452833 64 6 0 -3.837266 1.070407 3.309476 65 1 0 -3.952556 -1.065064 3.588704 66 1 0 -3.443377 3.142781 2.858330 67 1 0 -4.711467 1.281715 3.918962 68 35 0 1.534923 0.473708 2.511311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139376 0.0699226 0.0636233 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5587.7377492124 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5587.5163177015 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25016 LenP2D= 76251. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002857 0.000142 0.000298 Ang= 0.33 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36239080 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25016 LenP2D= 76251. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000144471 -0.000020112 -0.000122235 2 6 0.000005496 0.000015163 -0.000039555 3 1 0.000010432 -0.000014849 -0.000004024 4 1 0.000013737 -0.000019689 0.000020196 5 6 -0.000053320 0.000017571 0.000017134 6 1 0.000004289 -0.000007707 -0.000009857 7 1 -0.000009958 -0.000067055 0.000033809 8 6 -0.000001461 -0.000031593 0.000030222 9 1 -0.000025068 -0.000006570 0.000021228 10 1 -0.000010964 0.000040171 -0.000035066 11 15 0.000047598 -0.000209592 -0.000007758 12 46 -0.000004210 0.000492043 0.000101828 13 6 0.000009387 0.000013802 -0.000023840 14 6 0.000038857 0.000017560 0.000057588 15 6 -0.000017965 -0.000001905 0.000025047 16 6 -0.000031311 -0.000023463 -0.000012984 17 1 0.000037285 0.000010737 -0.000008119 18 6 -0.000041652 0.000001140 -0.000005219 19 1 -0.000094030 -0.000060943 -0.000013299 20 6 -0.000009301 0.000019424 -0.000006655 21 1 0.000008287 -0.000002809 0.000002771 22 1 0.000012204 0.000004828 -0.000000620 23 1 0.000004604 0.000001701 -0.000001458 24 6 -0.000015669 0.000045955 0.000005441 25 6 0.000007780 -0.000032137 0.000000505 26 6 -0.000030190 -0.000046702 0.000009592 27 6 -0.000006392 0.000006943 0.000000917 28 1 -0.000023118 0.000021402 -0.000021374 29 6 -0.000026792 -0.000003888 -0.000007677 30 1 -0.000021919 0.000020963 0.000036205 31 6 0.000023544 -0.000000666 -0.000001734 32 1 -0.000002909 -0.000003039 -0.000002923 33 1 -0.000001812 -0.000007726 -0.000015183 34 1 0.000005528 -0.000001722 0.000009406 35 6 0.000110514 0.000059781 -0.000016958 36 6 0.000002809 0.000024221 0.000024648 37 6 -0.000010696 0.000004912 -0.000032158 38 6 -0.000038215 -0.000033764 -0.000020410 39 1 0.000022216 0.000029608 -0.000023593 40 6 -0.000009335 0.000005207 -0.000031770 41 1 -0.000017499 0.000010011 0.000032569 42 6 0.000017313 0.000015999 0.000033517 43 1 -0.000002140 0.000000769 -0.000001713 44 1 0.000003749 0.000008538 0.000002704 45 1 -0.000000927 0.000006044 0.000008225 46 6 -0.000007475 -0.000000366 -0.000010180 47 6 -0.000038695 0.000010513 0.000047229 48 6 0.000064123 -0.000010493 0.000056089 49 6 0.000033435 -0.000075972 0.000081233 50 1 0.000002517 -0.000024873 -0.000016986 51 6 -0.000052614 0.000048412 -0.000022432 52 1 -0.000061027 -0.000048288 -0.000074362 53 6 0.000055547 -0.000004046 -0.000075504 54 1 -0.000004754 0.000008294 -0.000002113 55 1 0.000000025 -0.000003472 -0.000003781 56 1 0.000000997 0.000011337 0.000008446 57 6 -0.000083068 -0.000253165 0.000005815 58 6 -0.000004040 -0.000033755 -0.000022951 59 6 0.000015644 -0.000002565 -0.000042467 60 6 0.000002737 0.000017940 0.000010820 61 1 0.000030786 0.000003474 0.000062691 62 6 0.000057612 -0.000042161 0.000021437 63 1 0.000005529 0.000018485 -0.000015933 64 6 -0.000008014 0.000003143 -0.000002212 65 1 -0.000009064 0.000010982 0.000005393 66 1 0.000001126 0.000002020 -0.000008093 67 1 -0.000004447 0.000005217 0.000003064 68 35 -0.000020130 0.000060780 -0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492043 RMS 0.000052494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299641 RMS 0.000041719 Search for a local minimum. Step number 86 out of a maximum of 408 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 69 70 71 72 73 74 77 78 79 80 81 82 83 84 85 86 DE= -8.01D-06 DEPred=-8.75D-06 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 5.2372D-01 2.4494D-01 Trust test= 9.16D-01 RLast= 8.16D-02 DXMaxT set to 3.11D-01 ITU= 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 ITU= 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 ITU= 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 ITU= -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00060 0.00163 0.00244 0.00355 Eigenvalues --- 0.00511 0.00726 0.00838 0.01139 0.01373 Eigenvalues --- 0.01465 0.01612 0.01652 0.01729 0.01833 Eigenvalues --- 0.01968 0.01995 0.02028 0.02029 0.02065 Eigenvalues --- 0.02073 0.02082 0.02083 0.02099 0.02108 Eigenvalues --- 0.02110 0.02118 0.02122 0.02123 0.02131 Eigenvalues --- 0.02132 0.02135 0.02138 0.02142 0.02143 Eigenvalues --- 0.02146 0.02147 0.02149 0.02151 0.02157 Eigenvalues --- 0.02161 0.02166 0.02171 0.02176 0.02186 Eigenvalues --- 0.02187 0.02203 0.02222 0.02239 0.02267 Eigenvalues --- 0.02307 0.02415 0.02461 0.02527 0.02547 Eigenvalues --- 0.02934 0.03166 0.03701 0.04102 0.04378 Eigenvalues --- 0.04611 0.04820 0.04979 0.05656 0.06149 Eigenvalues --- 0.07123 0.07356 0.08125 0.08282 0.08609 Eigenvalues --- 0.08911 0.09299 0.09542 0.10595 0.11140 Eigenvalues --- 0.12290 0.13087 0.14043 0.14299 0.14829 Eigenvalues --- 0.15621 0.15783 0.15879 0.15918 0.15980 Eigenvalues --- 0.15987 0.15990 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16016 0.16031 0.16091 0.16106 0.16137 Eigenvalues --- 0.16157 0.16233 0.16331 0.16586 0.16847 Eigenvalues --- 0.17062 0.18171 0.18805 0.20155 0.20774 Eigenvalues --- 0.21685 0.21906 0.21949 0.21988 0.22013 Eigenvalues --- 0.22028 0.22047 0.22067 0.22084 0.22116 Eigenvalues --- 0.22293 0.22441 0.22947 0.23103 0.23559 Eigenvalues --- 0.23619 0.23676 0.24163 0.24918 0.25025 Eigenvalues --- 0.25357 0.26811 0.27594 0.27987 0.29914 Eigenvalues --- 0.33376 0.33913 0.34063 0.34185 0.34276 Eigenvalues --- 0.34359 0.34554 0.34772 0.35003 0.35041 Eigenvalues --- 0.35070 0.35096 0.35120 0.35145 0.35189 Eigenvalues --- 0.35238 0.35265 0.35267 0.35269 0.35284 Eigenvalues --- 0.35315 0.35450 0.35473 0.35489 0.35515 Eigenvalues --- 0.35686 0.35926 0.36011 0.36136 0.36433 Eigenvalues --- 0.36748 0.38561 0.40897 0.41446 0.41528 Eigenvalues --- 0.41864 0.41895 0.42013 0.42205 0.42426 Eigenvalues --- 0.42572 0.43207 0.44200 0.44945 0.45211 Eigenvalues --- 0.45321 0.45556 0.45588 0.45769 0.45803 Eigenvalues --- 0.46036 0.46110 0.46268 0.46281 0.46373 Eigenvalues --- 0.46397 0.46486 0.46623 0.46769 0.46802 Eigenvalues --- 0.47336 0.50959 1.46114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.35727192D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50742 0.02769 -0.28298 1.44067 -2.00000 RFO-DIIS coefs: 0.43066 -0.12347 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00954449 RMS(Int)= 0.00008446 Iteration 2 RMS(Cart)= 0.00032420 RMS(Int)= 0.00006500 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52604 -0.00002 -0.00019 0.00013 -0.00007 3.52597 R2 4.31076 -0.00010 -0.00096 0.00029 -0.00062 4.31014 R3 3.45474 -0.00002 0.00026 -0.00033 -0.00007 3.45467 R4 3.45110 -0.00007 0.00014 -0.00024 -0.00010 3.45101 R5 2.06849 0.00001 0.00006 -0.00003 0.00002 2.06852 R6 2.06725 0.00000 0.00000 0.00002 0.00002 2.06727 R7 2.90479 0.00000 -0.00003 0.00003 -0.00002 2.90477 R8 2.07126 -0.00001 0.00006 -0.00004 0.00002 2.07128 R9 2.07343 -0.00007 0.00004 -0.00011 -0.00008 2.07335 R10 2.90326 -0.00004 0.00029 -0.00015 0.00005 2.90331 R11 2.06577 0.00002 -0.00002 -0.00002 -0.00004 2.06573 R12 2.06769 -0.00005 0.00009 -0.00012 -0.00003 2.06766 R13 3.52475 0.00000 0.00043 -0.00012 0.00029 3.52504 R14 4.50099 -0.00010 0.00018 -0.00112 -0.00089 4.50010 R15 3.45117 -0.00015 0.00016 -0.00031 -0.00015 3.45103 R16 3.45529 -0.00004 0.00011 -0.00026 -0.00015 3.45514 R17 3.86068 0.00005 -0.00106 0.00093 -0.00013 3.86056 R18 4.74630 -0.00001 0.00039 -0.00005 0.00034 4.74663 R19 2.64687 0.00006 0.00029 -0.00012 0.00017 2.64704 R20 2.65063 0.00010 -0.00016 0.00022 0.00006 2.65068 R21 2.63583 -0.00001 -0.00010 0.00004 -0.00006 2.63577 R22 2.05049 0.00003 -0.00002 0.00005 0.00003 2.05053 R23 2.63463 -0.00003 0.00010 -0.00008 0.00002 2.63465 R24 2.05425 0.00010 -0.00013 0.00017 0.00004 2.05429 R25 2.63835 -0.00001 0.00016 -0.00009 0.00007 2.63841 R26 2.05193 0.00001 -0.00003 0.00003 -0.00000 2.05193 R27 2.63839 -0.00000 -0.00018 0.00010 -0.00008 2.63832 R28 2.05166 -0.00001 0.00001 -0.00002 -0.00001 2.05165 R29 2.05191 -0.00000 0.00002 -0.00001 0.00001 2.05192 R30 2.64991 -0.00001 0.00008 -0.00007 0.00001 2.64992 R31 2.65224 -0.00007 0.00008 -0.00017 -0.00009 2.65215 R32 2.63565 0.00000 0.00002 -0.00004 -0.00002 2.63563 R33 2.05057 0.00002 -0.00003 0.00003 -0.00000 2.05056 R34 2.63216 -0.00001 0.00003 0.00000 0.00004 2.63220 R35 2.04779 -0.00003 0.00020 -0.00017 0.00002 2.04781 R36 2.63641 0.00002 0.00003 -0.00000 0.00002 2.63643 R37 2.05186 -0.00000 -0.00001 0.00001 -0.00000 2.05186 R38 2.63748 0.00001 -0.00004 0.00002 -0.00002 2.63746 R39 2.05095 0.00001 -0.00001 0.00001 0.00000 2.05095 R40 2.05187 -0.00000 0.00002 -0.00001 0.00001 2.05187 R41 2.65169 -0.00003 -0.00017 0.00002 -0.00015 2.65154 R42 2.64624 0.00001 0.00005 0.00012 0.00016 2.64641 R43 2.63273 0.00003 0.00007 0.00006 0.00013 2.63286 R44 2.05364 0.00002 -0.00004 -0.00000 -0.00004 2.05360 R45 2.63561 -0.00001 0.00002 -0.00007 -0.00005 2.63556 R46 2.04721 -0.00001 -0.00012 0.00011 -0.00002 2.04720 R47 2.63880 -0.00002 -0.00005 -0.00003 -0.00007 2.63873 R48 2.05222 -0.00000 0.00000 -0.00000 0.00000 2.05222 R49 2.63593 0.00002 0.00002 0.00003 0.00005 2.63598 R50 2.05170 -0.00001 0.00002 -0.00002 -0.00001 2.05169 R51 2.05179 -0.00000 0.00000 -0.00001 -0.00001 2.05178 R52 2.65268 -0.00001 0.00018 -0.00008 0.00010 2.65278 R53 2.64598 0.00002 -0.00024 0.00015 -0.00009 2.64588 R54 2.63227 -0.00007 -0.00003 -0.00006 -0.00009 2.63218 R55 2.05292 -0.00000 0.00002 -0.00005 -0.00003 2.05290 R56 2.63768 0.00004 0.00006 -0.00000 0.00006 2.63774 R57 2.04828 -0.00001 0.00010 -0.00000 0.00009 2.04837 R58 2.64087 0.00007 -0.00003 0.00010 0.00008 2.64094 R59 2.05208 0.00001 -0.00001 0.00001 -0.00000 2.05208 R60 2.63533 -0.00003 -0.00001 -0.00004 -0.00005 2.63529 R61 2.05147 0.00000 -0.00001 0.00001 -0.00001 2.05147 R62 2.05223 0.00000 -0.00000 0.00001 0.00001 2.05223 R63 2.64180 0.00003 0.00016 -0.00004 0.00012 2.64192 R64 2.64466 0.00006 -0.00015 0.00015 -0.00000 2.64466 R65 2.64451 -0.00002 -0.00011 0.00003 -0.00008 2.64442 R66 2.04990 0.00003 0.00014 -0.00009 0.00005 2.04994 R67 2.63867 0.00003 0.00013 -0.00003 0.00010 2.63877 R68 2.05292 0.00001 0.00004 0.00001 0.00005 2.05297 R69 2.63757 -0.00002 0.00013 -0.00007 0.00006 2.63763 R70 2.05467 -0.00001 0.00003 -0.00004 -0.00000 2.05467 R71 2.63884 -0.00004 -0.00000 -0.00006 -0.00006 2.63877 R72 2.05424 0.00001 -0.00003 0.00004 0.00000 2.05424 R73 2.05307 -0.00001 0.00002 -0.00001 0.00000 2.05308 A1 2.03526 0.00003 -0.00045 0.00026 -0.00010 2.03516 A2 1.76440 -0.00005 0.00068 -0.00048 0.00021 1.76461 A3 1.80964 0.00003 0.00046 -0.00048 -0.00008 1.80956 A4 1.93034 -0.00005 -0.00040 -0.00017 -0.00059 1.92975 A5 2.04763 -0.00003 0.00024 -0.00021 0.00001 2.04764 A6 1.84675 0.00009 -0.00047 0.00114 0.00068 1.84743 A7 1.84674 -0.00002 0.00028 -0.00015 0.00014 1.84688 A8 1.86999 -0.00001 0.00001 0.00002 0.00002 1.87001 A9 2.03033 0.00002 -0.00050 0.00036 -0.00016 2.03018 A10 1.85917 -0.00000 0.00008 -0.00020 -0.00012 1.85905 A11 1.90941 -0.00003 -0.00013 0.00001 -0.00011 1.90930 A12 1.93882 0.00004 0.00030 -0.00008 0.00022 1.93904 A13 1.88683 0.00002 0.00007 0.00003 0.00014 1.88698 A14 1.93579 0.00003 -0.00025 0.00012 -0.00008 1.93571 A15 1.97085 -0.00007 0.00025 0.00002 0.00011 1.97096 A16 1.85382 -0.00000 0.00018 -0.00010 0.00006 1.85388 A17 1.89231 0.00002 -0.00030 0.00009 -0.00017 1.89214 A18 1.91967 0.00001 0.00005 -0.00017 -0.00007 1.91960 A19 1.92792 0.00002 -0.00019 -0.00000 -0.00017 1.92774 A20 1.91565 -0.00001 -0.00030 0.00016 -0.00018 1.91547 A21 1.97028 -0.00001 0.00043 -0.00011 0.00036 1.97064 A22 1.86690 -0.00001 0.00016 -0.00015 0.00002 1.86693 A23 1.88296 -0.00000 -0.00062 0.00050 -0.00014 1.88282 A24 1.89686 0.00001 0.00051 -0.00040 0.00010 1.89696 A25 2.04538 0.00003 -0.00005 0.00025 0.00027 2.04565 A26 1.80630 -0.00002 0.00030 0.00007 0.00028 1.80657 A27 1.77566 -0.00002 -0.00023 0.00064 0.00042 1.77608 A28 1.96573 -0.00004 -0.00160 -0.00103 -0.00262 1.96311 A29 1.99532 0.00008 0.00164 0.00004 0.00162 1.99694 A30 1.85190 -0.00005 0.00000 0.00017 0.00019 1.85209 A31 1.69159 -0.00003 0.00019 -0.00018 -0.00017 1.69141 A32 1.49384 -0.00019 0.00035 -0.00083 -0.00006 1.49377 A33 3.00825 -0.00001 -0.00098 0.00014 -0.00057 3.00768 A34 3.08435 0.00030 0.00077 0.00141 0.00209 3.08644 A35 1.54406 0.00003 0.00020 0.00005 -0.00042 1.54364 A36 1.55745 0.00018 -0.00081 0.00084 0.00041 1.55786 A37 2.13352 0.00011 -0.00027 0.00044 0.00017 2.13368 A38 2.06124 -0.00013 0.00032 -0.00051 -0.00018 2.06105 A39 2.08625 0.00002 -0.00002 0.00003 0.00001 2.08625 A40 2.09606 -0.00005 -0.00003 -0.00002 -0.00005 2.09601 A41 2.09296 0.00005 -0.00008 0.00016 0.00008 2.09304 A42 2.09407 0.00000 0.00011 -0.00014 -0.00003 2.09403 A43 2.09801 -0.00002 0.00005 -0.00007 -0.00001 2.09800 A44 2.08295 0.00007 -0.00008 0.00020 0.00012 2.08307 A45 2.10204 -0.00005 0.00004 -0.00014 -0.00010 2.10194 A46 2.09709 0.00002 -0.00004 0.00005 0.00001 2.09710 A47 2.09006 -0.00001 0.00017 -0.00009 0.00009 2.09015 A48 2.09603 -0.00001 -0.00013 0.00004 -0.00009 2.09594 A49 2.09482 -0.00000 -0.00004 0.00003 -0.00000 2.09482 A50 2.08944 0.00001 -0.00005 0.00002 -0.00003 2.08941 A51 2.09883 -0.00001 0.00008 -0.00005 0.00003 2.09886 A52 2.09411 0.00003 0.00007 -0.00002 0.00005 2.09416 A53 2.09416 -0.00002 -0.00005 -0.00004 -0.00009 2.09407 A54 2.09490 -0.00001 -0.00002 0.00006 0.00004 2.09493 A55 2.10168 0.00008 0.00019 -0.00042 -0.00023 2.10145 A56 2.09789 -0.00012 -0.00029 0.00043 0.00014 2.09803 A57 2.08039 0.00004 0.00009 -0.00003 0.00006 2.08045 A58 2.10195 -0.00002 -0.00009 0.00008 -0.00000 2.10195 A59 2.10347 0.00003 0.00008 -0.00010 -0.00003 2.10345 A60 2.07772 -0.00000 0.00001 0.00002 0.00003 2.07775 A61 2.09656 -0.00000 -0.00008 0.00002 -0.00006 2.09651 A62 2.09778 -0.00003 -0.00007 -0.00003 -0.00010 2.09768 A63 2.08869 0.00004 0.00016 0.00000 0.00016 2.08885 A64 2.09531 -0.00000 -0.00001 -0.00003 -0.00004 2.09527 A65 2.08913 -0.00000 0.00007 -0.00001 0.00006 2.08919 A66 2.09874 0.00001 -0.00006 0.00004 -0.00002 2.09873 A67 2.10145 -0.00000 -0.00001 0.00003 0.00002 2.10147 A68 2.08160 -0.00000 0.00004 -0.00005 -0.00001 2.08160 A69 2.09999 0.00001 -0.00003 0.00002 -0.00002 2.09997 A70 2.09054 -0.00001 0.00008 -0.00007 0.00001 2.09055 A71 2.09558 0.00000 0.00000 -0.00002 -0.00001 2.09557 A72 2.09704 0.00001 -0.00009 0.00009 -0.00000 2.09703 A73 2.07964 -0.00002 0.00023 0.00052 0.00082 2.08046 A74 2.11587 -0.00001 -0.00036 -0.00049 -0.00079 2.11508 A75 2.08105 0.00003 -0.00015 0.00001 -0.00010 2.08095 A76 2.10242 -0.00002 0.00017 -0.00014 0.00002 2.10244 A77 2.10032 -0.00003 0.00027 0.00003 0.00031 2.10063 A78 2.08029 0.00005 -0.00044 0.00011 -0.00033 2.07996 A79 2.09653 -0.00001 -0.00000 0.00011 0.00009 2.09662 A80 2.09051 0.00001 0.00017 -0.00008 0.00009 2.09060 A81 2.09605 0.00000 -0.00017 -0.00001 -0.00018 2.09587 A82 2.09453 0.00000 -0.00003 0.00011 0.00008 2.09461 A83 2.09064 0.00000 -0.00011 -0.00002 -0.00013 2.09051 A84 2.09800 -0.00000 0.00013 -0.00009 0.00005 2.09805 A85 2.10101 -0.00001 0.00010 -0.00011 -0.00001 2.10101 A86 2.08614 0.00000 -0.00007 0.00004 -0.00003 2.08611 A87 2.09599 0.00001 -0.00004 0.00008 0.00004 2.09603 A88 2.09046 0.00001 -0.00012 0.00003 -0.00008 2.09039 A89 2.09569 -0.00001 0.00009 -0.00002 0.00007 2.09576 A90 2.09698 -0.00000 0.00003 -0.00001 0.00001 2.09699 A91 2.11332 -0.00016 -0.00096 0.00058 -0.00036 2.11296 A92 2.08468 0.00013 0.00071 -0.00057 0.00016 2.08485 A93 2.08467 0.00004 0.00018 0.00003 0.00021 2.08488 A94 2.10013 -0.00001 -0.00002 -0.00009 -0.00011 2.10001 A95 2.09438 -0.00001 -0.00014 0.00008 -0.00006 2.09432 A96 2.08852 0.00002 0.00017 -0.00000 0.00017 2.08868 A97 2.09595 -0.00003 -0.00019 0.00004 -0.00015 2.09580 A98 2.08289 0.00006 0.00009 0.00001 0.00011 2.08301 A99 2.10384 -0.00003 0.00010 -0.00009 0.00003 2.10387 A100 2.09329 0.00000 -0.00013 0.00009 -0.00004 2.09324 A101 2.09244 0.00000 0.00012 -0.00002 0.00010 2.09254 A102 2.09745 -0.00001 0.00001 -0.00007 -0.00006 2.09740 A103 2.09778 -0.00002 0.00008 -0.00008 -0.00001 2.09778 A104 2.08754 0.00001 0.00006 0.00000 0.00006 2.08761 A105 2.09779 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0.00094 -0.00739 -1.67362 D52 2.65819 0.00005 -0.00680 0.00192 -0.00490 2.65329 D53 -1.45001 0.00001 -0.00868 0.00080 -0.00790 -1.45790 D54 0.46903 -0.00005 -0.00867 0.00121 -0.00747 0.46156 D55 -1.60661 0.00004 -0.00667 0.00180 -0.00489 -1.61151 D56 0.56838 0.00000 -0.00856 0.00068 -0.00789 0.56048 D57 2.48741 -0.00006 -0.00854 0.00109 -0.00746 2.47995 D58 0.10604 0.00003 0.00574 -0.00089 0.00503 0.11107 D59 -2.33500 -0.00004 -0.03143 -0.00301 -0.03447 -2.36948 D60 -3.13036 0.00002 0.00481 -0.00082 0.00363 -3.12673 D61 -1.98643 0.00006 0.00673 -0.00032 0.00662 -1.97982 D62 1.85570 -0.00001 -0.03044 -0.00244 -0.03288 1.82282 D63 1.06034 0.00005 0.00579 -0.00025 0.00522 1.06557 D64 2.18116 0.00009 0.00673 0.00023 0.00718 2.18834 D65 -0.25989 0.00002 -0.03045 -0.00189 -0.03233 -0.29221 D66 -1.05525 0.00008 0.00579 0.00030 0.00578 -1.04946 D67 -0.92418 -0.00003 0.00037 -0.00023 0.00011 -0.92407 D68 2.34185 -0.00004 0.00142 -0.00058 0.00082 2.34268 D69 1.30160 -0.00002 -0.00049 -0.00051 -0.00098 1.30062 D70 -1.71555 -0.00004 0.00055 -0.00087 -0.00027 -1.71582 D71 -2.78612 0.00001 0.00051 -0.00101 -0.00051 -2.78663 D72 0.47992 0.00000 0.00156 -0.00137 0.00020 0.48011 D73 -0.99134 0.00006 -0.00128 0.00050 -0.00071 -0.99205 D74 2.11565 0.00008 -0.00239 0.00214 -0.00020 2.11544 D75 3.06988 -0.00002 -0.00199 -0.00030 -0.00234 3.06755 D76 -0.10631 0.00001 -0.00311 0.00133 -0.00183 -0.10814 D77 0.89259 0.00001 -0.00106 0.00087 -0.00020 0.89240 D78 -2.28360 0.00004 -0.00218 0.00250 0.00031 -2.28329 D79 1.43166 -0.00007 0.00205 -0.00185 0.00002 1.43168 D80 -1.69825 -0.00003 0.00124 -0.00120 -0.00014 -1.69840 D81 -2.40682 -0.00001 0.03905 0.00018 0.03922 -2.36761 D82 0.74645 0.00003 0.03823 0.00084 0.03906 0.78550 D83 -1.61174 -0.00007 0.00293 -0.00202 0.00111 -1.61062 D84 1.54153 -0.00004 0.00212 -0.00136 0.00095 1.54249 D85 3.07393 -0.00001 0.00073 -0.00067 0.00007 3.07401 D86 -0.08294 -0.00002 0.00051 -0.00058 -0.00006 -0.08300 D87 0.00472 0.00001 0.00005 0.00015 0.00020 0.00492 D88 3.13103 -0.00000 -0.00017 0.00024 0.00006 3.13110 D89 -3.07051 0.00000 -0.00077 0.00064 -0.00013 -3.07064 D90 0.09130 -0.00000 -0.00106 0.00081 -0.00024 0.09106 D91 0.00169 -0.00001 -0.00013 -0.00011 -0.00024 0.00145 D92 -3.11968 -0.00001 -0.00041 0.00007 -0.00035 -3.12003 D93 -0.00656 -0.00001 0.00005 -0.00008 -0.00002 -0.00658 D94 3.13299 -0.00001 0.00007 -0.00013 -0.00005 3.13293 D95 -3.13286 0.00000 0.00028 -0.00017 0.00011 -3.13275 D96 0.00668 0.00000 0.00030 -0.00022 0.00008 0.00676 D97 -0.00627 -0.00000 0.00010 -0.00000 0.00010 -0.00617 D98 -3.13319 0.00000 0.00006 -0.00001 0.00005 -3.13314 D99 3.11488 0.00001 0.00039 -0.00017 0.00021 3.11509 D100 -0.01204 0.00001 0.00034 -0.00018 0.00017 -0.01188 D101 0.00197 -0.00000 -0.00009 -0.00003 -0.00012 0.00185 D102 3.13760 -0.00000 -0.00008 -0.00005 -0.00013 3.13747 D103 -3.13757 -0.00000 -0.00011 0.00002 -0.00009 -3.13765 D104 -0.00193 -0.00000 -0.00010 0.00000 -0.00010 -0.00203 D105 0.00444 0.00000 0.00001 0.00007 0.00008 0.00452 D106 -3.13119 0.00001 0.00001 0.00009 0.00009 -3.13109 D107 3.13129 0.00000 0.00005 0.00008 0.00013 3.13142 D108 -0.00434 0.00000 0.00005 0.00010 0.00014 -0.00420 D109 -3.06902 0.00001 -0.00032 0.00030 -0.00002 -3.06904 D110 0.06345 -0.00001 -0.00015 0.00004 -0.00012 0.06334 D111 -0.01346 -0.00001 -0.00039 0.00000 -0.00038 -0.01384 D112 3.11901 -0.00002 -0.00022 -0.00026 -0.00048 3.11853 D113 3.07632 -0.00000 0.00050 -0.00049 0.00000 3.07633 D114 -0.04672 -0.00001 -0.00008 0.00001 -0.00007 -0.04679 D115 0.02057 0.00000 0.00054 -0.00015 0.00039 0.02096 D116 -3.10247 -0.00000 -0.00004 0.00035 0.00031 -3.10216 D117 -0.00042 0.00000 0.00008 0.00001 0.00009 -0.00032 D118 3.14130 0.00000 0.00011 -0.00004 0.00007 3.14137 D119 -3.13302 0.00002 -0.00008 0.00027 0.00019 -3.13283 D120 0.00869 0.00001 -0.00005 0.00022 0.00017 0.00886 D121 -0.01391 0.00001 -0.00039 0.00029 -0.00011 -0.01402 D122 -3.13714 0.00000 -0.00005 0.00013 0.00008 -3.13706 D123 3.10923 0.00001 0.00018 -0.00021 -0.00003 3.10919 D124 -0.01400 0.00001 0.00052 -0.00037 0.00015 -0.01385 D125 0.00730 0.00001 0.00006 0.00013 0.00019 0.00749 D126 3.14103 0.00000 -0.00012 0.00010 -0.00002 3.14101 D127 -3.13442 0.00001 0.00004 0.00018 0.00021 -3.13420 D128 -0.00069 0.00001 -0.00014 0.00015 0.00000 -0.00068 D129 -0.00013 -0.00001 0.00009 -0.00028 -0.00019 -0.00032 D130 -3.13386 -0.00001 0.00027 -0.00025 0.00002 -3.13383 D131 3.12290 -0.00001 -0.00025 -0.00011 -0.00037 3.12253 D132 -0.01083 -0.00000 -0.00008 -0.00008 -0.00016 -0.01099 D133 -3.04777 -0.00001 0.00120 -0.00015 0.00102 -3.04675 D134 0.07450 -0.00001 0.00123 -0.00007 0.00113 0.07563 D135 -0.02811 0.00000 0.00011 0.00016 0.00027 -0.02784 D136 3.09416 -0.00001 0.00013 0.00024 0.00038 3.09454 D137 3.04457 0.00001 -0.00106 0.00010 -0.00098 3.04359 D138 -0.08201 -0.00001 -0.00088 -0.00070 -0.00160 -0.08361 D139 0.02752 0.00000 -0.00005 -0.00029 -0.00034 0.02718 D140 -3.09906 -0.00002 0.00013 -0.00109 -0.00096 -3.10002 D141 0.01085 -0.00001 0.00003 -0.00009 -0.00007 0.01078 D142 -3.13661 -0.00000 0.00016 -0.00007 0.00009 -3.13652 D143 -3.11164 0.00000 -0.00000 -0.00017 -0.00018 -3.11182 D144 0.02409 0.00001 0.00013 -0.00015 -0.00002 0.02406 D145 -0.00982 0.00000 -0.00014 0.00036 0.00021 -0.00962 D146 -3.14112 -0.00001 0.00019 -0.00019 0.00000 -3.14111 D147 3.11671 0.00002 -0.00032 0.00116 0.00083 3.11754 D148 -0.01459 0.00001 0.00002 0.00061 0.00062 -0.01396 D149 0.00717 0.00001 -0.00022 0.00015 -0.00007 0.00711 D150 3.13805 0.00001 -0.00017 0.00009 -0.00008 3.13797 D151 -3.12853 0.00000 -0.00035 0.00013 -0.00022 -3.12875 D152 0.00234 0.00000 -0.00030 0.00007 -0.00023 0.00211 D153 -0.00770 -0.00001 0.00028 -0.00029 -0.00000 -0.00770 D154 -3.13856 -0.00000 0.00023 -0.00022 0.00001 -3.13855 D155 3.12354 0.00000 -0.00006 0.00026 0.00020 3.12374 D156 -0.00733 0.00000 -0.00011 0.00033 0.00021 -0.00711 D157 3.10395 0.00001 -0.00077 0.00109 0.00031 3.10425 D158 -0.05719 0.00000 -0.00050 0.00048 -0.00004 -0.05722 D159 -0.00304 -0.00002 0.00033 -0.00053 -0.00020 -0.00325 D160 3.11901 -0.00003 0.00059 -0.00114 -0.00055 3.11847 D161 -3.09722 -0.00000 0.00070 -0.00099 -0.00031 -3.09753 D162 0.07836 0.00004 -0.00044 0.00054 0.00007 0.07843 D163 0.01034 0.00002 -0.00045 0.00063 0.00018 0.01052 D164 -3.09726 0.00006 -0.00160 0.00216 0.00056 -3.09670 D165 -0.00538 0.00001 0.00011 0.00000 0.00010 -0.00528 D166 3.13287 0.00000 -0.00002 0.00004 0.00002 3.13288 D167 -3.12750 0.00001 -0.00015 0.00061 0.00045 -3.12705 D168 0.01075 0.00001 -0.00028 0.00064 0.00036 0.01111 D169 -0.00925 -0.00000 0.00015 -0.00020 -0.00006 -0.00931 D170 -3.13826 0.00001 0.00001 0.00020 0.00021 -3.13805 D171 3.09794 -0.00004 0.00131 -0.00175 -0.00045 3.09750 D172 -0.03107 -0.00003 0.00118 -0.00134 -0.00017 -0.03124 D173 0.00653 0.00001 -0.00041 0.00043 0.00002 0.00655 D174 3.14129 0.00000 -0.00033 0.00022 -0.00011 3.14118 D175 -3.13170 0.00001 -0.00029 0.00039 0.00011 -3.13160 D176 0.00305 0.00000 -0.00020 0.00019 -0.00002 0.00303 D177 0.00077 -0.00001 0.00029 -0.00033 -0.00004 0.00073 D178 -3.13397 -0.00000 0.00021 -0.00012 0.00009 -3.13389 D179 3.12971 -0.00002 0.00043 -0.00073 -0.00031 3.12940 D180 -0.00504 -0.00001 0.00034 -0.00053 -0.00019 -0.00522 D181 -3.11052 0.00004 -0.00085 0.00073 -0.00012 -3.11064 D182 0.01678 -0.00000 -0.00163 0.00092 -0.00071 0.01607 D183 0.01930 0.00000 -0.00002 0.00007 0.00005 0.01935 D184 -3.13659 -0.00004 -0.00080 0.00026 -0.00054 -3.13713 D185 3.11779 -0.00004 0.00133 -0.00095 0.00038 3.11818 D186 -0.01079 -0.00003 0.00127 -0.00058 0.00070 -0.01009 D187 -0.01264 -0.00000 0.00056 -0.00033 0.00023 -0.01241 D188 -3.14123 0.00001 0.00051 0.00005 0.00055 -3.14068 D189 -0.00842 -0.00001 -0.00052 0.00015 -0.00036 -0.00878 D190 3.13381 -0.00002 -0.00062 0.00022 -0.00040 3.13341 D191 -3.13588 0.00004 0.00027 -0.00004 0.00022 -3.13566 D192 0.00634 0.00003 0.00016 0.00003 0.00019 0.00653 D193 -0.00498 0.00000 -0.00058 0.00036 -0.00021 -0.00519 D194 -3.13783 0.00000 -0.00057 0.00047 -0.00010 -3.13792 D195 3.12370 -0.00001 -0.00052 -0.00000 -0.00052 3.12317 D196 -0.00915 -0.00001 -0.00052 0.00010 -0.00041 -0.00956 D197 -0.00938 0.00001 0.00051 -0.00012 0.00038 -0.00900 D198 3.13969 -0.00000 0.00066 -0.00041 0.00025 3.13994 D199 3.13157 0.00002 0.00061 -0.00019 0.00042 3.13200 D200 -0.00254 0.00001 0.00077 -0.00048 0.00029 -0.00225 D201 0.01601 -0.00000 0.00004 -0.00013 -0.00010 0.01591 D202 -3.13306 0.00001 -0.00012 0.00016 0.00004 -3.13302 D203 -3.13436 -0.00001 0.00003 -0.00024 -0.00021 -3.13457 D204 -0.00024 0.00000 -0.00012 0.00005 -0.00008 -0.00032 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.047639 0.001800 NO RMS Displacement 0.009861 0.001200 NO Predicted change in Energy=-6.150931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.489210 -0.210122 -1.129784 2 6 0 -0.823468 -0.398444 -2.862634 3 1 0 -0.634715 -1.468489 -2.995109 4 1 0 -1.634122 -0.138270 -3.549570 5 6 0 0.454611 0.389837 -3.191148 6 1 0 0.531488 0.475508 -4.281164 7 1 0 0.391674 1.415554 -2.806806 8 6 0 1.728624 -0.290141 -2.666798 9 1 0 2.609564 0.097999 -3.184722 10 1 0 1.685398 -1.364153 -2.871287 11 15 0 1.984243 -0.040105 -0.836022 12 46 0 0.036905 0.220651 0.509600 13 6 0 -2.265357 -1.844988 -0.871172 14 6 0 -3.499604 -2.184820 -1.439727 15 6 0 -1.548893 -2.809074 -0.146786 16 6 0 -4.012553 -3.471970 -1.279833 17 1 0 -4.063742 -1.441192 -1.993072 18 6 0 -2.061342 -4.096831 0.004434 19 1 0 -0.600987 -2.536463 0.310285 20 6 0 -3.294652 -4.428601 -0.559544 21 1 0 -4.973614 -3.727149 -1.716050 22 1 0 -1.503818 -4.834514 0.573390 23 1 0 -3.698408 -5.428666 -0.433550 24 6 0 -2.868022 0.971642 -1.322895 25 6 0 -2.800231 1.990348 -2.284153 26 6 0 -3.959251 0.933762 -0.441150 27 6 0 -3.812990 2.945023 -2.374430 28 1 0 -1.955611 2.052529 -2.962545 29 6 0 -4.972150 1.884646 -0.541264 30 1 0 -4.009508 0.175502 0.331393 31 6 0 -4.903341 2.891129 -1.505725 32 1 0 -3.748337 3.728789 -3.123084 33 1 0 -5.807494 1.844877 0.150495 34 1 0 -5.691677 3.634530 -1.575402 35 6 0 2.984714 -1.486321 -0.343540 36 6 0 2.535185 -2.773975 -0.673170 37 6 0 4.107947 -1.344281 0.480682 38 6 0 3.216827 -3.899083 -0.214217 39 1 0 1.640152 -2.905857 -1.275233 40 6 0 4.787309 -2.472891 0.938762 41 1 0 4.439686 -0.355114 0.772405 42 6 0 4.348369 -3.750258 0.590320 43 1 0 2.861869 -4.890418 -0.479989 44 1 0 5.656694 -2.351438 1.577654 45 1 0 4.878416 -4.626373 0.951348 46 6 0 3.118170 1.393957 -0.810448 47 6 0 4.349868 1.355548 -1.482808 48 6 0 2.734045 2.563558 -0.143456 49 6 0 5.182073 2.472470 -1.490296 50 1 0 4.666353 0.445707 -1.984980 51 6 0 3.566362 3.683967 -0.160198 52 1 0 1.802271 2.577764 0.410210 53 6 0 4.788066 3.640128 -0.831196 54 1 0 6.137014 2.432436 -2.005756 55 1 0 3.262525 4.585744 0.362284 56 1 0 5.437255 4.510705 -0.836853 57 6 0 -1.581991 0.529370 1.716822 58 6 0 -2.283505 -0.509481 2.335851 59 6 0 -2.010693 1.846376 1.917560 60 6 0 -3.408294 -0.238469 3.123021 61 1 0 -1.969489 -1.538887 2.199935 62 6 0 -3.127841 2.120247 2.709295 63 1 0 -1.479884 2.667976 1.444857 64 6 0 -3.837142 1.076882 3.307755 65 1 0 -3.947424 -1.058289 3.591442 66 1 0 -3.448593 3.149125 2.851487 67 1 0 -4.711273 1.287481 3.917590 68 35 0 1.536290 0.487170 2.507098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1139902 0.0699599 0.0636377 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5588.5898648724 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5588.3683652315 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25018 LenP2D= 76268. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.85D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001303 0.000052 0.000536 Ang= 0.16 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36239572 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25018 LenP2D= 76268. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000146351 0.000005020 -0.000117599 2 6 -0.000013139 -0.000008327 0.000006697 3 1 0.000018775 -0.000014245 -0.000008452 4 1 -0.000008868 -0.000003745 0.000008416 5 6 -0.000075452 0.000032426 0.000021851 6 1 0.000017015 -0.000008718 -0.000010933 7 1 -0.000001166 -0.000052410 0.000015140 8 6 0.000049475 -0.000023690 0.000037248 9 1 -0.000032683 -0.000005917 0.000017186 10 1 -0.000017447 0.000017081 -0.000028665 11 15 0.000069152 -0.000145310 0.000049476 12 46 -0.000019777 0.000420196 0.000094737 13 6 0.000057089 0.000033541 0.000001442 14 6 -0.000021398 0.000024332 0.000013638 15 6 -0.000021231 0.000003165 0.000021285 16 6 -0.000033344 -0.000063501 -0.000001246 17 1 0.000031588 0.000003160 -0.000007606 18 6 -0.000059724 0.000015608 -0.000008177 19 1 -0.000066303 -0.000063511 -0.000001947 20 6 0.000028729 0.000028581 0.000008929 21 1 0.000008327 0.000005886 -0.000000661 22 1 0.000008910 0.000003623 -0.000001652 23 1 -0.000001543 0.000000877 -0.000000780 24 6 -0.000027161 0.000025019 0.000015187 25 6 0.000015430 -0.000026922 0.000009435 26 6 -0.000011809 -0.000048844 0.000013697 27 6 -0.000001345 -0.000005190 -0.000002000 28 1 -0.000022068 0.000022093 -0.000009458 29 6 -0.000031102 -0.000026354 -0.000027409 30 1 -0.000016804 0.000028393 0.000018861 31 6 0.000017736 0.000005972 -0.000011156 32 1 -0.000006543 -0.000003922 -0.000001716 33 1 0.000004197 -0.000006479 -0.000010404 34 1 0.000005304 -0.000004707 0.000011737 35 6 -0.000037807 0.000060749 -0.000137896 36 6 0.000032403 -0.000019006 0.000080062 37 6 -0.000030353 -0.000004999 0.000013602 38 6 -0.000018743 -0.000004620 -0.000013806 39 1 0.000031203 0.000065435 -0.000046778 40 6 -0.000006369 0.000003895 -0.000008323 41 1 0.000010893 -0.000002174 0.000008752 42 6 0.000018602 0.000015420 0.000002645 43 1 -0.000003345 -0.000003506 -0.000001947 44 1 0.000001726 0.000005983 0.000004816 45 1 -0.000001161 0.000005718 0.000012874 46 6 -0.000043157 -0.000033296 0.000047759 47 6 0.000001378 0.000003459 0.000008318 48 6 0.000082851 0.000027334 0.000021563 49 6 0.000017549 -0.000045488 0.000048736 50 1 0.000001730 -0.000004125 0.000000095 51 6 -0.000041601 0.000026248 -0.000011856 52 1 -0.000105099 -0.000029532 -0.000047048 53 6 0.000031761 -0.000000253 -0.000060441 54 1 -0.000004878 0.000003201 0.000001133 55 1 0.000010679 -0.000000276 -0.000001458 56 1 -0.000001516 0.000011722 0.000012864 57 6 -0.000038664 -0.000264913 -0.000034344 58 6 -0.000000826 0.000001949 0.000012816 59 6 0.000030124 0.000009180 -0.000030556 60 6 0.000016296 0.000019736 -0.000016765 61 1 0.000019943 0.000005477 0.000036693 62 6 0.000030073 -0.000020366 0.000040060 63 1 0.000001875 -0.000005427 -0.000024147 64 6 -0.000007921 -0.000017218 0.000015146 65 1 -0.000012576 0.000003487 -0.000003043 66 1 0.000002570 0.000001541 -0.000009985 67 1 -0.000002744 0.000008425 0.000006116 68 35 0.000025935 0.000013055 -0.000040756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420196 RMS 0.000048188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281226 RMS 0.000041040 Search for a local minimum. Step number 87 out of a maximum of 408 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 69 70 71 72 73 74 77 78 79 80 81 82 83 84 85 86 87 DE= -4.92D-06 DEPred=-6.15D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.2372D-01 2.5638D-01 Trust test= 7.99D-01 RLast= 8.55D-02 DXMaxT set to 3.11D-01 ITU= 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 ITU= 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 ITU= 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 ITU= 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00052 0.00157 0.00244 0.00365 Eigenvalues --- 0.00517 0.00740 0.00836 0.01148 0.01337 Eigenvalues --- 0.01468 0.01608 0.01641 0.01739 0.01838 Eigenvalues --- 0.01966 0.01996 0.02029 0.02037 0.02068 Eigenvalues --- 0.02072 0.02083 0.02096 0.02099 0.02106 Eigenvalues --- 0.02114 0.02116 0.02123 0.02126 0.02133 Eigenvalues --- 0.02133 0.02135 0.02138 0.02142 0.02143 Eigenvalues --- 0.02146 0.02148 0.02150 0.02151 0.02157 Eigenvalues --- 0.02162 0.02170 0.02173 0.02184 0.02187 Eigenvalues --- 0.02189 0.02204 0.02224 0.02249 0.02268 Eigenvalues --- 0.02301 0.02416 0.02456 0.02533 0.02568 Eigenvalues --- 0.02855 0.03174 0.03730 0.04044 0.04415 Eigenvalues --- 0.04607 0.04825 0.05025 0.05649 0.06170 Eigenvalues --- 0.07007 0.07335 0.08178 0.08284 0.08604 Eigenvalues --- 0.08919 0.09275 0.09540 0.10390 0.11079 Eigenvalues --- 0.12279 0.13247 0.14058 0.14227 0.14942 Eigenvalues --- 0.15697 0.15783 0.15877 0.15940 0.15977 Eigenvalues --- 0.15987 0.15990 0.15993 0.15997 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16020 0.16030 0.16090 0.16102 0.16143 Eigenvalues --- 0.16172 0.16271 0.16357 0.16605 0.16950 Eigenvalues --- 0.17083 0.17958 0.19535 0.20220 0.21360 Eigenvalues --- 0.21784 0.21915 0.21980 0.22005 0.22019 Eigenvalues --- 0.22035 0.22061 0.22069 0.22096 0.22125 Eigenvalues --- 0.22466 0.22666 0.23019 0.23202 0.23558 Eigenvalues --- 0.23603 0.23722 0.24196 0.24778 0.25036 Eigenvalues --- 0.26337 0.27252 0.28032 0.28545 0.29798 Eigenvalues --- 0.33437 0.33984 0.34063 0.34211 0.34257 Eigenvalues --- 0.34366 0.34553 0.34774 0.35004 0.35042 Eigenvalues --- 0.35073 0.35096 0.35121 0.35145 0.35188 Eigenvalues --- 0.35239 0.35266 0.35268 0.35269 0.35284 Eigenvalues --- 0.35323 0.35454 0.35474 0.35488 0.35512 Eigenvalues --- 0.35673 0.35910 0.36017 0.36157 0.36474 Eigenvalues --- 0.36921 0.39239 0.40963 0.41443 0.41519 Eigenvalues --- 0.41867 0.41897 0.42037 0.42272 0.42347 Eigenvalues --- 0.42582 0.43345 0.44277 0.44966 0.45217 Eigenvalues --- 0.45331 0.45575 0.45581 0.45763 0.45790 Eigenvalues --- 0.46055 0.46095 0.46256 0.46294 0.46371 Eigenvalues --- 0.46424 0.46513 0.46717 0.46783 0.46863 Eigenvalues --- 0.47982 0.51285 1.41769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.89949294D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20211 1.70211 -2.00000 -0.23301 0.22988 RFO-DIIS coefs: 0.09890 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08266563 RMS(Int)= 0.00351687 Iteration 2 RMS(Cart)= 0.01990780 RMS(Int)= 0.00030670 Iteration 3 RMS(Cart)= 0.00010580 RMS(Int)= 0.00030214 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00030214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52597 0.00000 -0.00024 0.00017 -0.00013 3.52584 R2 4.31014 -0.00007 -0.00132 0.00105 0.00023 4.31037 R3 3.45467 -0.00002 -0.00031 0.00017 -0.00014 3.45453 R4 3.45101 -0.00008 0.00037 -0.00109 -0.00073 3.45028 R5 2.06852 0.00000 0.00000 -0.00012 -0.00012 2.06840 R6 2.06727 -0.00001 -0.00003 -0.00005 -0.00008 2.06720 R7 2.90477 0.00000 0.00017 0.00029 0.00025 2.90502 R8 2.07128 -0.00002 0.00001 0.00002 0.00004 2.07132 R9 2.07335 -0.00004 0.00012 -0.00019 -0.00007 2.07327 R10 2.90331 -0.00005 -0.00024 -0.00001 -0.00114 2.90218 R11 2.06573 0.00003 -0.00022 0.00013 -0.00009 2.06565 R12 2.06766 -0.00003 0.00004 -0.00007 -0.00003 2.06763 R13 3.52504 0.00001 0.00083 0.00228 0.00285 3.52788 R14 4.50010 0.00001 -0.00164 0.00031 -0.00085 4.49924 R15 3.45103 -0.00012 0.00016 0.00022 0.00037 3.45140 R16 3.45514 -0.00000 0.00012 -0.00118 -0.00106 3.45408 R17 3.86056 0.00009 -0.00088 0.00041 -0.00046 3.86009 R18 4.74663 0.00001 0.00083 0.00166 0.00249 4.74912 R19 2.64704 0.00000 -0.00010 0.00028 0.00019 2.64723 R20 2.65068 0.00009 0.00035 0.00043 0.00078 2.65146 R21 2.63577 0.00002 -0.00007 0.00026 0.00019 2.63596 R22 2.05053 0.00002 -0.00002 0.00017 0.00015 2.05068 R23 2.63465 -0.00004 -0.00001 -0.00021 -0.00022 2.63443 R24 2.05429 0.00007 -0.00001 -0.00016 -0.00017 2.05413 R25 2.63841 -0.00003 -0.00003 -0.00006 -0.00009 2.63832 R26 2.05193 0.00001 -0.00003 -0.00000 -0.00003 2.05190 R27 2.63832 0.00002 0.00002 0.00005 0.00007 2.63839 R28 2.05165 -0.00001 -0.00001 0.00001 0.00000 2.05165 R29 2.05192 -0.00000 0.00003 -0.00000 0.00003 2.05194 R30 2.64992 -0.00002 0.00018 -0.00007 0.00011 2.65003 R31 2.65215 -0.00004 0.00006 -0.00024 -0.00018 2.65197 R32 2.63563 0.00000 -0.00004 -0.00009 -0.00013 2.63550 R33 2.05056 0.00002 -0.00009 0.00018 0.00009 2.05065 R34 2.63220 -0.00002 0.00003 -0.00005 -0.00002 2.63217 R35 2.04781 -0.00003 -0.00008 0.00000 -0.00008 2.04773 R36 2.63643 0.00002 0.00000 0.00012 0.00012 2.63655 R37 2.05186 -0.00000 -0.00002 0.00001 -0.00001 2.05185 R38 2.63746 0.00001 -0.00013 0.00002 -0.00012 2.63734 R39 2.05095 0.00001 0.00003 -0.00002 0.00001 2.05096 R40 2.05187 -0.00000 0.00002 -0.00001 0.00001 2.05189 R41 2.65154 -0.00001 -0.00009 0.00005 -0.00005 2.65149 R42 2.64641 -0.00001 -0.00011 -0.00006 -0.00017 2.64623 R43 2.63286 -0.00001 0.00012 -0.00012 -0.00000 2.63285 R44 2.05360 0.00002 0.00001 -0.00031 -0.00029 2.05331 R45 2.63556 -0.00000 0.00004 0.00014 0.00018 2.63575 R46 2.04720 -0.00001 -0.00003 0.00015 0.00013 2.04732 R47 2.63873 -0.00001 -0.00000 0.00002 0.00002 2.63875 R48 2.05222 -0.00000 0.00001 0.00004 0.00006 2.05228 R49 2.63598 0.00002 0.00004 0.00003 0.00007 2.63605 R50 2.05169 -0.00001 0.00002 -0.00001 0.00001 2.05171 R51 2.05178 -0.00000 0.00001 -0.00000 0.00000 2.05179 R52 2.65278 -0.00002 0.00024 0.00015 0.00039 2.65317 R53 2.64588 0.00004 -0.00021 0.00006 -0.00015 2.64573 R54 2.63218 -0.00004 -0.00015 -0.00011 -0.00026 2.63192 R55 2.05290 0.00000 -0.00009 0.00009 0.00000 2.05290 R56 2.63774 0.00003 0.00011 -0.00000 0.00010 2.63785 R57 2.04837 -0.00006 -0.00000 -0.00010 -0.00010 2.04827 R58 2.64094 0.00004 0.00008 -0.00003 0.00005 2.64099 R59 2.05208 0.00001 -0.00001 -0.00000 -0.00002 2.05207 R60 2.63529 -0.00002 -0.00014 0.00013 -0.00001 2.63528 R61 2.05147 0.00000 -0.00003 -0.00002 -0.00005 2.05142 R62 2.05223 0.00000 0.00002 0.00000 0.00003 2.05226 R63 2.64192 0.00001 0.00003 -0.00013 -0.00009 2.64183 R64 2.64466 0.00005 -0.00022 0.00004 -0.00017 2.64449 R65 2.64442 0.00000 -0.00003 0.00007 0.00004 2.64446 R66 2.04994 0.00002 0.00015 0.00017 0.00033 2.05027 R67 2.63877 0.00000 0.00010 -0.00007 0.00004 2.63881 R68 2.05297 -0.00000 0.00004 0.00008 0.00011 2.05308 R69 2.63763 -0.00004 0.00005 0.00007 0.00012 2.63775 R70 2.05467 -0.00001 0.00004 -0.00000 0.00004 2.05471 R71 2.63877 -0.00002 -0.00005 -0.00001 -0.00006 2.63871 R72 2.05424 0.00001 -0.00003 0.00004 0.00000 2.05424 R73 2.05308 -0.00001 0.00002 -0.00001 0.00002 2.05309 A1 2.03516 0.00003 -0.00080 -0.00018 -0.00030 2.03486 A2 1.76461 -0.00006 0.00167 0.00201 0.00389 1.76850 A3 1.80956 0.00006 -0.00028 0.00041 -0.00060 1.80896 A4 1.92975 -0.00003 -0.00303 -0.00634 -0.00975 1.92000 A5 2.04764 -0.00006 0.00217 0.00285 0.00505 2.05269 A6 1.84743 0.00007 0.00041 0.00156 0.00215 1.84958 A7 1.84688 -0.00003 0.00091 0.00082 0.00181 1.84869 A8 1.87001 -0.00000 0.00037 0.00070 0.00125 1.87126 A9 2.03018 0.00003 -0.00178 -0.00152 -0.00372 2.02646 A10 1.85905 0.00000 -0.00039 -0.00010 -0.00055 1.85850 A11 1.90930 -0.00002 0.00041 0.00070 0.00152 1.91082 A12 1.93904 0.00001 0.00057 -0.00044 -0.00004 1.93900 A13 1.88698 0.00001 0.00071 0.00008 0.00094 1.88791 A14 1.93571 0.00003 0.00013 -0.00160 -0.00146 1.93425 A15 1.97096 -0.00009 -0.00177 0.00113 -0.00089 1.97008 A16 1.85388 -0.00000 0.00006 0.00033 0.00036 1.85424 A17 1.89214 0.00004 0.00036 -0.00029 0.00017 1.89231 A18 1.91960 0.00001 0.00063 0.00031 0.00099 1.92059 A19 1.92774 0.00002 -0.00016 -0.00037 -0.00040 1.92734 A20 1.91547 -0.00001 -0.00057 0.00026 -0.00033 1.91515 A21 1.97064 0.00001 0.00099 0.00256 0.00334 1.97398 A22 1.86693 -0.00001 -0.00012 -0.00063 -0.00078 1.86615 A23 1.88282 -0.00002 -0.00010 -0.00178 -0.00175 1.88106 A24 1.89696 -0.00000 -0.00008 -0.00023 -0.00031 1.89665 A25 2.04565 0.00002 -0.00058 0.00061 0.00038 2.04602 A26 1.80657 -0.00001 -0.00065 0.00090 -0.00035 1.80622 A27 1.77608 -0.00006 0.00226 0.00191 0.00408 1.78016 A28 1.96311 -0.00006 -0.00746 -0.01816 -0.02573 1.93737 A29 1.99694 0.00014 0.00593 0.01445 0.02015 2.01709 A30 1.85209 -0.00005 0.00094 0.00098 0.00221 1.85430 A31 1.69141 -0.00005 -0.00031 -0.00163 -0.00337 1.68805 A32 1.49377 -0.00017 -0.00183 0.00004 -0.00258 1.49120 A33 3.00768 -0.00007 -0.00493 -0.01337 -0.01835 2.98933 A34 3.08644 0.00028 0.00643 0.00786 0.01333 3.09977 A35 1.54364 0.00009 -0.00097 0.00387 0.00175 1.54538 A36 1.55786 0.00011 0.00275 -0.00274 0.00320 1.56107 A37 2.13368 0.00008 0.00035 0.00057 0.00092 2.13461 A38 2.06105 -0.00010 -0.00035 -0.00029 -0.00065 2.06041 A39 2.08625 0.00001 0.00005 -0.00029 -0.00025 2.08601 A40 2.09601 -0.00003 -0.00002 0.00007 0.00005 2.09607 A41 2.09304 0.00003 -0.00025 0.00097 0.00072 2.09376 A42 2.09403 -0.00000 0.00028 -0.00106 -0.00079 2.09325 A43 2.09800 -0.00002 -0.00010 0.00008 -0.00002 2.09797 A44 2.08307 0.00007 0.00003 0.00064 0.00067 2.08374 A45 2.10194 -0.00005 0.00007 -0.00070 -0.00063 2.10131 A46 2.09710 0.00002 0.00002 0.00005 0.00007 2.09717 A47 2.09015 -0.00002 0.00010 -0.00023 -0.00013 2.09002 A48 2.09594 -0.00000 -0.00012 0.00018 0.00006 2.09600 A49 2.09482 0.00000 -0.00003 0.00019 0.00016 2.09498 A50 2.08941 0.00000 -0.00005 -0.00021 -0.00026 2.08915 A51 2.09886 -0.00001 0.00008 0.00002 0.00010 2.09896 A52 2.09416 0.00001 0.00008 -0.00011 -0.00003 2.09414 A53 2.09407 -0.00001 -0.00017 0.00029 0.00012 2.09419 A54 2.09493 -0.00001 0.00009 -0.00018 -0.00009 2.09484 A55 2.10145 0.00009 -0.00048 -0.00006 -0.00053 2.10092 A56 2.09803 -0.00013 0.00060 -0.00031 0.00028 2.09832 A57 2.08045 0.00003 -0.00015 0.00017 0.00003 2.08047 A58 2.10195 -0.00003 0.00004 -0.00010 -0.00006 2.10189 A59 2.10345 0.00003 0.00011 -0.00013 -0.00002 2.10343 A60 2.07775 0.00000 -0.00015 0.00023 0.00007 2.07783 A61 2.09651 0.00001 0.00006 -0.00002 0.00004 2.09655 A62 2.09768 -0.00002 -0.00005 0.00013 0.00008 2.09776 A63 2.08885 0.00002 -0.00002 -0.00013 -0.00015 2.08870 A64 2.09527 0.00001 0.00002 0.00000 0.00002 2.09529 A65 2.08919 -0.00001 0.00010 -0.00004 0.00007 2.08925 A66 2.09873 0.00001 -0.00013 0.00004 -0.00009 2.09864 A67 2.10147 -0.00001 0.00003 -0.00003 -0.00001 2.10146 A68 2.08160 0.00001 0.00003 -0.00013 -0.00010 2.08150 A69 2.09997 0.00001 -0.00005 0.00015 0.00010 2.10007 A70 2.09055 -0.00000 -0.00000 -0.00001 -0.00001 2.09054 A71 2.09557 0.00000 0.00004 -0.00009 -0.00005 2.09553 A72 2.09703 0.00000 -0.00004 0.00010 0.00006 2.09709 A73 2.08046 -0.00020 -0.00031 -0.00287 -0.00319 2.07726 A74 2.11508 0.00016 0.00042 0.00223 0.00264 2.11772 A75 2.08095 0.00004 -0.00005 -0.00004 -0.00009 2.08086 A76 2.10244 -0.00002 0.00006 0.00032 0.00038 2.10282 A77 2.10063 -0.00008 0.00045 -0.00085 -0.00040 2.10022 A78 2.07996 0.00009 -0.00050 0.00049 -0.00002 2.07994 A79 2.09662 -0.00003 0.00006 -0.00024 -0.00018 2.09644 A80 2.09060 0.00001 0.00009 0.00071 0.00081 2.09141 A81 2.09587 0.00002 -0.00014 -0.00049 -0.00063 2.09524 A82 2.09461 -0.00001 0.00005 -0.00024 -0.00020 2.09442 A83 2.09051 0.00001 -0.00025 0.00010 -0.00015 2.09036 A84 2.09805 0.00000 0.00020 0.00015 0.00035 2.09840 A85 2.10101 -0.00000 0.00007 0.00022 0.00029 2.10130 A86 2.08611 0.00000 -0.00003 -0.00010 -0.00013 2.08598 A87 2.09603 0.00000 -0.00003 -0.00013 -0.00016 2.09586 A88 2.09039 0.00002 -0.00015 -0.00001 -0.00016 2.09023 A89 2.09576 -0.00002 0.00015 0.00000 0.00015 2.09591 A90 2.09699 -0.00000 0.00000 0.00001 0.00001 2.09700 A91 2.11296 -0.00016 -0.00020 -0.00160 -0.00180 2.11116 A92 2.08485 0.00016 0.00003 0.00100 0.00103 2.08588 A93 2.08488 -0.00001 0.00022 0.00062 0.00084 2.08571 A94 2.10001 0.00001 -0.00014 -0.00011 -0.00024 2.09977 A95 2.09432 -0.00001 -0.00007 0.00017 0.00010 2.09441 A96 2.08868 -0.00000 0.00020 -0.00004 0.00016 2.08884 A97 2.09580 -0.00001 -0.00016 -0.00074 -0.00090 2.09489 A98 2.08301 0.00005 -0.00014 0.00064 0.00050 2.08350 A99 2.10387 -0.00004 0.00030 0.00000 0.00030 2.10416 A100 2.09324 0.00001 -0.00006 -0.00028 -0.00034 2.09290 A101 2.09254 -0.00000 0.00022 0.00008 0.00031 2.09285 A102 2.09740 -0.00000 -0.00016 0.00019 0.00003 2.09743 A103 2.09778 -0.00000 -0.00001 0.00031 0.00030 2.09807 A104 2.08761 -0.00001 0.00003 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-0.00025 0.00018 -0.00007 0.00067 D178 -3.13389 -0.00000 0.00013 -0.00062 -0.00050 -3.13438 D179 3.12940 -0.00001 -0.00021 -0.00010 -0.00031 3.12909 D180 -0.00522 -0.00001 0.00017 -0.00091 -0.00074 -0.00596 D181 -3.11064 0.00004 -0.00070 -0.00297 -0.00367 -3.11431 D182 0.01607 0.00001 -0.00085 -0.00268 -0.00353 0.01253 D183 0.01935 -0.00000 -0.00157 0.00008 -0.00149 0.01786 D184 -3.13713 -0.00003 -0.00173 0.00037 -0.00136 -3.13849 D185 3.11818 -0.00004 0.00043 0.00315 0.00358 3.12175 D186 -0.01009 -0.00004 0.00147 0.00244 0.00391 -0.00618 D187 -0.01241 -0.00000 0.00127 0.00025 0.00151 -0.01090 D188 -3.14068 0.00000 0.00231 -0.00046 0.00185 -3.13884 D189 -0.00878 0.00000 0.00097 -0.00049 0.00047 -0.00831 D190 3.13341 -0.00000 0.00055 -0.00013 0.00042 3.13383 D191 -3.13566 0.00003 0.00112 -0.00077 0.00035 -3.13532 D192 0.00653 0.00002 0.00070 -0.00041 0.00030 0.00683 D193 -0.00519 0.00001 -0.00035 -0.00017 -0.00051 -0.00570 D194 -3.13792 0.00000 -0.00007 -0.00035 -0.00042 -3.13835 D195 3.12317 -0.00000 -0.00138 0.00054 -0.00085 3.12233 D196 -0.00956 -0.00000 -0.00111 0.00035 -0.00076 -0.01032 D197 -0.00900 -0.00000 -0.00002 0.00057 0.00056 -0.00844 D198 3.13994 -0.00001 0.00007 0.00047 0.00054 3.14048 D199 3.13200 0.00001 0.00040 0.00021 0.00061 3.13260 D200 -0.00225 0.00000 0.00048 0.00011 0.00059 -0.00166 D201 0.01591 -0.00000 -0.00029 -0.00025 -0.00054 0.01538 D202 -3.13302 0.00000 -0.00037 -0.00015 -0.00052 -3.13354 D203 -3.13457 -0.00000 -0.00056 -0.00006 -0.00062 -3.13519 D204 -0.00032 0.00001 -0.00065 0.00004 -0.00061 -0.00093 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.492639 0.001800 NO RMS Displacement 0.102224 0.001200 NO Predicted change in Energy=-2.939996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.485316 -0.215641 -1.130628 2 6 0 -0.822106 -0.437449 -2.860407 3 1 0 -0.619256 -1.507510 -2.969301 4 1 0 -1.636918 -0.204033 -3.551959 5 6 0 0.444137 0.362301 -3.207148 6 1 0 0.516451 0.431560 -4.298662 7 1 0 0.367637 1.392880 -2.838712 8 6 0 1.727894 -0.292490 -2.676305 9 1 0 2.602781 0.106480 -3.196158 10 1 0 1.702926 -1.368281 -2.874300 11 15 0 1.982471 -0.027453 -0.845958 12 46 0 0.037539 0.294649 0.489016 13 6 0 -2.210900 -1.862682 -0.810332 14 6 0 -3.436318 -2.260675 -1.360186 15 6 0 -1.462525 -2.777767 -0.054540 16 6 0 -3.908965 -3.556281 -1.151066 17 1 0 -4.026099 -1.555605 -1.936929 18 6 0 -1.934526 -4.074223 0.145168 19 1 0 -0.521490 -2.460834 0.387695 20 6 0 -3.159309 -4.463750 -0.400251 21 1 0 -4.863681 -3.856095 -1.572528 22 1 0 -1.352253 -4.773377 0.737504 23 1 0 -3.531797 -5.470351 -0.235755 24 6 0 -2.897017 0.920685 -1.352984 25 6 0 -2.857024 1.916663 -2.339376 26 6 0 -3.985901 0.876024 -0.468813 27 6 0 -3.894789 2.841567 -2.451770 28 1 0 -2.014469 1.984790 -3.019834 29 6 0 -5.023410 1.797384 -0.590481 30 1 0 -4.014750 0.137145 0.323299 31 6 0 -4.982340 2.780791 -1.579915 32 1 0 -3.851609 3.608027 -3.219637 33 1 0 -5.856128 1.753413 0.104192 34 1 0 -5.789978 3.501337 -1.666637 35 6 0 2.896041 -1.519779 -0.322414 36 6 0 2.366201 -2.783285 -0.624969 37 6 0 4.023852 -1.431115 0.502870 38 6 0 2.971627 -3.939042 -0.136274 39 1 0 1.466265 -2.871016 -1.227498 40 6 0 4.627383 -2.590302 0.990146 41 1 0 4.418593 -0.459132 0.773384 42 6 0 4.107747 -3.844641 0.670052 43 1 0 2.553939 -4.911245 -0.380807 44 1 0 5.501009 -2.510207 1.629787 45 1 0 4.578836 -4.744289 1.054216 46 6 0 3.189802 1.344713 -0.825099 47 6 0 4.416675 1.237604 -1.499277 48 6 0 2.870750 2.534008 -0.158801 49 6 0 5.308870 2.307018 -1.509266 50 1 0 4.681455 0.311420 -2.001496 51 6 0 3.763756 3.606703 -0.178053 52 1 0 1.943400 2.598890 0.398555 53 6 0 4.980219 3.495058 -0.850705 54 1 0 6.259332 2.214456 -2.026229 55 1 0 3.511075 4.524307 0.344062 56 1 0 5.676104 4.328782 -0.858487 57 6 0 -1.586477 0.625110 1.683119 58 6 0 -2.268634 -0.399255 2.346241 59 6 0 -2.037132 1.941828 1.829713 60 6 0 -3.395561 -0.114623 3.125538 61 1 0 -1.937382 -1.428013 2.251062 62 6 0 -3.156460 2.229439 2.613491 63 1 0 -1.522109 2.751631 1.320466 64 6 0 -3.845906 1.199970 3.257421 65 1 0 -3.919644 -0.923205 3.629288 66 1 0 -3.494519 3.257702 2.713926 67 1 0 -4.721420 1.420969 3.861580 68 35 0 1.535190 0.594141 2.484800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1144274 0.0702508 0.0637410 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5595.4141624311 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5595.1919527539 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25050 LenP2D= 76430. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999886 0.014495 0.000953 0.004075 Ang= 1.73 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36236492 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25050 LenP2D= 76430. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000221313 0.000123139 -0.000156239 2 6 -0.000029441 0.000015759 0.000049141 3 1 0.000019425 0.000056057 0.000085048 4 1 -0.000016496 -0.000014180 -0.000050965 5 6 0.000162830 0.000101117 0.000126138 6 1 0.000012953 -0.000029533 0.000039191 7 1 0.000046848 -0.000042236 0.000006986 8 6 -0.000104264 0.000030121 0.000082304 9 1 0.000037396 0.000064054 -0.000057448 10 1 -0.000021524 -0.000069632 -0.000012737 11 15 -0.000219964 -0.000376533 0.000286844 12 46 0.000075785 0.000365344 0.000348096 13 6 -0.000005904 -0.000106004 -0.000008532 14 6 -0.000022857 0.000016334 0.000028622 15 6 0.000052001 0.000182361 -0.000069325 16 6 -0.000024290 -0.000003471 -0.000029368 17 1 0.000029143 0.000020572 -0.000016501 18 6 0.000017398 -0.000010308 0.000008132 19 1 0.000078104 -0.000085222 0.000039932 20 6 -0.000041449 -0.000066645 0.000014604 21 1 0.000011781 0.000015854 0.000015019 22 1 -0.000023847 0.000016985 -0.000018534 23 1 0.000001360 0.000018795 0.000013828 24 6 -0.000008090 -0.000045484 -0.000055627 25 6 0.000005774 -0.000054556 -0.000000280 26 6 0.000025099 0.000038302 0.000044251 27 6 0.000027100 -0.000016676 -0.000049470 28 1 -0.000033952 0.000032436 -0.000020536 29 6 -0.000016687 -0.000080832 -0.000023683 30 1 -0.000041607 0.000062873 0.000004762 31 6 0.000011600 0.000037473 0.000003169 32 1 -0.000009135 -0.000004417 0.000008774 33 1 0.000002210 0.000005183 -0.000011126 34 1 -0.000004293 -0.000008684 0.000007283 35 6 -0.000240485 0.000152587 -0.000468394 36 6 0.000067164 -0.000101445 0.000193619 37 6 0.000034980 0.000029017 0.000043394 38 6 -0.000007803 0.000089002 0.000024126 39 1 0.000013658 0.000054417 -0.000058015 40 6 -0.000009324 -0.000023134 0.000021002 41 1 0.000049693 0.000043668 -0.000035476 42 6 0.000000344 -0.000001018 -0.000053698 43 1 -0.000002290 -0.000002899 -0.000001534 44 1 -0.000005319 0.000006424 0.000012976 45 1 0.000004417 0.000006976 0.000004797 46 6 0.000010295 -0.000061619 0.000134512 47 6 0.000054335 -0.000035137 -0.000079803 48 6 0.000017975 0.000083401 -0.000013678 49 6 -0.000017371 0.000012530 -0.000004766 50 1 -0.000056248 -0.000008670 0.000021716 51 6 -0.000068645 -0.000008648 0.000036589 52 1 -0.000136828 -0.000011661 0.000053619 53 6 -0.000002075 0.000055451 -0.000080243 54 1 -0.000005361 -0.000016333 0.000011300 55 1 0.000029743 0.000009429 -0.000010693 56 1 0.000002309 0.000000503 0.000001608 57 6 -0.000251564 -0.000256141 -0.000199580 58 6 0.000007641 -0.000053417 0.000073250 59 6 0.000017215 -0.000032776 -0.000017547 60 6 0.000030355 -0.000004643 0.000060973 61 1 -0.000020211 0.000000857 -0.000019077 62 6 0.000053837 -0.000018384 0.000002563 63 1 0.000047948 0.000006866 -0.000133009 64 6 -0.000039513 -0.000043041 -0.000002710 65 1 -0.000027177 0.000000685 -0.000011749 66 1 0.000001737 0.000006601 -0.000005264 67 1 0.000002175 0.000013053 0.000019081 68 35 0.000230069 -0.000080849 -0.000151650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468394 RMS 0.000088695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532557 RMS 0.000069263 Search for a local minimum. Step number 88 out of a maximum of 408 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 71 81 86 87 88 DE= 3.08D-05 DEPred=-2.94D-05 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.03D-01 DXMaxT set to 1.56D-01 ITU= -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 ITU= 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 ITU= 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00063 0.00183 0.00246 0.00394 Eigenvalues --- 0.00574 0.00752 0.00836 0.01149 0.01322 Eigenvalues --- 0.01486 0.01608 0.01645 0.01739 0.01836 Eigenvalues --- 0.01960 0.01999 0.02026 0.02037 0.02069 Eigenvalues --- 0.02073 0.02083 0.02097 0.02101 0.02113 Eigenvalues --- 0.02113 0.02115 0.02122 0.02127 0.02133 Eigenvalues --- 0.02134 0.02136 0.02138 0.02142 0.02144 Eigenvalues --- 0.02146 0.02148 0.02151 0.02152 0.02157 Eigenvalues --- 0.02162 0.02171 0.02174 0.02184 0.02187 Eigenvalues --- 0.02190 0.02203 0.02217 0.02227 0.02269 Eigenvalues --- 0.02304 0.02415 0.02466 0.02539 0.02571 Eigenvalues --- 0.02911 0.03211 0.03708 0.04014 0.04402 Eigenvalues --- 0.04632 0.04834 0.05076 0.05648 0.06108 Eigenvalues --- 0.06972 0.07370 0.08148 0.08296 0.08595 Eigenvalues --- 0.08914 0.09232 0.09509 0.10422 0.11015 Eigenvalues --- 0.12304 0.13324 0.14154 0.14228 0.15059 Eigenvalues --- 0.15680 0.15818 0.15881 0.15939 0.15977 Eigenvalues --- 0.15988 0.15991 0.15997 0.15997 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16015 Eigenvalues --- 0.16020 0.16044 0.16086 0.16107 0.16145 Eigenvalues --- 0.16185 0.16268 0.16368 0.16641 0.16951 Eigenvalues --- 0.17121 0.17878 0.19748 0.20221 0.21258 Eigenvalues --- 0.21778 0.21917 0.21985 0.22008 0.22024 Eigenvalues --- 0.22040 0.22059 0.22070 0.22091 0.22129 Eigenvalues --- 0.22493 0.22609 0.23002 0.23241 0.23555 Eigenvalues --- 0.23603 0.23690 0.24106 0.24768 0.25056 Eigenvalues --- 0.26315 0.27174 0.28030 0.28186 0.29812 Eigenvalues --- 0.33464 0.33990 0.34061 0.34222 0.34266 Eigenvalues --- 0.34385 0.34554 0.34774 0.35004 0.35042 Eigenvalues --- 0.35072 0.35096 0.35121 0.35145 0.35188 Eigenvalues --- 0.35239 0.35266 0.35268 0.35269 0.35284 Eigenvalues --- 0.35327 0.35454 0.35474 0.35490 0.35517 Eigenvalues --- 0.35681 0.35913 0.36016 0.36163 0.36463 Eigenvalues --- 0.36938 0.39186 0.40942 0.41441 0.41550 Eigenvalues --- 0.41876 0.41899 0.42064 0.42256 0.42332 Eigenvalues --- 0.42580 0.43342 0.44262 0.44962 0.45218 Eigenvalues --- 0.45331 0.45560 0.45596 0.45756 0.45794 Eigenvalues --- 0.46057 0.46097 0.46255 0.46297 0.46369 Eigenvalues --- 0.46423 0.46490 0.46700 0.46825 0.46835 Eigenvalues --- 0.47745 0.51276 1.41851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.86817580D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 25 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39060 0.00003 0.60937 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04963401 RMS(Int)= 0.00072871 Iteration 2 RMS(Cart)= 0.00156533 RMS(Int)= 0.00014613 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00014607 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52584 0.00012 0.00012 0.00013 0.00028 3.52612 R2 4.31037 0.00014 0.00024 -0.00046 -0.00043 4.30994 R3 3.45453 0.00002 0.00013 0.00002 0.00014 3.45467 R4 3.45028 -0.00002 0.00050 -0.00039 0.00011 3.45039 R5 2.06840 0.00002 0.00006 0.00006 0.00011 2.06851 R6 2.06720 -0.00004 0.00003 -0.00001 0.00002 2.06722 R7 2.90502 -0.00004 -0.00014 0.00006 -0.00002 2.90500 R8 2.07132 0.00001 -0.00004 0.00002 -0.00002 2.07130 R9 2.07327 -0.00003 0.00009 -0.00017 -0.00008 2.07319 R10 2.90218 0.00015 0.00066 0.00045 0.00150 2.90368 R11 2.06565 -0.00001 0.00008 -0.00007 0.00001 2.06565 R12 2.06763 0.00004 0.00004 0.00007 0.00010 2.06773 R13 3.52788 0.00017 -0.00191 0.00091 -0.00089 3.52699 R14 4.49924 0.00039 0.00106 -0.00120 -0.00033 4.49891 R15 3.45140 -0.00025 -0.00014 -0.00097 -0.00111 3.45030 R16 3.45408 0.00009 0.00074 -0.00022 0.00052 3.45459 R17 3.86009 0.00008 0.00036 -0.00016 0.00020 3.86029 R18 4.74912 -0.00000 -0.00172 0.00044 -0.00128 4.74784 R19 2.64723 0.00000 -0.00022 0.00025 0.00003 2.64726 R20 2.65146 -0.00012 -0.00051 -0.00003 -0.00054 2.65092 R21 2.63596 0.00001 -0.00008 -0.00006 -0.00014 2.63582 R22 2.05068 0.00003 -0.00011 0.00005 -0.00006 2.05062 R23 2.63443 -0.00001 0.00012 -0.00004 0.00008 2.63452 R24 2.05413 -0.00008 0.00008 -0.00001 0.00007 2.05420 R25 2.63832 0.00003 0.00002 0.00007 0.00008 2.63840 R26 2.05190 0.00002 0.00002 0.00001 0.00003 2.05193 R27 2.63839 -0.00003 0.00000 -0.00006 -0.00006 2.63833 R28 2.05165 -0.00000 0.00000 -0.00002 -0.00001 2.05164 R29 2.05194 -0.00001 -0.00002 0.00002 -0.00000 2.05194 R30 2.65003 -0.00002 -0.00007 0.00005 -0.00002 2.65001 R31 2.65197 -0.00006 0.00017 -0.00013 0.00003 2.65200 R32 2.63550 0.00001 0.00009 -0.00005 0.00005 2.63554 R33 2.05065 0.00003 -0.00005 -0.00003 -0.00008 2.05057 R34 2.63217 -0.00003 -0.00001 0.00007 0.00006 2.63224 R35 2.04773 -0.00007 0.00004 -0.00006 -0.00002 2.04771 R36 2.63655 -0.00001 -0.00009 0.00009 0.00000 2.63655 R37 2.05185 0.00000 0.00001 -0.00001 -0.00000 2.05184 R38 2.63734 0.00002 0.00008 -0.00007 0.00002 2.63736 R39 2.05096 0.00000 -0.00001 0.00001 0.00001 2.05097 R40 2.05189 -0.00001 -0.00001 0.00001 -0.00000 2.05188 R41 2.65149 0.00008 0.00012 -0.00026 -0.00014 2.65136 R42 2.64623 -0.00011 0.00001 0.00031 0.00032 2.64655 R43 2.63285 -0.00006 -0.00008 0.00021 0.00013 2.63299 R44 2.05331 0.00000 0.00020 -0.00010 0.00010 2.05341 R45 2.63575 0.00001 -0.00008 -0.00010 -0.00018 2.63556 R46 2.04732 0.00003 -0.00007 0.00002 -0.00005 2.04728 R47 2.63875 0.00004 0.00003 -0.00014 -0.00011 2.63865 R48 2.05228 -0.00000 -0.00003 0.00002 -0.00001 2.05227 R49 2.63605 0.00000 -0.00008 0.00017 0.00010 2.63615 R50 2.05171 -0.00000 -0.00000 -0.00002 -0.00002 2.05168 R51 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05179 R52 2.65317 0.00002 -0.00030 0.00029 -0.00001 2.65316 R53 2.64573 0.00000 0.00015 -0.00018 -0.00003 2.64570 R54 2.63192 0.00006 0.00021 -0.00011 0.00010 2.63202 R55 2.05290 0.00004 0.00002 -0.00002 -0.00001 2.05289 R56 2.63785 0.00003 -0.00010 0.00013 0.00003 2.63788 R57 2.04827 -0.00014 0.00000 0.00005 0.00006 2.04832 R58 2.64099 0.00002 -0.00008 0.00015 0.00008 2.64107 R59 2.05207 0.00001 0.00001 -0.00001 -0.00000 2.05207 R60 2.63528 -0.00005 0.00004 -0.00019 -0.00015 2.63512 R61 2.05142 0.00002 0.00003 0.00001 0.00004 2.05146 R62 2.05226 -0.00000 -0.00002 0.00001 -0.00001 2.05225 R63 2.64183 0.00004 -0.00002 0.00026 0.00024 2.64207 R64 2.64449 0.00013 0.00011 0.00009 0.00020 2.64469 R65 2.64446 -0.00005 0.00003 -0.00020 -0.00017 2.64429 R66 2.05027 -0.00001 -0.00023 -0.00003 -0.00025 2.05002 R67 2.63881 0.00004 -0.00009 0.00024 0.00015 2.63896 R68 2.05308 -0.00000 -0.00010 0.00004 -0.00006 2.05302 R69 2.63775 -0.00004 -0.00011 0.00001 -0.00010 2.63765 R70 2.05471 -0.00002 -0.00002 0.00001 -0.00001 2.05469 R71 2.63871 -0.00001 0.00007 -0.00012 -0.00005 2.63866 R72 2.05424 0.00001 -0.00000 -0.00000 -0.00001 2.05424 R73 2.05309 -0.00001 -0.00001 0.00001 -0.00001 2.05309 A1 2.03486 0.00004 0.00024 0.00042 0.00039 2.03525 A2 1.76850 -0.00003 -0.00250 0.00037 -0.00226 1.76624 A3 1.80896 0.00002 0.00041 0.00028 0.00103 1.80999 A4 1.92000 0.00005 0.00630 -0.00085 0.00564 1.92564 A5 2.05269 -0.00008 -0.00308 -0.00102 -0.00414 2.04855 A6 1.84958 -0.00001 -0.00173 0.00110 -0.00070 1.84888 A7 1.84869 0.00002 -0.00119 0.00078 -0.00045 1.84824 A8 1.87126 0.00001 -0.00077 -0.00025 -0.00112 1.87015 A9 2.02646 -0.00000 0.00236 -0.00031 0.00225 2.02871 A10 1.85850 -0.00001 0.00041 -0.00040 0.00004 1.85854 A11 1.91082 0.00002 -0.00086 0.00038 -0.00069 1.91013 A12 1.93900 -0.00004 -0.00011 -0.00018 -0.00020 1.93880 A13 1.88791 -0.00005 -0.00066 0.00002 -0.00067 1.88724 A14 1.93425 -0.00006 0.00094 -0.00049 0.00047 1.93472 A15 1.97008 0.00012 0.00047 0.00122 0.00171 1.97179 A16 1.85424 0.00004 -0.00025 0.00014 -0.00011 1.85413 A17 1.89231 0.00001 -0.00000 -0.00043 -0.00046 1.89185 A18 1.92059 -0.00006 -0.00056 -0.00052 -0.00107 1.91953 A19 1.92734 -0.00001 0.00035 -0.00094 -0.00064 1.92670 A20 1.91515 0.00000 0.00031 0.00032 0.00063 1.91578 A21 1.97398 0.00003 -0.00226 0.00072 -0.00144 1.97254 A22 1.86615 0.00003 0.00046 0.00014 0.00062 1.86676 A23 1.88106 -0.00001 0.00115 -0.00053 0.00057 1.88163 A24 1.89665 -0.00005 0.00013 0.00026 0.00039 1.89704 A25 2.04602 -0.00007 -0.00039 0.00054 0.00003 2.04605 A26 1.80622 0.00015 0.00005 0.00101 0.00132 1.80754 A27 1.78016 -0.00003 -0.00274 0.00142 -0.00129 1.77887 A28 1.93737 -0.00005 0.01728 -0.00636 0.01096 1.94833 A29 2.01709 0.00019 -0.01326 0.00403 -0.00913 2.00796 A30 1.85430 -0.00020 -0.00147 -0.00047 -0.00206 1.85224 A31 1.68805 0.00002 0.00216 -0.00057 0.00214 1.69018 A32 1.49120 0.00007 0.00161 -0.00126 0.00127 1.49246 A33 2.98933 -0.00013 0.01153 -0.00023 0.01129 3.00062 A34 3.09977 -0.00010 -0.00939 0.00409 -0.00496 3.09480 A35 1.54538 0.00008 -0.00081 0.00238 0.00142 1.54681 A36 1.56107 -0.00016 -0.00220 -0.00128 -0.00476 1.55631 A37 2.13461 -0.00004 -0.00066 0.00053 -0.00013 2.13448 A38 2.06041 0.00005 0.00050 -0.00058 -0.00008 2.06033 A39 2.08601 -0.00001 0.00015 0.00001 0.00015 2.08616 A40 2.09607 -0.00001 -0.00000 -0.00015 -0.00015 2.09591 A41 2.09376 0.00001 -0.00049 0.00026 -0.00022 2.09353 A42 2.09325 0.00000 0.00050 -0.00011 0.00039 2.09364 A43 2.09797 0.00004 0.00002 0.00007 0.00009 2.09806 A44 2.08374 0.00007 -0.00048 0.00031 -0.00017 2.08357 A45 2.10131 -0.00011 0.00045 -0.00037 0.00008 2.10139 A46 2.09717 0.00001 -0.00005 0.00010 0.00005 2.09722 A47 2.09002 -0.00002 0.00003 0.00001 0.00004 2.09005 A48 2.09600 0.00001 0.00002 -0.00011 -0.00008 2.09591 A49 2.09498 0.00001 -0.00009 -0.00003 -0.00013 2.09485 A50 2.08915 -0.00004 0.00018 -0.00014 0.00004 2.08919 A51 2.09896 0.00003 -0.00008 0.00017 0.00009 2.09905 A52 2.09414 -0.00004 -0.00002 0.00001 -0.00001 2.09413 A53 2.09419 0.00001 -0.00002 -0.00011 -0.00013 2.09407 A54 2.09484 0.00004 0.00004 0.00010 0.00014 2.09498 A55 2.10092 0.00000 0.00047 -0.00032 0.00015 2.10106 A56 2.09832 0.00001 -0.00026 0.00015 -0.00011 2.09821 A57 2.08047 -0.00001 -0.00005 0.00012 0.00007 2.08054 A58 2.10189 -0.00001 0.00004 -0.00007 -0.00004 2.10185 A59 2.10343 0.00002 0.00003 -0.00002 0.00001 2.10343 A60 2.07783 -0.00002 -0.00006 0.00009 0.00003 2.07786 A61 2.09655 0.00005 0.00001 -0.00007 -0.00006 2.09649 A62 2.09776 -0.00005 0.00001 -0.00018 -0.00016 2.09759 A63 2.08870 0.00001 -0.00000 0.00024 0.00024 2.08894 A64 2.09529 0.00002 0.00001 -0.00002 -0.00001 2.09528 A65 2.08925 -0.00003 -0.00007 0.00005 -0.00002 2.08923 A66 2.09864 0.00001 0.00006 -0.00003 0.00003 2.09867 A67 2.10146 -0.00002 -0.00001 -0.00000 -0.00001 2.10145 A68 2.08150 0.00002 0.00006 0.00001 0.00007 2.08157 A69 2.10007 0.00000 -0.00005 -0.00001 -0.00005 2.10001 A70 2.09054 -0.00002 0.00000 0.00003 0.00004 2.09057 A71 2.09553 0.00000 0.00003 -0.00004 -0.00000 2.09552 A72 2.09709 0.00001 -0.00003 0.00000 -0.00003 2.09706 A73 2.07726 -0.00006 0.00145 0.00125 0.00270 2.07997 A74 2.11772 -0.00001 -0.00113 -0.00151 -0.00263 2.11509 A75 2.08086 0.00008 0.00012 0.00004 0.00016 2.08102 A76 2.10282 -0.00005 -0.00024 -0.00006 -0.00030 2.10252 A77 2.10022 -0.00005 0.00006 0.00039 0.00045 2.10068 A78 2.07994 0.00010 0.00021 -0.00034 -0.00013 2.07981 A79 2.09644 -0.00003 0.00006 -0.00002 0.00003 2.09647 A80 2.09141 -0.00005 -0.00055 0.00016 -0.00038 2.09102 A81 2.09524 0.00007 0.00049 -0.00013 0.00036 2.09560 A82 2.09442 -0.00001 0.00007 0.00010 0.00016 2.09458 A83 2.09036 0.00001 0.00017 -0.00026 -0.00009 2.09027 A84 2.09840 -0.00000 -0.00024 0.00016 -0.00008 2.09832 A85 2.10130 -0.00002 -0.00017 0.00000 -0.00017 2.10113 A86 2.08598 0.00001 0.00010 -0.00002 0.00008 2.08605 A87 2.09586 0.00001 0.00007 0.00003 0.00010 2.09596 A88 2.09023 0.00003 0.00015 -0.00005 0.00010 2.09033 A89 2.09591 -0.00002 -0.00013 0.00005 -0.00009 2.09582 A90 2.09700 -0.00001 -0.00001 0.00000 -0.00001 2.09699 A91 2.11116 -0.00003 0.00132 -0.00038 0.00094 2.11210 A92 2.08588 0.00015 -0.00073 0.00025 -0.00047 2.08540 A93 2.08571 -0.00013 -0.00064 0.00018 -0.00046 2.08526 A94 2.09977 0.00006 0.00022 -0.00011 0.00011 2.09988 A95 2.09441 0.00002 -0.00002 0.00016 0.00014 2.09455 A96 2.08884 -0.00008 -0.00020 -0.00007 -0.00027 2.08858 A97 2.09489 0.00008 0.00064 -0.00019 0.00045 2.09534 A98 2.08350 -0.00005 -0.00037 0.00003 -0.00034 2.08317 A99 2.10416 -0.00003 -0.00020 0.00012 -0.00007 2.10409 A100 2.09290 0.00003 0.00023 -0.00005 0.00018 2.09309 A101 2.09285 -0.00003 -0.00025 0.00011 -0.00014 2.09271 A102 2.09743 0.00001 0.00001 -0.00006 -0.00004 2.09739 A103 2.09807 0.00003 -0.00018 0.00011 -0.00007 2.09800 A104 2.08751 -0.00004 0.00002 0.00007 0.00009 2.08760 A105 2.09753 0.00001 0.00016 -0.00018 -0.00001 2.09751 A106 2.09496 -0.00007 -0.00028 0.00006 -0.00022 2.09474 A107 2.09272 0.00003 0.00019 0.00004 0.00023 2.09295 A108 2.09549 0.00004 0.00008 -0.00010 -0.00002 2.09548 A109 2.14920 -0.00048 0.00069 -0.00220 -0.00152 2.14768 A110 2.05951 0.00053 -0.00034 0.00231 0.00197 2.06148 A111 2.07444 -0.00005 -0.00036 -0.00010 -0.00046 2.07398 A112 2.10373 0.00006 0.00028 0.00013 0.00041 2.10414 A113 2.09925 -0.00004 0.00015 0.00006 0.00021 2.09946 A114 2.08012 -0.00002 -0.00043 -0.00019 -0.00063 2.07949 A115 2.10683 -0.00005 0.00017 -0.00013 0.00004 2.10687 A116 2.09390 0.00016 0.00000 0.00047 0.00047 2.09437 A117 2.08238 -0.00011 -0.00017 -0.00034 -0.00051 2.08187 A118 2.09901 -0.00001 -0.00007 -0.00003 -0.00010 2.09891 A119 2.08852 0.00000 -0.00001 0.00006 0.00004 2.08857 A120 2.09565 0.00001 0.00008 -0.00003 0.00005 2.09571 A121 2.09760 0.00003 0.00003 0.00010 0.00013 2.09773 A122 2.08974 -0.00002 -0.00004 -0.00009 -0.00013 2.08961 A123 2.09581 -0.00001 0.00001 -0.00001 -0.00000 2.09581 A124 2.08458 0.00002 -0.00007 0.00001 -0.00006 2.08452 A125 2.09915 0.00000 0.00005 -0.00005 -0.00000 2.09914 A126 2.09944 -0.00002 0.00002 0.00003 0.00006 2.09949 D1 1.62063 0.00003 -0.00683 0.00398 -0.00278 1.61785 D2 -2.68318 0.00002 -0.00726 0.00378 -0.00343 -2.68662 D3 -0.50408 -0.00001 -0.00634 0.00311 -0.00299 -0.50707 D4 -0.46281 -0.00004 -0.01299 0.00456 -0.00836 -0.47116 D5 1.51657 -0.00004 -0.01342 0.00435 -0.00902 1.50755 D6 -2.58752 -0.00008 -0.01250 0.00369 -0.00857 -2.59609 D7 -2.37779 -0.00003 -0.01045 0.00318 -0.00717 -2.38497 D8 -0.39842 -0.00003 -0.01087 0.00297 -0.00783 -0.40625 D9 1.78068 -0.00007 -0.00995 0.00230 -0.00738 1.77330 D10 -0.14607 0.00010 0.01948 -0.00547 0.01368 -0.13239 D11 2.97721 0.00005 0.00809 0.00017 0.00943 2.98665 D12 -2.35903 -0.00007 -0.06371 -0.01935 -0.08286 -2.44189 D13 1.85377 0.00012 0.02096 -0.00534 0.01508 1.86885 D14 -1.30613 0.00008 0.00957 0.00030 0.01083 -1.29529 D15 -0.35918 -0.00005 -0.06223 -0.01922 -0.08146 -0.44064 D16 -2.31066 0.00010 0.02157 -0.00532 0.01574 -2.29492 D17 0.81262 0.00006 0.01018 0.00031 0.01149 0.82412 D18 1.75957 -0.00007 -0.06162 -0.01921 -0.08080 1.67877 D19 -1.33737 0.00005 -0.00115 -0.00049 -0.00183 -1.33920 D20 1.73318 0.00005 -0.00136 -0.00113 -0.00268 1.73049 D21 2.78215 -0.00000 -0.00307 -0.00078 -0.00373 2.77841 D22 -0.43048 -0.00000 -0.00328 -0.00142 -0.00459 -0.43507 D23 0.54610 0.00006 -0.00212 0.00029 -0.00175 0.54435 D24 -2.66653 0.00007 -0.00233 -0.00036 -0.00261 -2.66914 D25 -0.58903 -0.00004 0.00555 -0.00305 0.00252 -0.58650 D26 2.64282 -0.00002 0.00351 -0.00243 0.00110 2.64392 D27 1.68509 -0.00002 0.00391 -0.00300 0.00082 1.68591 D28 -1.36625 -0.00001 0.00187 -0.00238 -0.00060 -1.36685 D29 -2.44333 -0.00001 0.00870 -0.00393 0.00485 -2.43849 D30 0.78851 0.00000 0.00666 -0.00331 0.00342 0.79193 D31 -2.79321 -0.00000 -0.00469 -0.00076 -0.00550 -2.79872 D32 -0.76711 -0.00002 -0.00486 -0.00085 -0.00577 -0.77288 D33 1.39620 -0.00006 -0.00453 -0.00100 -0.00554 1.39066 D34 1.39856 -0.00004 -0.00409 -0.00186 -0.00593 1.39262 D35 -2.85853 -0.00006 -0.00426 -0.00194 -0.00620 -2.86473 D36 -0.69522 -0.00010 -0.00394 -0.00210 -0.00597 -0.70119 D37 -0.64921 -0.00002 -0.00400 -0.00149 -0.00544 -0.65464 D38 1.37689 -0.00003 -0.00417 -0.00158 -0.00570 1.37119 D39 -2.74298 -0.00007 -0.00384 -0.00173 -0.00547 -2.74845 D40 2.82591 0.00002 -0.00789 0.00468 -0.00326 2.82265 D41 0.77311 -0.00001 -0.00885 0.00488 -0.00401 0.76910 D42 -1.34771 0.00003 -0.00771 0.00382 -0.00398 -1.35169 D43 0.73467 0.00000 -0.00736 0.00418 -0.00318 0.73149 D44 -1.31814 -0.00003 -0.00832 0.00437 -0.00393 -1.32207 D45 2.84423 0.00001 -0.00718 0.00332 -0.00390 2.84033 D46 -1.28647 -0.00002 -0.00675 0.00454 -0.00221 -1.28867 D47 2.94391 -0.00005 -0.00771 0.00473 -0.00296 2.94096 D48 0.82310 -0.00001 -0.00657 0.00368 -0.00293 0.82017 D49 0.47796 0.00001 0.02740 -0.00813 0.01927 0.49724 D50 2.61677 0.00001 0.04945 -0.01517 0.03439 2.65115 D51 -1.74333 -0.00017 0.04698 -0.01488 0.03215 -1.71118 D52 2.61356 0.00001 0.02719 -0.00923 0.01793 2.63149 D53 -1.53082 0.00002 0.04925 -0.01627 0.03304 -1.49778 D54 0.39227 -0.00016 0.04677 -0.01598 0.03081 0.42308 D55 -1.65324 0.00002 0.02841 -0.00921 0.01915 -1.63409 D56 0.48556 0.00003 0.05047 -0.01625 0.03426 0.51983 D57 2.40865 -0.00015 0.04799 -0.01596 0.03203 2.44068 D58 0.15490 -0.00012 -0.02977 0.00788 -0.02171 0.13319 D59 -2.53508 -0.00007 0.12192 -0.09401 0.02808 -2.50700 D60 -3.10850 -0.00021 -0.01333 0.00898 -0.00401 -3.11251 D61 -1.91490 -0.00023 -0.04359 0.01121 -0.03230 -1.94720 D62 1.67831 -0.00018 0.10810 -0.09068 0.01749 1.69580 D63 1.10489 -0.00032 -0.02715 0.01230 -0.01460 1.09029 D64 2.25546 -0.00006 -0.04528 0.01388 -0.03143 2.22404 D65 -0.43452 -0.00001 0.10642 -0.08801 0.01837 -0.41615 D66 -1.00793 -0.00015 -0.02883 0.01497 -0.01373 -1.02166 D67 -0.93653 0.00002 0.00753 0.00468 0.01229 -0.92425 D68 2.33601 0.00001 0.00356 0.00659 0.01023 2.34624 D69 1.27290 0.00001 0.01749 0.00228 0.01969 1.29260 D70 -1.73774 -0.00000 0.01352 0.00419 0.01764 -1.72010 D71 -2.80418 0.00007 0.01101 0.00290 0.01390 -2.79028 D72 0.46837 0.00006 0.00704 0.00481 0.01184 0.48021 D73 -0.97691 -0.00007 -0.00880 -0.00219 -0.01118 -0.98809 D74 2.13296 -0.00006 -0.01055 -0.00018 -0.01093 2.12203 D75 3.06647 -0.00009 0.00208 -0.00660 -0.00438 3.06209 D76 -0.10685 -0.00007 0.00033 -0.00459 -0.00413 -0.11098 D77 0.90938 0.00001 -0.01023 -0.00071 -0.01088 0.89850 D78 -2.26394 0.00002 -0.01199 0.00130 -0.01063 -2.27456 D79 1.43933 -0.00006 -0.00467 -0.00067 -0.00520 1.43413 D80 -1.69291 -0.00004 -0.00326 -0.00113 -0.00424 -1.69715 D81 -2.15208 -0.00010 -0.15524 0.10067 -0.05457 -2.20665 D82 0.99887 -0.00008 -0.15382 0.10021 -0.05361 0.94526 D83 -1.57884 0.00004 -0.02005 -0.00223 -0.02242 -1.60126 D84 1.57211 0.00006 -0.01863 -0.00268 -0.02146 1.55064 D85 3.07438 -0.00001 -0.00027 -0.00049 -0.00076 3.07361 D86 -0.08356 -0.00001 0.00038 -0.00035 0.00003 -0.08354 D87 0.00483 -0.00002 -0.00007 0.00018 0.00011 0.00494 D88 3.13008 -0.00001 0.00058 0.00032 0.00090 3.13098 D89 -3.07049 0.00001 -0.00001 0.00060 0.00059 -3.06990 D90 0.09010 0.00002 0.00073 -0.00000 0.00073 0.09083 D91 0.00211 0.00001 -0.00025 0.00000 -0.00025 0.00186 D92 -3.12049 0.00002 0.00049 -0.00060 -0.00011 -3.12060 D93 -0.00687 0.00001 0.00019 -0.00021 -0.00002 -0.00690 D94 3.13219 0.00001 0.00049 0.00008 0.00056 3.13275 D95 -3.13212 0.00000 -0.00045 -0.00036 -0.00081 -3.13293 D96 0.00694 0.00001 -0.00016 -0.00007 -0.00022 0.00672 D97 -0.00702 0.00000 0.00046 -0.00016 0.00030 -0.00672 D98 -3.13374 -0.00000 0.00034 -0.00023 0.00011 -3.13364 D99 3.11539 -0.00000 -0.00031 0.00046 0.00015 3.11554 D100 -0.01134 -0.00001 -0.00043 0.00039 -0.00004 -0.01138 D101 0.00196 0.00001 0.00001 0.00006 0.00007 0.00203 D102 3.13720 0.00001 0.00025 -0.00006 0.00019 3.13738 D103 -3.13710 0.00000 -0.00029 -0.00023 -0.00052 -3.13761 D104 -0.00186 -0.00000 -0.00005 -0.00035 -0.00040 -0.00226 D105 0.00499 -0.00001 -0.00034 0.00013 -0.00021 0.00478 D106 -3.13025 -0.00001 -0.00057 0.00025 -0.00032 -3.13057 D107 3.13163 -0.00001 -0.00021 0.00020 -0.00001 3.13162 D108 -0.00361 -0.00001 -0.00045 0.00032 -0.00013 -0.00373 D109 -3.06637 0.00001 -0.00162 0.00005 -0.00157 -3.06794 D110 0.06513 -0.00001 -0.00102 -0.00031 -0.00133 0.06380 D111 -0.01411 -0.00001 0.00039 -0.00056 -0.00017 -0.01428 D112 3.11739 -0.00002 0.00099 -0.00092 0.00007 3.11746 D113 3.07300 -0.00001 0.00202 -0.00010 0.00192 3.07492 D114 -0.04815 0.00000 0.00087 0.00006 0.00093 -0.04722 D115 0.02061 0.00000 -0.00002 0.00053 0.00051 0.02112 D116 -3.10055 0.00002 -0.00117 0.00069 -0.00048 -3.10102 D117 0.00022 0.00000 -0.00039 0.00011 -0.00028 -0.00006 D118 3.14126 0.00000 0.00002 0.00011 0.00012 3.14139 D119 -3.13142 0.00002 -0.00098 0.00046 -0.00052 -3.13193 D120 0.00962 0.00002 -0.00057 0.00046 -0.00011 0.00951 D121 -0.01333 0.00001 -0.00035 -0.00005 -0.00040 -0.01373 D122 -3.13590 0.00001 -0.00076 0.00016 -0.00059 -3.13649 D123 3.10793 -0.00001 0.00079 -0.00021 0.00058 3.10851 D124 -0.01463 -0.00001 0.00039 -0.00000 0.00039 -0.01425 D125 0.00728 0.00001 0.00001 0.00038 0.00039 0.00767 D126 3.14061 0.00000 0.00026 0.00025 0.00051 3.14112 D127 -3.13376 0.00001 -0.00040 0.00038 -0.00001 -3.13378 D128 -0.00043 0.00000 -0.00015 0.00026 0.00010 -0.00033 D129 -0.00072 -0.00001 0.00036 -0.00041 -0.00005 -0.00078 D130 -3.13404 -0.00001 0.00011 -0.00028 -0.00017 -3.13421 D131 3.12164 -0.00001 0.00077 -0.00062 0.00014 3.12178 D132 -0.01168 -0.00000 0.00052 -0.00050 0.00002 -0.01166 D133 -3.03901 -0.00000 -0.00534 0.00250 -0.00283 -3.04185 D134 0.08115 -0.00001 -0.00405 0.00229 -0.00176 0.07939 D135 -0.02557 -0.00000 -0.00155 0.00052 -0.00103 -0.02660 D136 3.09460 -0.00001 -0.00026 0.00030 0.00004 3.09463 D137 3.03600 -0.00001 0.00523 -0.00233 0.00290 3.03890 D138 -0.09081 0.00001 0.00537 -0.00310 0.00227 -0.08854 D139 0.02562 -0.00000 0.00116 -0.00050 0.00065 0.02628 D140 -3.10119 0.00002 0.00130 -0.00127 0.00003 -3.10116 D141 0.00929 0.00001 0.00095 -0.00021 0.00074 0.01003 D142 -3.13751 -0.00001 0.00055 0.00002 0.00058 -3.13693 D143 -3.11112 0.00002 -0.00032 -0.00001 -0.00032 -3.11145 D144 0.02526 0.00000 -0.00072 0.00023 -0.00049 0.02477 D145 -0.00954 0.00000 -0.00017 0.00019 0.00002 -0.00952 D146 -3.14092 0.00001 -0.00012 -0.00022 -0.00034 -3.14126 D147 3.11723 -0.00002 -0.00032 0.00096 0.00064 3.11788 D148 -0.01414 -0.00002 -0.00027 0.00055 0.00028 -0.01386 D149 0.00709 -0.00002 0.00005 -0.00011 -0.00006 0.00703 D150 3.13823 -0.00001 -0.00011 0.00004 -0.00007 3.13815 D151 -3.12927 0.00000 0.00045 -0.00035 0.00010 -3.12916 D152 0.00187 0.00001 0.00029 -0.00020 0.00009 0.00196 D153 -0.00697 0.00001 -0.00044 0.00012 -0.00032 -0.00729 D154 -3.13810 0.00000 -0.00028 -0.00002 -0.00030 -3.13841 D155 3.12434 0.00000 -0.00049 0.00054 0.00005 3.12439 D156 -0.00679 -0.00000 -0.00033 0.00039 0.00006 -0.00673 D157 3.10660 0.00001 -0.00162 0.00086 -0.00075 3.10585 D158 -0.05389 -0.00001 -0.00201 0.00025 -0.00176 -0.05564 D159 -0.00327 -0.00001 0.00014 -0.00114 -0.00100 -0.00427 D160 3.11943 -0.00002 -0.00025 -0.00175 -0.00201 3.11742 D161 -3.10003 0.00000 0.00171 -0.00093 0.00079 -3.09924 D162 0.07939 0.00001 -0.00063 0.00020 -0.00043 0.07896 D163 0.01031 0.00002 0.00002 0.00104 0.00106 0.01137 D164 -3.09346 0.00003 -0.00232 0.00216 -0.00016 -3.09362 D165 -0.00506 -0.00000 -0.00019 0.00044 0.00024 -0.00482 D166 3.13332 -0.00001 -0.00028 0.00022 -0.00006 3.13327 D167 -3.12782 0.00001 0.00020 0.00104 0.00124 -3.12658 D168 0.01056 0.00000 0.00011 0.00083 0.00094 0.01150 D169 -0.00904 -0.00001 -0.00013 -0.00024 -0.00036 -0.00941 D170 -3.13754 -0.00001 -0.00044 0.00023 -0.00020 -3.13774 D171 3.09426 -0.00002 0.00224 -0.00137 0.00087 3.09513 D172 -0.03423 -0.00002 0.00193 -0.00090 0.00102 -0.03321 D173 0.00638 0.00001 0.00009 0.00037 0.00047 0.00685 D174 3.14144 0.00000 -0.00009 -0.00015 -0.00025 3.14120 D175 -3.13199 0.00002 0.00018 0.00059 0.00077 -3.13122 D176 0.00307 0.00001 -0.00001 0.00006 0.00005 0.00312 D177 0.00067 -0.00001 0.00007 -0.00048 -0.00041 0.00026 D178 -3.13438 0.00000 0.00025 0.00005 0.00030 -3.13408 D179 3.12909 -0.00001 0.00038 -0.00095 -0.00057 3.12852 D180 -0.00596 0.00000 0.00056 -0.00042 0.00015 -0.00582 D181 -3.11431 0.00004 0.00231 0.00073 0.00303 -3.11127 D182 0.01253 0.00003 0.00259 0.00015 0.00274 0.01527 D183 0.01786 0.00002 0.00088 0.00120 0.00208 0.01993 D184 -3.13849 0.00002 0.00116 0.00062 0.00178 -3.13670 D185 3.12175 -0.00004 -0.00241 -0.00056 -0.00298 3.11878 D186 -0.00618 -0.00005 -0.00281 -0.00020 -0.00301 -0.00919 D187 -0.01090 -0.00002 -0.00106 -0.00098 -0.00205 -0.01295 D188 -3.13884 -0.00002 -0.00146 -0.00062 -0.00208 -3.14092 D189 -0.00831 -0.00001 -0.00007 -0.00048 -0.00054 -0.00886 D190 3.13383 0.00000 -0.00001 -0.00067 -0.00069 3.13314 D191 -3.13532 -0.00000 -0.00035 0.00009 -0.00026 -3.13557 D192 0.00683 0.00001 -0.00029 -0.00011 -0.00040 0.00643 D193 -0.00570 0.00001 0.00044 0.00004 0.00049 -0.00522 D194 -3.13835 0.00001 0.00032 0.00020 0.00052 -3.13783 D195 3.12233 0.00002 0.00083 -0.00031 0.00052 3.12285 D196 -0.01032 0.00001 0.00071 -0.00015 0.00056 -0.00976 D197 -0.00844 -0.00000 -0.00057 -0.00048 -0.00105 -0.00949 D198 3.14048 -0.00001 -0.00048 0.00013 -0.00035 3.14013 D199 3.13260 -0.00001 -0.00063 -0.00028 -0.00091 3.13169 D200 -0.00166 -0.00002 -0.00053 0.00032 -0.00021 -0.00187 D201 0.01538 0.00000 0.00039 0.00069 0.00108 0.01646 D202 -3.13354 0.00001 0.00029 0.00009 0.00038 -3.13316 D203 -3.13519 0.00000 0.00051 0.00054 0.00105 -3.13415 D204 -0.00093 0.00001 0.00042 -0.00007 0.00035 -0.00058 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.251136 0.001800 NO RMS Displacement 0.050979 0.001200 NO Predicted change in Energy=-1.961099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487773 -0.211322 -1.131729 2 6 0 -0.824598 -0.419019 -2.863431 3 1 0 -0.632258 -1.489786 -2.984398 4 1 0 -1.637181 -0.169823 -3.552111 5 6 0 0.449636 0.371255 -3.202503 6 1 0 0.524450 0.446041 -4.293474 7 1 0 0.382008 1.400390 -2.828460 8 6 0 1.728274 -0.296728 -2.673448 9 1 0 2.606211 0.096628 -3.192442 10 1 0 1.694184 -1.371880 -2.873836 11 15 0 1.983423 -0.037251 -0.842864 12 46 0 0.037941 0.259099 0.496950 13 6 0 -2.241737 -1.851209 -0.841235 14 6 0 -3.473027 -2.218384 -1.399397 15 6 0 -1.509693 -2.792153 -0.101907 16 6 0 -3.967444 -3.509442 -1.214384 17 1 0 -4.049640 -1.493105 -1.964211 18 6 0 -2.003487 -4.083990 0.073902 19 1 0 -0.563951 -2.498957 0.346705 20 6 0 -3.233921 -4.442942 -0.479639 21 1 0 -4.926310 -3.785720 -1.642499 22 1 0 -1.433610 -4.803426 0.653865 23 1 0 -3.623422 -5.446019 -0.334118 24 6 0 -2.880508 0.951160 -1.338409 25 6 0 -2.824442 1.959295 -2.311564 26 6 0 -3.970475 0.911702 -0.455297 27 6 0 -3.847786 2.901488 -2.412281 28 1 0 -1.980577 2.023243 -2.990735 29 6 0 -4.993805 1.850239 -0.565615 30 1 0 -4.011278 0.162626 0.326630 31 6 0 -4.936927 2.845765 -1.542075 32 1 0 -3.792300 3.677166 -3.170030 33 1 0 -5.827834 1.809782 0.127702 34 1 0 -5.733552 3.579454 -1.620001 35 6 0 2.935831 -1.508307 -0.330495 36 6 0 2.447570 -2.784377 -0.649497 37 6 0 4.056359 -1.393076 0.501685 38 6 0 3.087737 -3.925671 -0.170995 39 1 0 1.553821 -2.894221 -1.257675 40 6 0 4.694317 -2.537777 0.978970 41 1 0 4.418506 -0.411971 0.784488 42 6 0 4.216512 -3.804303 0.641915 43 1 0 2.702564 -4.907878 -0.428552 44 1 0 5.562018 -2.437175 1.623740 45 1 0 4.714380 -4.692854 1.018052 46 6 0 3.159381 1.362222 -0.820106 47 6 0 4.391376 1.282843 -1.488749 48 6 0 2.810271 2.544938 -0.157206 49 6 0 5.258002 2.373157 -1.497560 50 1 0 4.680874 0.361849 -1.986847 51 6 0 3.677517 3.638606 -0.175258 52 1 0 1.879148 2.589102 0.395926 53 6 0 4.898744 3.554641 -0.843117 54 1 0 6.212603 2.301818 -2.010242 55 1 0 3.401186 4.550924 0.344182 56 1 0 5.574733 4.404582 -0.849756 57 6 0 -1.582576 0.576166 1.699590 58 6 0 -2.272367 -0.458754 2.338242 59 6 0 -2.024055 1.892186 1.877943 60 6 0 -3.398686 -0.185325 3.122251 61 1 0 -1.947902 -1.487146 2.220039 62 6 0 -3.142879 2.168488 2.666635 63 1 0 -1.502537 2.710896 1.390067 64 6 0 -3.840782 1.128655 3.284203 65 1 0 -3.928834 -1.002122 3.605986 66 1 0 -3.473868 3.196385 2.791389 67 1 0 -4.716061 1.341063 3.891770 68 35 0 1.532583 0.555487 2.494601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142162 0.0701103 0.0637027 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.0520197041 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5591.8301768983 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25035 LenP2D= 76342. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.006888 -0.000285 -0.001294 Ang= -0.80 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36239816 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25035 LenP2D= 76342. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000133376 -0.000073895 -0.000074610 2 6 -0.000075281 0.000023919 0.000036471 3 1 -0.000006430 -0.000018520 -0.000014931 4 1 -0.000024542 0.000035754 -0.000000105 5 6 -0.000081313 -0.000055270 0.000032486 6 1 0.000012120 -0.000017337 0.000008611 7 1 0.000027048 -0.000023725 -0.000005947 8 6 0.000156520 0.000046700 -0.000014555 9 1 -0.000032065 0.000004532 0.000001150 10 1 0.000014067 0.000021812 -0.000046349 11 15 0.000008079 -0.000030703 0.000121066 12 46 0.000059187 0.000350612 -0.000011898 13 6 0.000041353 0.000066363 0.000003447 14 6 -0.000097859 0.000013443 -0.000016832 15 6 -0.000035928 0.000038511 0.000056120 16 6 -0.000013967 -0.000047396 0.000022701 17 1 0.000028192 0.000006921 -0.000032335 18 6 -0.000002522 0.000005323 0.000008154 19 1 -0.000024235 -0.000062111 0.000040853 20 6 0.000015057 -0.000014609 -0.000002143 21 1 0.000010296 0.000007564 -0.000000742 22 1 0.000003168 -0.000000712 -0.000003288 23 1 -0.000009962 0.000010221 0.000006890 24 6 -0.000005549 0.000044580 0.000050457 25 6 0.000036396 -0.000058347 -0.000013083 26 6 0.000010436 0.000005711 0.000031442 27 6 0.000018304 -0.000014700 -0.000019531 28 1 -0.000037889 0.000030994 0.000013458 29 6 -0.000030365 -0.000067430 -0.000025736 30 1 0.000000036 0.000020800 0.000016026 31 6 0.000004176 0.000036727 0.000004801 32 1 -0.000007732 -0.000000803 0.000002397 33 1 0.000001044 -0.000003575 -0.000003319 34 1 -0.000004947 -0.000007063 0.000001417 35 6 -0.000247161 0.000043220 -0.000289772 36 6 0.000069062 -0.000166715 0.000130607 37 6 -0.000022411 -0.000007175 0.000079591 38 6 0.000030024 0.000057071 0.000014491 39 1 0.000021992 0.000090107 -0.000067795 40 6 0.000011363 -0.000017978 0.000034573 41 1 0.000055818 0.000004569 -0.000016265 42 6 -0.000016347 0.000011561 -0.000042691 43 1 -0.000018357 -0.000012460 -0.000005801 44 1 0.000000783 0.000000597 0.000003391 45 1 0.000000086 0.000008252 0.000008641 46 6 -0.000114795 -0.000045655 0.000132277 47 6 0.000065815 -0.000002867 -0.000038010 48 6 0.000078033 0.000106829 -0.000006761 49 6 0.000013538 -0.000002074 -0.000003912 50 1 0.000016681 0.000013362 0.000032305 51 6 -0.000002543 -0.000003891 -0.000027711 52 1 -0.000131088 0.000001069 -0.000003307 53 6 -0.000022896 0.000004226 -0.000027697 54 1 -0.000008914 -0.000009233 0.000009563 55 1 0.000032695 -0.000000479 0.000001534 56 1 -0.000004129 0.000006967 0.000017687 57 6 -0.000026668 -0.000247615 -0.000190908 58 6 -0.000016243 0.000030598 0.000038098 59 6 0.000080662 -0.000026213 -0.000006580 60 6 0.000056779 0.000015548 0.000003650 61 1 0.000009140 0.000009266 0.000017398 62 6 -0.000012581 0.000003046 0.000072405 63 1 0.000003406 -0.000029031 -0.000015665 64 6 -0.000019862 -0.000059801 -0.000054263 65 1 -0.000025724 0.000002141 -0.000003808 66 1 0.000001125 0.000007838 -0.000006566 67 1 0.000003869 0.000015584 0.000013076 68 35 0.000050579 -0.000074956 0.000025680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350612 RMS 0.000059594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291132 RMS 0.000048257 Search for a local minimum. Step number 89 out of a maximum of 408 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 71 73 74 79 81 82 83 84 85 86 87 88 89 DE= -3.32D-05 DEPred=-1.96D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 2.6186D-01 6.2279D-01 Trust test= 1.69D+00 RLast= 2.08D-01 DXMaxT set to 2.62D-01 ITU= 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 ITU= -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00067 0.00191 0.00243 0.00410 Eigenvalues --- 0.00584 0.00754 0.00904 0.01145 0.01309 Eigenvalues --- 0.01498 0.01602 0.01645 0.01751 0.01844 Eigenvalues --- 0.01962 0.01996 0.02031 0.02035 0.02070 Eigenvalues --- 0.02072 0.02083 0.02097 0.02105 0.02110 Eigenvalues --- 0.02114 0.02115 0.02123 0.02126 0.02134 Eigenvalues --- 0.02134 0.02136 0.02138 0.02143 0.02144 Eigenvalues --- 0.02147 0.02149 0.02150 0.02153 0.02158 Eigenvalues --- 0.02162 0.02172 0.02174 0.02183 0.02188 Eigenvalues --- 0.02189 0.02206 0.02227 0.02249 0.02273 Eigenvalues --- 0.02307 0.02431 0.02469 0.02536 0.02560 Eigenvalues --- 0.02917 0.03245 0.03699 0.04015 0.04408 Eigenvalues --- 0.04636 0.04843 0.05072 0.05734 0.06164 Eigenvalues --- 0.07061 0.07471 0.08149 0.08326 0.08604 Eigenvalues --- 0.08922 0.09311 0.09557 0.10299 0.11090 Eigenvalues --- 0.12390 0.13315 0.14289 0.14521 0.15118 Eigenvalues --- 0.15692 0.15816 0.15882 0.15941 0.15976 Eigenvalues --- 0.15984 0.15990 0.15992 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16014 Eigenvalues --- 0.16019 0.16046 0.16093 0.16098 0.16134 Eigenvalues --- 0.16196 0.16251 0.16391 0.16622 0.16903 Eigenvalues --- 0.17195 0.17626 0.19979 0.20211 0.21360 Eigenvalues --- 0.21805 0.21924 0.21976 0.21992 0.22023 Eigenvalues --- 0.22034 0.22059 0.22068 0.22088 0.22110 Eigenvalues --- 0.22580 0.22634 0.23064 0.23256 0.23525 Eigenvalues --- 0.23593 0.23730 0.24158 0.24791 0.25095 Eigenvalues --- 0.26162 0.27217 0.28226 0.29555 0.29902 Eigenvalues --- 0.33627 0.34052 0.34187 0.34232 0.34325 Eigenvalues --- 0.34420 0.34553 0.34774 0.35004 0.35042 Eigenvalues --- 0.35074 0.35097 0.35121 0.35147 0.35189 Eigenvalues --- 0.35239 0.35265 0.35268 0.35268 0.35284 Eigenvalues --- 0.35322 0.35457 0.35474 0.35491 0.35509 Eigenvalues --- 0.35644 0.35916 0.36011 0.36171 0.36474 Eigenvalues --- 0.37005 0.39997 0.41040 0.41428 0.41577 Eigenvalues --- 0.41868 0.41898 0.42101 0.42266 0.42462 Eigenvalues --- 0.42603 0.43564 0.44196 0.44974 0.45217 Eigenvalues --- 0.45394 0.45564 0.45612 0.45764 0.45803 Eigenvalues --- 0.46063 0.46136 0.46255 0.46300 0.46358 Eigenvalues --- 0.46411 0.46527 0.46731 0.46787 0.46954 Eigenvalues --- 0.48963 0.51736 1.35700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.37040059D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79152 0.20914 1.61289 -2.00000 0.60022 RFO-DIIS coefs: -0.22905 0.12969 -0.11441 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01739217 RMS(Int)= 0.00014907 Iteration 2 RMS(Cart)= 0.00086054 RMS(Int)= 0.00004193 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52612 0.00003 -0.00042 0.00034 -0.00008 3.52603 R2 4.30994 0.00007 -0.00025 0.00054 0.00032 4.31026 R3 3.45467 -0.00003 0.00030 -0.00023 0.00007 3.45475 R4 3.45039 -0.00004 -0.00024 0.00003 -0.00021 3.45017 R5 2.06851 0.00001 0.00003 0.00000 0.00004 2.06855 R6 2.06722 0.00000 0.00004 -0.00005 -0.00001 2.06721 R7 2.90500 -0.00011 0.00021 -0.00024 -0.00004 2.90497 R8 2.07130 -0.00001 0.00000 0.00000 0.00001 2.07131 R9 2.07319 -0.00001 -0.00021 0.00021 -0.00000 2.07319 R10 2.90368 -0.00017 0.00028 -0.00037 -0.00014 2.90353 R11 2.06565 0.00003 -0.00003 0.00001 -0.00002 2.06564 R12 2.06773 -0.00005 0.00001 -0.00000 0.00000 2.06774 R13 3.52699 -0.00002 0.00068 0.00001 0.00067 3.52767 R14 4.49891 0.00018 -0.00040 0.00101 0.00064 4.49955 R15 3.45030 0.00001 -0.00019 0.00006 -0.00013 3.45016 R16 3.45459 0.00004 -0.00014 0.00004 -0.00010 3.45450 R17 3.86029 0.00018 -0.00018 0.00010 -0.00008 3.86021 R18 4.74784 -0.00002 0.00126 -0.00073 0.00053 4.74837 R19 2.64726 -0.00006 0.00032 -0.00027 0.00005 2.64731 R20 2.65092 0.00007 0.00012 -0.00001 0.00011 2.65103 R21 2.63582 0.00004 -0.00000 0.00007 0.00007 2.63589 R22 2.05062 0.00002 0.00005 -0.00002 0.00003 2.05065 R23 2.63452 0.00001 -0.00007 0.00000 -0.00007 2.63445 R24 2.05420 0.00001 -0.00002 -0.00009 -0.00011 2.05409 R25 2.63840 -0.00002 0.00005 -0.00005 -0.00001 2.63840 R26 2.05193 0.00001 0.00000 -0.00000 -0.00000 2.05193 R27 2.63833 -0.00001 -0.00009 0.00008 -0.00001 2.63832 R28 2.05164 -0.00000 -0.00001 0.00001 0.00000 2.05164 R29 2.05194 -0.00001 0.00001 -0.00001 0.00000 2.05194 R30 2.65001 -0.00003 0.00004 0.00000 0.00004 2.65004 R31 2.65200 -0.00003 -0.00006 0.00010 0.00004 2.65204 R32 2.63554 -0.00000 -0.00001 0.00000 -0.00001 2.63553 R33 2.05057 0.00005 0.00000 0.00002 0.00003 2.05059 R34 2.63224 -0.00003 0.00005 -0.00005 0.00000 2.63224 R35 2.04771 -0.00003 0.00009 -0.00010 -0.00000 2.04770 R36 2.63655 -0.00001 0.00005 -0.00001 0.00004 2.63659 R37 2.05184 0.00000 -0.00001 0.00000 -0.00001 2.05184 R38 2.63736 0.00003 -0.00005 0.00003 -0.00002 2.63734 R39 2.05097 0.00000 -0.00001 0.00001 -0.00000 2.05097 R40 2.05188 -0.00001 0.00001 -0.00001 -0.00000 2.05188 R41 2.65136 0.00009 -0.00026 0.00028 0.00001 2.65137 R42 2.64655 -0.00007 0.00016 -0.00022 -0.00006 2.64649 R43 2.63299 -0.00004 0.00012 -0.00014 -0.00001 2.63297 R44 2.05341 0.00001 -0.00013 0.00004 -0.00009 2.05331 R45 2.63556 0.00001 0.00001 0.00003 0.00004 2.63560 R46 2.04728 -0.00001 -0.00002 -0.00002 -0.00004 2.04724 R47 2.63865 0.00002 -0.00008 0.00006 -0.00002 2.63863 R48 2.05227 -0.00000 0.00000 0.00001 0.00001 2.05228 R49 2.63615 -0.00001 0.00006 -0.00003 0.00003 2.63618 R50 2.05168 -0.00000 -0.00000 0.00000 0.00000 2.05169 R51 2.05179 -0.00000 -0.00001 0.00001 0.00000 2.05179 R52 2.65316 -0.00007 0.00027 -0.00008 0.00020 2.65336 R53 2.64570 0.00006 -0.00008 -0.00010 -0.00018 2.64553 R54 2.63202 -0.00001 -0.00015 0.00006 -0.00009 2.63193 R55 2.05289 0.00002 -0.00005 0.00008 0.00004 2.05293 R56 2.63788 0.00001 0.00011 -0.00001 0.00009 2.63797 R57 2.04832 -0.00011 0.00014 -0.00024 -0.00010 2.04822 R58 2.64107 0.00000 0.00007 -0.00001 0.00006 2.64113 R59 2.05207 0.00001 -0.00000 0.00000 -0.00000 2.05207 R60 2.63512 0.00002 -0.00005 -0.00001 -0.00006 2.63506 R61 2.05146 0.00000 -0.00001 0.00001 -0.00000 2.05146 R62 2.05225 -0.00000 0.00001 -0.00001 0.00000 2.05225 R63 2.64207 -0.00002 0.00023 -0.00013 0.00010 2.64217 R64 2.64469 -0.00001 0.00007 -0.00011 -0.00004 2.64464 R65 2.64429 0.00003 -0.00012 0.00009 -0.00003 2.64426 R66 2.05002 -0.00000 0.00012 -0.00004 0.00008 2.05010 R67 2.63896 -0.00004 0.00011 -0.00004 0.00006 2.63902 R68 2.05302 -0.00002 0.00005 -0.00005 -0.00000 2.05302 R69 2.63765 -0.00001 0.00012 -0.00010 0.00002 2.63768 R70 2.05469 -0.00002 -0.00001 0.00002 0.00001 2.05470 R71 2.63866 -0.00001 -0.00009 0.00008 -0.00000 2.63866 R72 2.05424 0.00001 -0.00000 0.00000 0.00000 2.05424 R73 2.05309 -0.00001 -0.00000 0.00001 0.00000 2.05309 A1 2.03525 0.00002 -0.00043 0.00020 -0.00019 2.03506 A2 1.76624 -0.00009 0.00053 0.00001 0.00056 1.76680 A3 1.80999 0.00001 0.00026 0.00007 0.00028 1.81027 A4 1.92564 0.00006 -0.00089 -0.00015 -0.00107 1.92457 A5 2.04855 -0.00003 0.00018 -0.00002 0.00017 2.04872 A6 1.84888 0.00002 0.00052 -0.00012 0.00041 1.84929 A7 1.84824 -0.00005 0.00035 0.00022 0.00057 1.84881 A8 1.87015 0.00002 0.00021 -0.00010 0.00013 1.87028 A9 2.02871 0.00007 -0.00083 0.00016 -0.00070 2.02801 A10 1.85854 0.00002 -0.00018 0.00001 -0.00017 1.85837 A11 1.91013 -0.00001 0.00002 0.00031 0.00037 1.91050 A12 1.93880 -0.00005 0.00047 -0.00058 -0.00014 1.93866 A13 1.88724 -0.00001 0.00025 -0.00022 0.00002 1.88726 A14 1.93472 0.00003 -0.00064 0.00015 -0.00051 1.93420 A15 1.97179 -0.00008 0.00044 -0.00024 0.00024 1.97203 A16 1.85413 0.00000 0.00020 0.00001 0.00022 1.85434 A17 1.89185 0.00004 0.00000 -0.00007 -0.00008 1.89177 A18 1.91953 0.00003 -0.00023 0.00037 0.00013 1.91965 A19 1.92670 0.00001 -0.00005 -0.00033 -0.00039 1.92631 A20 1.91578 -0.00004 -0.00001 0.00001 0.00001 1.91579 A21 1.97254 0.00007 0.00023 0.00050 0.00071 1.97325 A22 1.86676 0.00001 -0.00018 0.00012 -0.00006 1.86670 A23 1.88163 -0.00005 -0.00021 -0.00025 -0.00045 1.88118 A24 1.89704 -0.00001 0.00020 -0.00007 0.00014 1.89718 A25 2.04605 -0.00001 0.00004 -0.00035 -0.00028 2.04577 A26 1.80754 0.00013 -0.00007 0.00045 0.00035 1.80789 A27 1.77887 -0.00020 0.00042 0.00024 0.00064 1.77951 A28 1.94833 -0.00016 -0.00353 -0.00182 -0.00537 1.94297 A29 2.00796 0.00029 0.00291 0.00212 0.00503 2.01299 A30 1.85224 -0.00007 0.00030 -0.00066 -0.00034 1.85190 A31 1.69018 -0.00009 -0.00004 -0.00025 -0.00033 1.68986 A32 1.49246 0.00002 0.00057 -0.00042 -0.00031 1.49215 A33 3.00062 -0.00007 -0.00137 -0.00175 -0.00312 2.99749 A34 3.09480 0.00009 0.00163 0.00107 0.00241 3.09721 A35 1.54681 0.00013 -0.00100 0.00128 0.00067 1.54747 A36 1.55631 -0.00006 0.00015 -0.00068 -0.00037 1.55594 A37 2.13448 -0.00006 0.00041 0.00003 0.00044 2.13491 A38 2.06033 0.00008 -0.00031 -0.00002 -0.00034 2.05999 A39 2.08616 -0.00003 -0.00011 0.00001 -0.00009 2.08607 A40 2.09591 0.00002 -0.00010 0.00006 -0.00004 2.09587 A41 2.09353 -0.00001 0.00032 -0.00013 0.00020 2.09373 A42 2.09364 -0.00001 -0.00023 0.00006 -0.00016 2.09347 A43 2.09806 -0.00001 0.00013 -0.00003 0.00010 2.09816 A44 2.08357 0.00008 0.00013 0.00016 0.00029 2.08386 A45 2.10139 -0.00007 -0.00025 -0.00013 -0.00039 2.10100 A46 2.09722 0.00001 0.00008 0.00001 0.00009 2.09731 A47 2.09005 -0.00001 0.00004 -0.00011 -0.00007 2.08998 A48 2.09591 0.00001 -0.00012 0.00010 -0.00002 2.09589 A49 2.09485 0.00002 -0.00005 0.00005 0.00000 2.09485 A50 2.08919 -0.00001 0.00004 -0.00013 -0.00009 2.08910 A51 2.09905 -0.00001 0.00001 0.00008 0.00008 2.09913 A52 2.09413 -0.00002 0.00005 -0.00011 -0.00006 2.09407 A53 2.09407 0.00001 -0.00000 0.00004 0.00004 2.09410 A54 2.09498 0.00001 -0.00005 0.00007 0.00002 2.09499 A55 2.10106 0.00002 0.00038 -0.00008 0.00029 2.10136 A56 2.09821 -0.00004 -0.00049 0.00014 -0.00035 2.09786 A57 2.08054 0.00001 0.00009 -0.00007 0.00002 2.08056 A58 2.10185 -0.00001 -0.00006 -0.00001 -0.00007 2.10179 A59 2.10343 0.00002 0.00007 0.00003 0.00009 2.10353 A60 2.07786 -0.00001 -0.00001 -0.00002 -0.00003 2.07782 A61 2.09649 0.00001 -0.00008 0.00010 0.00002 2.09651 A62 2.09759 -0.00001 -0.00002 0.00000 -0.00001 2.09758 A63 2.08894 -0.00000 0.00010 -0.00011 -0.00001 2.08893 A64 2.09528 0.00000 -0.00001 0.00006 0.00005 2.09533 A65 2.08923 -0.00001 0.00005 -0.00007 -0.00002 2.08921 A66 2.09867 0.00001 -0.00004 0.00001 -0.00003 2.09865 A67 2.10145 -0.00001 0.00003 -0.00006 -0.00003 2.10142 A68 2.08157 0.00001 -0.00008 0.00005 -0.00003 2.08154 A69 2.10001 0.00001 0.00005 0.00001 0.00005 2.10007 A70 2.09057 -0.00001 0.00001 -0.00000 0.00001 2.09058 A71 2.09552 0.00000 -0.00002 0.00000 -0.00001 2.09551 A72 2.09706 0.00001 0.00000 0.00000 0.00001 2.09707 A73 2.07997 -0.00021 -0.00008 -0.00057 -0.00066 2.07931 A74 2.11509 0.00019 0.00014 0.00042 0.00056 2.11565 A75 2.08102 0.00002 -0.00014 0.00010 -0.00004 2.08098 A76 2.10252 -0.00000 0.00017 -0.00001 0.00016 2.10268 A77 2.10068 -0.00011 0.00003 -0.00028 -0.00025 2.10043 A78 2.07981 0.00012 -0.00020 0.00028 0.00008 2.07990 A79 2.09647 -0.00002 0.00002 -0.00011 -0.00009 2.09638 A80 2.09102 -0.00003 0.00032 -0.00016 0.00016 2.09118 A81 2.09560 0.00005 -0.00034 0.00026 -0.00008 2.09553 A82 2.09458 -0.00003 -0.00001 -0.00010 -0.00012 2.09447 A83 2.09027 0.00004 -0.00013 0.00013 0.00001 2.09028 A84 2.09832 -0.00001 0.00014 -0.00003 0.00011 2.09843 A85 2.10113 0.00001 0.00006 0.00006 0.00012 2.10124 A86 2.08605 -0.00000 -0.00006 0.00001 -0.00005 2.08600 A87 2.09596 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-0.00017 0.00008 D178 -3.13408 -0.00001 -0.00016 -0.00006 -0.00022 -3.13430 D179 3.12852 0.00000 -0.00041 0.00032 -0.00009 3.12843 D180 -0.00582 -0.00000 -0.00042 0.00028 -0.00013 -0.00595 D181 -3.11127 0.00001 -0.00083 0.00088 0.00005 -3.11122 D182 0.01527 0.00001 -0.00198 0.00173 -0.00024 0.01503 D183 0.01993 -0.00001 0.00019 -0.00023 -0.00003 0.01990 D184 -3.13670 -0.00002 -0.00096 0.00063 -0.00033 -3.13703 D185 3.11878 -0.00002 0.00128 -0.00134 -0.00006 3.11872 D186 -0.00919 -0.00002 0.00106 -0.00151 -0.00044 -0.00963 D187 -0.01295 0.00001 0.00033 -0.00030 0.00003 -0.01292 D188 -3.14092 0.00000 0.00011 -0.00046 -0.00035 -3.14127 D189 -0.00886 0.00000 -0.00069 0.00070 0.00001 -0.00884 D190 3.13314 0.00001 -0.00079 0.00075 -0.00004 3.13310 D191 -3.13557 0.00001 0.00045 -0.00014 0.00030 -3.13527 D192 0.00643 0.00001 0.00035 -0.00010 0.00025 0.00668 D193 -0.00522 0.00001 -0.00035 0.00035 -0.00001 -0.00522 D194 -3.13783 -0.00000 -0.00039 0.00019 -0.00021 -3.13803 D195 3.12285 0.00001 -0.00014 0.00051 0.00037 3.12322 D196 -0.00976 0.00000 -0.00017 0.00035 0.00017 -0.00959 D197 -0.00949 0.00001 0.00066 -0.00065 0.00001 -0.00948 D198 3.14013 -0.00001 0.00060 -0.00055 0.00005 3.14018 D199 3.13169 0.00001 0.00076 -0.00070 0.00006 3.13176 D200 -0.00187 -0.00001 0.00071 -0.00060 0.00011 -0.00177 D201 0.01646 -0.00002 -0.00014 0.00013 -0.00001 0.01645 D202 -3.13316 0.00000 -0.00009 0.00003 -0.00006 -3.13322 D203 -3.13415 -0.00001 -0.00011 0.00029 0.00019 -3.13396 D204 -0.00058 0.00001 -0.00005 0.00019 0.00014 -0.00044 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.089727 0.001800 NO RMS Displacement 0.018235 0.001200 NO Predicted change in Energy=-4.445758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487169 -0.209292 -1.133050 2 6 0 -0.823841 -0.421763 -2.864068 3 1 0 -0.629764 -1.492563 -2.982091 4 1 0 -1.636706 -0.175926 -3.553616 5 6 0 0.448869 0.370105 -3.205048 6 1 0 0.523180 0.443020 -4.296184 7 1 0 0.379053 1.399699 -2.832681 8 6 0 1.728993 -0.294310 -2.675318 9 1 0 2.605874 0.101760 -3.194016 10 1 0 1.698161 -1.369500 -2.876042 11 15 0 1.983870 -0.034330 -0.844404 12 46 0 0.037999 0.271988 0.493201 13 6 0 -2.234913 -1.850594 -0.834350 14 6 0 -3.466535 -2.224437 -1.387393 15 6 0 -1.497348 -2.786064 -0.093455 16 6 0 -3.955694 -3.516570 -1.195743 17 1 0 -4.047760 -1.503538 -1.953122 18 6 0 -1.985874 -4.078963 0.088862 19 1 0 -0.551372 -2.488061 0.351339 20 6 0 -3.216622 -4.444563 -0.459591 21 1 0 -4.914879 -3.797938 -1.619806 22 1 0 -1.411594 -4.793968 0.669963 23 1 0 -3.602067 -5.448449 -0.308936 24 6 0 -2.883747 0.947723 -1.343440 25 6 0 -2.831733 1.952654 -2.320156 26 6 0 -3.972788 0.907889 -0.459172 27 6 0 -3.858182 2.891208 -2.423156 28 1 0 -1.988582 2.017152 -3.000183 29 6 0 -4.999151 1.842846 -0.571711 30 1 0 -4.010577 0.161292 0.325271 31 6 0 -4.946333 2.835107 -1.551700 32 1 0 -3.805859 3.664438 -3.183623 33 1 0 -5.832264 1.802275 0.122699 34 1 0 -5.745324 3.566022 -1.631428 35 6 0 2.918802 -1.514757 -0.327112 36 6 0 2.415447 -2.785624 -0.643445 37 6 0 4.039062 -1.411029 0.506890 38 6 0 3.040155 -3.933460 -0.160203 39 1 0 1.521556 -2.885901 -1.252978 40 6 0 4.661652 -2.562252 0.988815 41 1 0 4.412784 -0.433772 0.787869 42 6 0 4.168678 -3.823749 0.654694 43 1 0 2.643190 -4.911507 -0.415706 44 1 0 5.529255 -2.470591 1.635053 45 1 0 4.654651 -4.717298 1.034535 46 6 0 3.175431 1.351803 -0.820905 47 6 0 4.405769 1.258567 -1.491025 48 6 0 2.841212 2.537509 -0.155874 49 6 0 5.285311 2.338433 -1.499381 50 1 0 4.683701 0.334924 -1.990845 51 6 0 3.721569 3.620724 -0.173375 52 1 0 1.911748 2.591653 0.399056 53 6 0 4.940872 3.523199 -0.842837 54 1 0 6.238409 2.256467 -2.013269 55 1 0 3.456772 4.535506 0.347734 56 1 0 5.626900 4.365060 -0.849181 57 6 0 -1.583267 0.589552 1.694625 58 6 0 -2.269521 -0.445573 2.336861 59 6 0 -2.029162 1.904658 1.868492 60 6 0 -3.396688 -0.173320 3.120035 61 1 0 -1.941701 -1.473308 2.221861 62 6 0 -3.148890 2.179772 2.656375 63 1 0 -1.510373 2.723616 1.378132 64 6 0 -3.843227 1.139708 3.277560 65 1 0 -3.924057 -0.990270 3.606553 66 1 0 -3.483231 3.206985 2.777790 67 1 0 -4.719145 1.351200 3.884526 68 35 0 1.530906 0.572224 2.491926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143100 0.0701321 0.0637179 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.0250870582 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.8031237762 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25036 LenP2D= 76370. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001763 0.000305 0.001203 Ang= 0.25 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36239738 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25036 LenP2D= 76370. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000106003 -0.000067276 -0.000082002 2 6 -0.000061367 0.000021948 0.000055973 3 1 -0.000001293 -0.000006793 -0.000022105 4 1 -0.000018471 0.000037140 -0.000005733 5 6 -0.000043483 -0.000038506 0.000029118 6 1 0.000002213 -0.000010322 0.000005994 7 1 0.000017170 -0.000008680 0.000008780 8 6 0.000130739 0.000056598 -0.000009331 9 1 -0.000017489 0.000005745 0.000000751 10 1 0.000015644 0.000003267 -0.000049242 11 15 -0.000010133 -0.000031370 0.000113047 12 46 0.000022526 0.000317936 -0.000030049 13 6 0.000035634 0.000059379 0.000019205 14 6 -0.000107194 0.000001767 -0.000028013 15 6 -0.000023903 0.000042915 0.000049309 16 6 -0.000013937 -0.000039186 0.000023464 17 1 0.000009095 0.000003765 -0.000025597 18 6 0.000002852 0.000006757 0.000018807 19 1 -0.000025401 -0.000048437 0.000019615 20 6 0.000022235 -0.000016627 -0.000001811 21 1 0.000010673 0.000008753 0.000001075 22 1 0.000001454 -0.000000230 -0.000002990 23 1 -0.000007263 0.000013099 0.000007957 24 6 0.000027587 0.000024622 0.000046700 25 6 0.000029876 -0.000073202 -0.000023598 26 6 0.000028922 0.000029954 0.000053212 27 6 0.000026719 -0.000016669 -0.000023066 28 1 -0.000036889 0.000020900 0.000018470 29 6 -0.000037403 -0.000071727 -0.000022849 30 1 -0.000001872 0.000035776 0.000002211 31 6 -0.000003656 0.000043006 0.000008446 32 1 -0.000007467 0.000000792 0.000003051 33 1 0.000004195 -0.000002218 0.000002062 34 1 -0.000006857 -0.000005906 -0.000000250 35 6 -0.000235898 0.000009194 -0.000274710 36 6 0.000072239 -0.000173161 0.000142479 37 6 0.000007719 -0.000020590 0.000086632 38 6 0.000035387 0.000080786 0.000017182 39 1 0.000022661 0.000082558 -0.000053608 40 6 0.000009121 -0.000029393 0.000029774 41 1 0.000042447 0.000033635 -0.000031695 42 6 -0.000034467 0.000012152 -0.000047794 43 1 -0.000018110 -0.000013092 -0.000008035 44 1 -0.000000729 0.000001130 0.000005459 45 1 0.000000993 0.000008706 0.000003828 46 6 -0.000136739 -0.000041432 0.000193551 47 6 0.000083290 -0.000008907 -0.000055176 48 6 0.000060523 0.000117552 -0.000034933 49 6 0.000007695 0.000007466 -0.000029615 50 1 0.000015229 0.000010802 0.000025399 51 6 0.000014870 -0.000015224 -0.000025008 52 1 -0.000096719 0.000005978 0.000002644 53 6 -0.000033586 0.000010304 -0.000016178 54 1 -0.000006949 -0.000011615 0.000012326 55 1 0.000031459 -0.000000875 -0.000000919 56 1 -0.000003272 0.000004775 0.000013594 57 6 -0.000003802 -0.000279475 -0.000175046 58 6 -0.000022140 0.000035781 0.000055914 59 6 0.000057900 -0.000043372 -0.000026359 60 6 0.000056200 0.000013598 0.000010595 61 1 0.000003694 0.000021474 -0.000018595 62 6 -0.000019979 -0.000004685 0.000056270 63 1 0.000006926 -0.000024703 -0.000000615 64 6 -0.000029375 -0.000051263 -0.000052287 65 1 -0.000029777 0.000003564 -0.000004850 66 1 0.000007100 0.000008966 -0.000002689 67 1 0.000003572 0.000019670 0.000012831 68 35 0.000063056 -0.000067276 0.000029024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317936 RMS 0.000058855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231219 RMS 0.000042714 Search for a local minimum. Step number 90 out of a maximum of 408 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 71 81 86 87 88 89 90 DE= 7.81D-07 DEPred=-4.45D-06 R=-1.76D-01 Trust test=-1.76D-01 RLast= 1.61D-01 DXMaxT set to 1.31D-01 ITU= -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 ITU= -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 ITU= 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00064 0.00177 0.00247 0.00414 Eigenvalues --- 0.00569 0.00762 0.00865 0.01149 0.01278 Eigenvalues --- 0.01487 0.01610 0.01647 0.01746 0.01842 Eigenvalues --- 0.01959 0.01998 0.02033 0.02034 0.02069 Eigenvalues --- 0.02072 0.02083 0.02097 0.02103 0.02113 Eigenvalues --- 0.02114 0.02115 0.02123 0.02125 0.02134 Eigenvalues --- 0.02135 0.02137 0.02138 0.02143 0.02145 Eigenvalues --- 0.02146 0.02149 0.02151 0.02153 0.02157 Eigenvalues --- 0.02162 0.02172 0.02174 0.02181 0.02188 Eigenvalues --- 0.02188 0.02208 0.02227 0.02238 0.02270 Eigenvalues --- 0.02304 0.02427 0.02465 0.02530 0.02555 Eigenvalues --- 0.02910 0.03234 0.03722 0.04007 0.04404 Eigenvalues --- 0.04623 0.04844 0.05045 0.05713 0.06142 Eigenvalues --- 0.06959 0.07400 0.08113 0.08303 0.08606 Eigenvalues --- 0.08933 0.09278 0.09503 0.10313 0.11093 Eigenvalues --- 0.12323 0.13297 0.14306 0.14392 0.15084 Eigenvalues --- 0.15666 0.15822 0.15887 0.15927 0.15975 Eigenvalues --- 0.15983 0.15991 0.15992 0.15998 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16014 Eigenvalues --- 0.16021 0.16059 0.16080 0.16090 0.16130 Eigenvalues --- 0.16189 0.16229 0.16378 0.16602 0.16949 Eigenvalues --- 0.17113 0.17612 0.19483 0.20230 0.21179 Eigenvalues --- 0.21796 0.21921 0.21974 0.21994 0.22019 Eigenvalues --- 0.22032 0.22063 0.22073 0.22088 0.22118 Eigenvalues --- 0.22505 0.22626 0.23012 0.23213 0.23540 Eigenvalues --- 0.23591 0.23714 0.24172 0.24914 0.25106 Eigenvalues --- 0.25786 0.27057 0.28041 0.28240 0.29587 Eigenvalues --- 0.33594 0.34053 0.34162 0.34201 0.34246 Eigenvalues --- 0.34423 0.34559 0.34776 0.35004 0.35042 Eigenvalues --- 0.35074 0.35096 0.35123 0.35150 0.35189 Eigenvalues --- 0.35240 0.35266 0.35268 0.35269 0.35284 Eigenvalues --- 0.35326 0.35458 0.35474 0.35491 0.35515 Eigenvalues --- 0.35652 0.35919 0.36024 0.36157 0.36453 Eigenvalues --- 0.36844 0.39502 0.40936 0.41438 0.41583 Eigenvalues --- 0.41860 0.41895 0.42086 0.42205 0.42376 Eigenvalues --- 0.42580 0.43549 0.44134 0.44951 0.45216 Eigenvalues --- 0.45357 0.45554 0.45597 0.45755 0.45796 Eigenvalues --- 0.46062 0.46112 0.46243 0.46295 0.46356 Eigenvalues --- 0.46408 0.46530 0.46733 0.46783 0.46942 Eigenvalues --- 0.48556 0.51253 1.38132 Eigenvalue 1 is 9.34D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.46117 0.45896 -0.42971 -0.41249 -0.40377 D57 D54 D56 D53 D51 1 -0.07090 -0.07015 -0.06914 -0.06839 -0.06746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.66807473D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40113 0.59887 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01376475 RMS(Int)= 0.00010237 Iteration 2 RMS(Cart)= 0.00070775 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52603 0.00004 0.00005 0.00039 0.00043 3.52647 R2 4.31026 0.00011 -0.00019 0.00083 0.00065 4.31091 R3 3.45475 -0.00004 -0.00004 0.00011 0.00007 3.45481 R4 3.45017 -0.00001 0.00013 -0.00040 -0.00027 3.44991 R5 2.06855 -0.00001 -0.00002 0.00005 0.00002 2.06857 R6 2.06721 0.00001 0.00001 0.00001 0.00002 2.06723 R7 2.90497 -0.00010 0.00002 -0.00037 -0.00035 2.90461 R8 2.07131 -0.00000 -0.00000 0.00004 0.00004 2.07135 R9 2.07319 -0.00001 0.00000 -0.00008 -0.00007 2.07312 R10 2.90353 -0.00014 0.00009 -0.00036 -0.00029 2.90324 R11 2.06564 0.00002 0.00001 -0.00001 -0.00000 2.06563 R12 2.06774 -0.00004 -0.00000 0.00001 0.00000 2.06774 R13 3.52767 -0.00001 -0.00040 0.00081 0.00041 3.52807 R14 4.49955 0.00017 -0.00038 0.00131 0.00093 4.50048 R15 3.45016 0.00003 0.00008 -0.00047 -0.00039 3.44977 R16 3.45450 0.00004 0.00006 -0.00024 -0.00019 3.45431 R17 3.86021 0.00017 0.00005 0.00016 0.00020 3.86042 R18 4.74837 -0.00003 -0.00032 -0.00001 -0.00033 4.74804 R19 2.64731 -0.00009 -0.00003 0.00002 -0.00001 2.64730 R20 2.65103 0.00004 -0.00007 0.00011 0.00004 2.65108 R21 2.63589 0.00002 -0.00004 0.00009 0.00004 2.63593 R22 2.05065 0.00001 -0.00002 0.00005 0.00003 2.05068 R23 2.63445 0.00002 0.00004 -0.00003 0.00001 2.63446 R24 2.05409 0.00002 0.00007 -0.00010 -0.00003 2.05406 R25 2.63840 -0.00003 0.00000 -0.00001 -0.00001 2.63839 R26 2.05193 0.00001 0.00000 0.00003 0.00003 2.05195 R27 2.63832 -0.00000 0.00001 -0.00005 -0.00004 2.63828 R28 2.05164 -0.00000 -0.00000 0.00000 -0.00000 2.05164 R29 2.05194 -0.00001 -0.00000 -0.00002 -0.00002 2.05192 R30 2.65004 -0.00005 -0.00002 0.00000 -0.00002 2.65003 R31 2.65204 -0.00004 -0.00002 -0.00005 -0.00007 2.65197 R32 2.63553 -0.00000 0.00001 -0.00002 -0.00002 2.63552 R33 2.05059 0.00005 -0.00002 0.00013 0.00011 2.05071 R34 2.63224 -0.00003 -0.00000 -0.00000 -0.00000 2.63224 R35 2.04770 -0.00004 0.00000 0.00002 0.00003 2.04773 R36 2.63659 -0.00002 -0.00002 0.00005 0.00002 2.63661 R37 2.05184 0.00000 0.00000 -0.00000 0.00000 2.05184 R38 2.63734 0.00003 0.00001 -0.00001 0.00000 2.63734 R39 2.05097 0.00000 0.00000 -0.00001 -0.00001 2.05096 R40 2.05188 -0.00001 0.00000 -0.00002 -0.00002 2.05186 R41 2.65137 0.00010 -0.00001 0.00012 0.00011 2.65148 R42 2.64649 -0.00008 0.00003 -0.00017 -0.00013 2.64636 R43 2.63297 -0.00005 0.00001 -0.00008 -0.00007 2.63290 R44 2.05331 0.00002 0.00006 -0.00010 -0.00004 2.05327 R45 2.63560 0.00001 -0.00002 0.00006 0.00004 2.63564 R46 2.04724 0.00002 0.00002 0.00000 0.00003 2.04726 R47 2.63863 0.00004 0.00001 0.00004 0.00005 2.63867 R48 2.05228 -0.00001 -0.00001 0.00001 -0.00000 2.05228 R49 2.63618 -0.00002 -0.00002 0.00000 -0.00001 2.63616 R50 2.05169 -0.00000 -0.00000 -0.00000 -0.00000 2.05168 R51 2.05179 -0.00001 -0.00000 -0.00001 -0.00002 2.05178 R52 2.65336 -0.00009 -0.00012 0.00019 0.00008 2.65343 R53 2.64553 0.00008 0.00011 -0.00025 -0.00014 2.64539 R54 2.63193 0.00001 0.00005 -0.00011 -0.00006 2.63187 R55 2.05293 0.00002 -0.00002 0.00010 0.00008 2.05300 R56 2.63797 -0.00001 -0.00006 0.00016 0.00010 2.63807 R57 2.04822 -0.00009 0.00006 -0.00012 -0.00006 2.04816 R58 2.64113 0.00000 -0.00004 0.00016 0.00012 2.64125 R59 2.05207 0.00001 0.00000 0.00002 0.00002 2.05209 R60 2.63506 0.00003 0.00004 -0.00007 -0.00003 2.63503 R61 2.05146 0.00000 0.00000 0.00001 0.00001 2.05147 R62 2.05225 -0.00000 -0.00000 -0.00001 -0.00001 2.05224 R63 2.64217 -0.00005 -0.00006 0.00016 0.00010 2.64227 R64 2.64464 -0.00002 0.00003 -0.00006 -0.00003 2.64461 R65 2.64426 0.00003 0.00002 -0.00011 -0.00009 2.64417 R66 2.05010 -0.00003 -0.00005 0.00004 -0.00001 2.05009 R67 2.63902 -0.00005 -0.00004 0.00009 0.00005 2.63907 R68 2.05302 -0.00002 0.00000 -0.00002 -0.00002 2.05300 R69 2.63768 -0.00001 -0.00001 0.00004 0.00003 2.63771 R70 2.05470 -0.00002 -0.00001 -0.00004 -0.00005 2.05465 R71 2.63866 -0.00002 0.00000 -0.00004 -0.00004 2.63862 R72 2.05424 0.00001 -0.00000 0.00002 0.00002 2.05426 R73 2.05309 -0.00001 -0.00000 -0.00002 -0.00002 2.05307 A1 2.03506 0.00002 0.00012 0.00045 0.00058 2.03564 A2 1.76680 -0.00009 -0.00033 -0.00007 -0.00040 1.76640 A3 1.81027 -0.00003 -0.00017 -0.00003 -0.00021 1.81006 A4 1.92457 0.00006 0.00064 -0.00081 -0.00018 1.92439 A5 2.04872 0.00001 -0.00010 -0.00053 -0.00062 2.04809 A6 1.84929 0.00002 -0.00024 0.00116 0.00092 1.85020 A7 1.84881 -0.00005 -0.00034 0.00072 0.00038 1.84919 A8 1.87028 0.00002 -0.00008 -0.00010 -0.00017 1.87010 A9 2.02801 0.00006 0.00042 -0.00026 0.00015 2.02816 A10 1.85837 0.00002 0.00010 -0.00023 -0.00012 1.85824 A11 1.91050 -0.00000 -0.00022 0.00027 0.00006 1.91056 A12 1.93866 -0.00005 0.00008 -0.00037 -0.00029 1.93837 A13 1.88726 0.00000 -0.00001 -0.00010 -0.00011 1.88715 A14 1.93420 0.00003 0.00031 -0.00066 -0.00036 1.93384 A15 1.97203 -0.00007 -0.00014 0.00062 0.00049 1.97252 A16 1.85434 -0.00001 -0.00013 0.00032 0.00019 1.85454 A17 1.89177 0.00003 0.00005 -0.00037 -0.00033 1.89144 A18 1.91965 0.00002 -0.00008 0.00018 0.00010 1.91975 A19 1.92631 -0.00001 0.00023 -0.00069 -0.00046 1.92585 A20 1.91579 -0.00002 -0.00001 0.00000 -0.00001 1.91578 A21 1.97325 0.00006 -0.00043 0.00135 0.00092 1.97417 A22 1.86670 0.00002 0.00004 0.00012 0.00016 1.86686 A23 1.88118 -0.00003 0.00027 -0.00071 -0.00044 1.88074 A24 1.89718 -0.00002 -0.00008 -0.00013 -0.00022 1.89696 A25 2.04577 0.00001 0.00017 -0.00017 0.00001 2.04579 A26 1.80789 0.00012 -0.00021 0.00085 0.00063 1.80852 A27 1.77951 -0.00017 -0.00038 0.00097 0.00058 1.78010 A28 1.94297 -0.00015 0.00322 -0.00886 -0.00564 1.93732 A29 2.01299 0.00023 -0.00301 0.00811 0.00509 2.01808 A30 1.85190 -0.00005 0.00021 -0.00090 -0.00069 1.85121 A31 1.68986 -0.00010 0.00020 -0.00096 -0.00078 1.68908 A32 1.49215 0.00010 0.00019 -0.00017 -0.00003 1.49212 A33 2.99749 -0.00004 0.00187 -0.00365 -0.00178 2.99572 A34 3.09721 -0.00001 -0.00144 0.00382 0.00234 3.09955 A35 1.54747 0.00012 -0.00040 0.00132 0.00094 1.54842 A36 1.55594 -0.00013 0.00022 -0.00083 -0.00056 1.55538 A37 2.13491 -0.00009 -0.00026 0.00046 0.00020 2.13511 A38 2.05999 0.00011 0.00020 -0.00036 -0.00015 2.05984 A39 2.08607 -0.00002 0.00006 -0.00015 -0.00009 2.08597 A40 2.09587 0.00004 0.00002 0.00001 0.00003 2.09591 A41 2.09373 -0.00003 -0.00012 0.00018 0.00006 2.09379 A42 2.09347 -0.00001 0.00010 -0.00019 -0.00010 2.09338 A43 2.09816 -0.00002 -0.00006 0.00010 0.00004 2.09820 A44 2.08386 0.00006 -0.00017 0.00066 0.00048 2.08435 A45 2.10100 -0.00005 0.00023 -0.00075 -0.00052 2.10048 A46 2.09731 -0.00000 -0.00005 0.00011 0.00006 2.09737 A47 2.08998 -0.00001 0.00004 -0.00010 -0.00006 2.08992 A48 2.09589 0.00001 0.00001 -0.00001 0.00000 2.09589 A49 2.09485 0.00002 -0.00000 0.00006 0.00006 2.09491 A50 2.08910 -0.00001 0.00005 -0.00018 -0.00013 2.08897 A51 2.09913 -0.00001 -0.00005 0.00012 0.00007 2.09920 A52 2.09407 -0.00002 0.00003 -0.00013 -0.00009 2.09398 A53 2.09410 0.00001 -0.00002 0.00002 -0.00001 2.09410 A54 2.09499 0.00002 -0.00001 0.00011 0.00010 2.09509 A55 2.10136 -0.00006 -0.00018 0.00003 -0.00015 2.10121 A56 2.09786 0.00006 0.00021 -0.00020 0.00001 2.09787 A57 2.08056 0.00000 -0.00001 0.00005 0.00004 2.08060 A58 2.10179 0.00001 0.00004 -0.00009 -0.00005 2.10173 A59 2.10353 -0.00000 -0.00006 0.00012 0.00006 2.10359 A60 2.07782 -0.00001 0.00002 -0.00003 -0.00001 2.07781 A61 2.09651 0.00001 -0.00001 0.00003 0.00002 2.09653 A62 2.09758 -0.00000 0.00001 -0.00008 -0.00008 2.09751 A63 2.08893 -0.00001 0.00000 0.00005 0.00005 2.08898 A64 2.09533 -0.00000 -0.00003 0.00006 0.00003 2.09536 A65 2.08921 -0.00001 0.00001 -0.00006 -0.00005 2.08916 A66 2.09865 0.00001 0.00002 0.00000 0.00002 2.09867 A67 2.10142 -0.00001 0.00002 -0.00005 -0.00003 2.10139 A68 2.08154 0.00001 0.00002 -0.00000 0.00001 2.08155 A69 2.10007 0.00000 -0.00003 0.00005 0.00002 2.10008 A70 2.09058 -0.00001 -0.00000 -0.00001 -0.00001 2.09057 A71 2.09551 0.00000 0.00001 -0.00002 -0.00001 2.09550 A72 2.09707 0.00001 -0.00000 0.00002 0.00002 2.09708 A73 2.07931 -0.00015 0.00039 -0.00084 -0.00045 2.07886 A74 2.11565 0.00012 -0.00034 0.00058 0.00024 2.11590 A75 2.08098 0.00003 0.00002 0.00007 0.00009 2.08107 A76 2.10268 -0.00002 -0.00010 0.00012 0.00002 2.10270 A77 2.10043 -0.00009 0.00015 -0.00059 -0.00044 2.09999 A78 2.07990 0.00011 -0.00005 0.00046 0.00041 2.08030 A79 2.09638 -0.00001 0.00005 -0.00016 -0.00011 2.09627 A80 2.09118 -0.00004 -0.00010 0.00008 -0.00002 2.09116 A81 2.09553 0.00005 0.00005 0.00008 0.00012 2.09565 A82 2.09447 -0.00002 0.00007 -0.00016 -0.00010 2.09437 A83 2.09028 0.00003 -0.00000 0.00009 0.00009 2.09037 A84 2.09843 -0.00002 -0.00007 0.00007 0.00001 2.09843 A85 2.10124 -0.00000 -0.00007 0.00013 0.00006 2.10130 A86 2.08600 0.00001 0.00003 -0.00004 -0.00001 2.08599 A87 2.09590 -0.00000 0.00004 -0.00009 -0.00005 2.09585 A88 2.09030 0.00002 0.00002 0.00003 0.00004 2.09034 A89 2.09585 -0.00001 -0.00001 -0.00000 -0.00002 2.09583 A90 2.09699 -0.00001 -0.00000 -0.00002 -0.00003 2.09697 A91 2.11142 -0.00010 0.00041 -0.00091 -0.00050 2.11092 A92 2.08600 0.00014 -0.00036 0.00080 0.00044 2.08644 A93 2.08535 -0.00004 -0.00006 0.00015 0.00009 2.08544 A94 2.09988 0.00004 0.00000 -0.00005 -0.00004 2.09984 A95 2.09464 -0.00003 -0.00005 0.00013 0.00007 2.09471 A96 2.08850 -0.00001 0.00005 -0.00008 -0.00003 2.08847 A97 2.09520 0.00003 0.00008 -0.00014 -0.00006 2.09515 A98 2.08317 0.00001 -0.00000 -0.00010 -0.00011 2.08307 A99 2.10419 -0.00004 -0.00006 0.00019 0.00013 2.10432 A100 2.09302 0.00002 0.00004 -0.00003 0.00001 2.09303 A101 2.09277 -0.00003 -0.00004 -0.00002 -0.00006 2.09271 A102 2.09739 0.00001 -0.00001 0.00005 0.00005 2.09744 A103 2.09809 -0.00001 -0.00006 0.00009 0.00003 2.09813 A104 2.08752 -0.00002 0.00005 -0.00017 -0.00012 2.08739 A105 2.09750 0.00003 0.00001 0.00008 0.00009 2.09759 A106 2.09476 -0.00003 -0.00001 -0.00002 -0.00003 2.09473 A107 2.09290 -0.00000 0.00003 -0.00007 -0.00005 2.09285 A108 2.09550 0.00003 -0.00002 0.00009 0.00008 2.09558 A109 2.14673 -0.00001 0.00057 -0.00229 -0.00172 2.14501 A110 2.06239 0.00004 -0.00055 0.00234 0.00180 2.06419 A111 2.07402 -0.00003 -0.00003 -0.00006 -0.00009 2.07393 A112 2.10414 0.00001 -0.00000 0.00011 0.00011 2.10425 A113 2.09942 -0.00001 0.00002 -0.00010 -0.00008 2.09934 A114 2.07952 -0.00000 -0.00002 -0.00002 -0.00004 2.07948 A115 2.10677 0.00003 0.00006 -0.00011 -0.00005 2.10672 A116 2.09457 -0.00002 -0.00012 0.00038 0.00026 2.09483 A117 2.08177 -0.00001 0.00006 -0.00027 -0.00021 2.08156 A118 2.09890 0.00000 0.00001 -0.00002 -0.00001 2.09889 A119 2.08858 -0.00001 -0.00001 -0.00006 -0.00006 2.08852 A120 2.09571 0.00001 -0.00000 0.00008 0.00008 2.09578 A121 2.09781 0.00001 -0.00005 0.00019 0.00014 2.09795 A122 2.08953 -0.00001 0.00005 -0.00022 -0.00017 2.08936 A123 2.09581 -0.00000 -0.00000 0.00003 0.00003 2.09584 A124 2.08449 -0.00002 0.00001 -0.00011 -0.00009 2.08440 A125 2.09913 0.00003 0.00001 0.00007 0.00008 2.09921 A126 2.09953 -0.00001 -0.00002 0.00004 0.00002 2.09955 D1 1.61948 0.00000 -0.00097 0.00424 0.00326 1.62274 D2 -2.68487 0.00001 -0.00105 0.00427 0.00322 -2.68165 D3 -0.50590 0.00000 -0.00070 0.00351 0.00280 -0.50310 D4 -0.46851 -0.00002 -0.00159 0.00505 0.00346 -0.46505 D5 1.51033 -0.00001 -0.00167 0.00508 0.00341 1.51374 D6 -2.59389 -0.00002 -0.00132 0.00432 0.00299 -2.59089 D7 -2.38301 0.00000 -0.00117 0.00384 0.00267 -2.38034 D8 -0.40417 0.00001 -0.00124 0.00387 0.00263 -0.40155 D9 1.77479 0.00000 -0.00090 0.00312 0.00221 1.77700 D10 -0.13685 -0.00001 0.00267 -0.00622 -0.00353 -0.14038 D11 2.98630 -0.00001 0.00020 0.00057 0.00072 2.98703 D12 -2.42957 0.00002 -0.00737 0.01315 0.00577 -2.42381 D13 1.86422 -0.00007 0.00278 -0.00661 -0.00380 1.86041 D14 -1.29581 -0.00007 0.00031 0.00019 0.00045 -1.29536 D15 -0.42850 -0.00004 -0.00727 0.01276 0.00549 -0.42301 D16 -2.29978 0.00001 0.00291 -0.00611 -0.00318 -2.30295 D17 0.82338 0.00001 0.00044 0.00068 0.00107 0.82446 D18 1.69069 0.00004 -0.00714 0.01325 0.00612 1.69681 D19 -1.34173 -0.00001 0.00151 -0.00403 -0.00250 -1.34424 D20 1.72806 -0.00003 0.00146 -0.00480 -0.00333 1.72473 D21 2.77631 -0.00001 0.00126 -0.00412 -0.00286 2.77345 D22 -0.43708 -0.00003 0.00120 -0.00489 -0.00369 -0.44077 D23 0.54245 -0.00007 0.00114 -0.00374 -0.00260 0.53985 D24 -2.67094 -0.00010 0.00108 -0.00450 -0.00343 -2.67437 D25 -0.58678 -0.00005 0.00017 -0.00264 -0.00247 -0.58926 D26 2.64417 -0.00005 -0.00015 -0.00111 -0.00126 2.64291 D27 1.68575 -0.00004 0.00010 -0.00245 -0.00235 1.68340 D28 -1.36648 -0.00004 -0.00022 -0.00092 -0.00113 -1.36762 D29 -2.43962 0.00005 0.00068 -0.00294 -0.00227 -2.44189 D30 0.79134 0.00006 0.00036 -0.00141 -0.00105 0.79028 D31 -2.79722 -0.00004 -0.00089 -0.00081 -0.00170 -2.79893 D32 -0.77140 -0.00003 -0.00089 -0.00085 -0.00174 -0.77313 D33 1.39209 -0.00003 -0.00086 -0.00066 -0.00152 1.39057 D34 1.39357 -0.00001 -0.00057 -0.00179 -0.00235 1.39121 D35 -2.86379 -0.00000 -0.00056 -0.00183 -0.00239 -2.86618 D36 -0.70030 -0.00001 -0.00053 -0.00164 -0.00217 -0.70247 D37 -0.65363 -0.00001 -0.00061 -0.00146 -0.00207 -0.65569 D38 1.37219 0.00000 -0.00060 -0.00150 -0.00210 1.37010 D39 -2.74750 -0.00000 -0.00057 -0.00131 -0.00188 -2.74938 D40 2.82501 -0.00002 -0.00141 0.00319 0.00178 2.82678 D41 0.77175 -0.00002 -0.00159 0.00345 0.00186 0.77361 D42 -1.34971 -0.00002 -0.00119 0.00270 0.00152 -1.34819 D43 0.73373 0.00000 -0.00134 0.00318 0.00183 0.73556 D44 -1.31953 -0.00000 -0.00152 0.00344 0.00192 -1.31761 D45 2.84220 0.00000 -0.00112 0.00269 0.00157 2.84377 D46 -1.28672 -0.00002 -0.00117 0.00291 0.00174 -1.28498 D47 2.94321 -0.00002 -0.00135 0.00317 0.00182 2.94504 D48 0.82175 -0.00002 -0.00095 0.00242 0.00148 0.82323 D49 0.49005 0.00008 0.00430 -0.00764 -0.00333 0.48672 D50 2.63715 -0.00002 0.00838 -0.01847 -0.01009 2.62707 D51 -1.72522 -0.00009 0.00841 -0.01884 -0.01044 -1.73566 D52 2.62396 0.00010 0.00451 -0.00814 -0.00363 2.62033 D53 -1.51212 -0.00001 0.00859 -0.01897 -0.01038 -1.52250 D54 0.40869 -0.00008 0.00862 -0.01935 -0.01073 0.39796 D55 -1.64186 0.00009 0.00466 -0.00844 -0.00378 -1.64565 D56 0.50524 -0.00002 0.00874 -0.01927 -0.01054 0.49470 D57 2.42605 -0.00008 0.00876 -0.01965 -0.01089 2.41516 D58 0.14055 -0.00003 -0.00441 0.00833 0.00391 0.14446 D59 -2.57400 -0.00001 0.04013 -0.12016 -0.08004 -2.65404 D60 -3.10906 -0.00006 -0.00206 0.00376 0.00169 -3.10737 D61 -1.93577 -0.00007 -0.00684 0.01443 0.00757 -1.92820 D62 1.63287 -0.00005 0.03769 -0.11406 -0.07638 1.55649 D63 1.09780 -0.00010 -0.00450 0.00986 0.00535 1.10316 D64 2.23641 -0.00005 -0.00741 0.01659 0.00918 2.24559 D65 -0.47814 -0.00004 0.03712 -0.11190 -0.07477 -0.55291 D66 -1.01320 -0.00009 -0.00506 0.01202 0.00696 -1.00624 D67 -0.92553 -0.00006 0.00077 -0.00031 0.00045 -0.92508 D68 2.34616 -0.00005 0.00005 0.00146 0.00150 2.34767 D69 1.28800 -0.00006 0.00275 -0.00521 -0.00245 1.28555 D70 -1.72349 -0.00005 0.00203 -0.00343 -0.00140 -1.72489 D71 -2.79228 0.00010 0.00120 -0.00139 -0.00019 -2.79247 D72 0.47941 0.00010 0.00048 0.00039 0.00087 0.48028 D73 -0.98411 -0.00001 -0.00238 0.00549 0.00312 -0.98100 D74 2.12661 -0.00003 -0.00274 0.00690 0.00417 2.13079 D75 3.06273 -0.00004 -0.00038 -0.00024 -0.00064 3.06209 D76 -0.10973 -0.00006 -0.00075 0.00118 0.00042 -0.10931 D77 0.90299 0.00004 -0.00269 0.00649 0.00380 0.90679 D78 -2.26947 0.00002 -0.00305 0.00791 0.00486 -2.26461 D79 1.43387 -0.00002 0.00015 -0.00235 -0.00220 1.43168 D80 -1.69732 -0.00001 0.00010 -0.00136 -0.00126 -1.69858 D81 -2.13295 -0.00004 -0.04414 0.12546 0.08133 -2.05162 D82 1.01905 -0.00002 -0.04419 0.12645 0.08226 1.10131 D83 -1.59798 0.00001 -0.00197 0.00160 -0.00037 -1.59835 D84 1.55402 0.00003 -0.00202 0.00258 0.00056 1.55458 D85 3.07370 -0.00001 -0.00005 -0.00060 -0.00065 3.07305 D86 -0.08382 -0.00002 0.00017 -0.00116 -0.00099 -0.08481 D87 0.00494 0.00001 0.00000 0.00019 0.00019 0.00513 D88 3.13061 -0.00000 0.00022 -0.00037 -0.00015 3.13046 D89 -3.06992 0.00002 0.00001 0.00069 0.00070 -3.06922 D90 0.09076 0.00001 0.00004 0.00061 0.00066 0.09142 D91 0.00195 -0.00001 -0.00006 -0.00003 -0.00009 0.00186 D92 -3.12056 -0.00002 -0.00002 -0.00011 -0.00013 -3.12069 D93 -0.00700 -0.00000 0.00006 -0.00023 -0.00017 -0.00716 D94 3.13261 -0.00001 0.00008 -0.00014 -0.00006 3.13255 D95 -3.13267 0.00001 -0.00016 0.00033 0.00017 -3.13249 D96 0.00694 0.00001 -0.00014 0.00041 0.00028 0.00722 D97 -0.00680 0.00000 0.00005 -0.00009 -0.00003 -0.00684 D98 -3.13369 0.00000 0.00003 0.00001 0.00004 -3.13364 D99 3.11552 0.00001 0.00001 0.00000 0.00002 3.11553 D100 -0.01137 0.00001 -0.00001 0.00010 0.00010 -0.01127 D101 0.00214 -0.00000 -0.00007 0.00011 0.00004 0.00218 D102 3.13739 0.00000 -0.00000 0.00021 0.00020 3.13759 D103 -3.13746 -0.00000 -0.00009 0.00003 -0.00006 -3.13753 D104 -0.00221 0.00001 -0.00003 0.00012 0.00010 -0.00212 D105 0.00476 0.00000 0.00001 0.00005 0.00006 0.00482 D106 -3.13048 -0.00000 -0.00005 -0.00005 -0.00010 -3.13059 D107 3.13156 0.00000 0.00003 -0.00005 -0.00002 3.13154 D108 -0.00369 -0.00000 -0.00003 -0.00015 -0.00018 -0.00387 D109 -3.06742 0.00001 -0.00031 0.00105 0.00074 -3.06668 D110 0.06403 0.00000 -0.00014 0.00054 0.00040 0.06442 D111 -0.01431 0.00001 0.00002 -0.00048 -0.00046 -0.01477 D112 3.11714 0.00000 0.00019 -0.00100 -0.00081 3.11633 D113 3.07434 -0.00002 0.00035 -0.00121 -0.00086 3.07348 D114 -0.04791 -0.00001 0.00042 -0.00096 -0.00055 -0.04846 D115 0.02105 -0.00001 0.00004 0.00031 0.00035 0.02140 D116 -3.10121 0.00000 0.00011 0.00056 0.00067 -3.10054 D117 0.00002 -0.00000 -0.00005 0.00024 0.00020 0.00022 D118 3.14138 -0.00000 0.00001 0.00009 0.00009 3.14147 D119 -3.13157 0.00001 -0.00022 0.00075 0.00054 -3.13104 D120 0.00979 0.00000 -0.00017 0.00059 0.00043 0.01022 D121 -0.01361 0.00001 -0.00007 0.00010 0.00002 -0.01359 D122 -3.13622 0.00001 -0.00016 0.00049 0.00033 -3.13589 D123 3.10874 -0.00000 -0.00014 -0.00015 -0.00029 3.10845 D124 -0.01386 -0.00001 -0.00023 0.00024 0.00002 -0.01385 D125 0.00764 -0.00000 0.00002 0.00017 0.00018 0.00783 D126 3.14107 -0.00000 0.00003 -0.00024 -0.00021 3.14085 D127 -3.13372 0.00000 -0.00004 0.00033 0.00029 -3.13343 D128 -0.00029 -0.00000 -0.00002 -0.00008 -0.00011 -0.00040 D129 -0.00085 -0.00000 0.00004 -0.00034 -0.00029 -0.00114 D130 -3.13427 -0.00000 0.00003 0.00007 0.00010 -3.13416 D131 3.12156 0.00000 0.00013 -0.00073 -0.00060 3.12096 D132 -0.01186 0.00000 0.00012 -0.00032 -0.00020 -0.01207 D133 -3.04032 -0.00001 -0.00091 0.00209 0.00118 -3.03915 D134 0.08046 -0.00001 -0.00064 0.00151 0.00087 0.08133 D135 -0.02621 -0.00001 -0.00023 0.00039 0.00015 -0.02606 D136 3.09457 -0.00001 0.00004 -0.00019 -0.00015 3.09441 D137 3.03739 -0.00002 0.00090 -0.00228 -0.00138 3.03601 D138 -0.08960 0.00000 0.00063 -0.00151 -0.00088 -0.09048 D139 0.02602 0.00001 0.00015 -0.00044 -0.00029 0.02573 D140 -3.10097 0.00002 -0.00011 0.00033 0.00022 -3.10075 D141 0.00980 0.00001 0.00014 -0.00006 0.00008 0.00988 D142 -3.13708 -0.00000 0.00009 -0.00013 -0.00004 -3.13712 D143 -3.11123 0.00001 -0.00013 0.00053 0.00040 -3.11083 D144 0.02508 0.00000 -0.00018 0.00045 0.00027 0.02535 D145 -0.00956 -0.00000 0.00002 0.00016 0.00018 -0.00938 D146 -3.14116 0.00000 -0.00006 0.00024 0.00018 -3.14099 D147 3.11739 -0.00002 0.00029 -0.00062 -0.00033 3.11706 D148 -0.01421 -0.00001 0.00021 -0.00054 -0.00033 -0.01454 D149 0.00697 -0.00000 0.00004 -0.00023 -0.00019 0.00678 D150 3.13823 -0.00000 -0.00005 -0.00008 -0.00012 3.13811 D151 -3.12931 0.00001 0.00009 -0.00016 -0.00007 -3.12938 D152 0.00195 0.00000 0.00001 -0.00000 0.00000 0.00195 D153 -0.00709 -0.00000 -0.00012 0.00018 0.00006 -0.00703 D154 -3.13835 0.00000 -0.00003 0.00003 -0.00001 -3.13836 D155 3.12445 -0.00001 -0.00004 0.00010 0.00006 3.12451 D156 -0.00680 -0.00000 0.00005 -0.00005 -0.00001 -0.00681 D157 3.10621 0.00000 -0.00022 0.00108 0.00087 3.10708 D158 -0.05503 0.00000 -0.00037 0.00127 0.00090 -0.05413 D159 -0.00453 0.00002 0.00015 -0.00035 -0.00019 -0.00472 D160 3.11742 0.00002 -0.00000 -0.00016 -0.00017 3.11726 D161 -3.09970 0.00000 0.00027 -0.00118 -0.00091 -3.10061 D162 0.07941 0.00002 -0.00027 0.00044 0.00017 0.07958 D163 0.01149 -0.00001 -0.00008 0.00020 0.00012 0.01161 D164 -3.09259 0.00001 -0.00062 0.00182 0.00120 -3.09138 D165 -0.00465 -0.00001 -0.00010 0.00017 0.00007 -0.00458 D166 3.13340 -0.00001 -0.00008 -0.00001 -0.00009 3.13331 D167 -3.12667 -0.00001 0.00006 -0.00002 0.00004 -3.12663 D168 0.01138 -0.00001 0.00007 -0.00019 -0.00012 0.01126 D169 -0.00932 0.00000 -0.00005 0.00013 0.00008 -0.00924 D170 -3.13774 0.00000 -0.00000 0.00001 0.00001 -3.13773 D171 3.09430 -0.00002 0.00050 -0.00152 -0.00102 3.09328 D172 -0.03412 -0.00002 0.00055 -0.00164 -0.00109 -0.03521 D173 0.00690 -0.00000 -0.00003 0.00016 0.00013 0.00703 D174 3.14129 0.00001 -0.00005 0.00010 0.00004 3.14133 D175 -3.13114 -0.00000 -0.00005 0.00034 0.00029 -3.13086 D176 0.00324 0.00000 -0.00007 0.00028 0.00020 0.00345 D177 0.00008 0.00000 0.00010 -0.00031 -0.00021 -0.00012 D178 -3.13430 -0.00000 0.00013 -0.00025 -0.00012 -3.13442 D179 3.12843 0.00001 0.00005 -0.00019 -0.00014 3.12829 D180 -0.00595 -0.00000 0.00008 -0.00013 -0.00005 -0.00600 D181 -3.11122 0.00000 -0.00003 0.00099 0.00096 -3.11026 D182 0.01503 0.00001 0.00015 0.00057 0.00071 0.01574 D183 0.01990 -0.00001 0.00002 0.00001 0.00003 0.01993 D184 -3.13703 -0.00001 0.00019 -0.00041 -0.00022 -3.13725 D185 3.11872 -0.00001 0.00004 -0.00084 -0.00081 3.11791 D186 -0.00963 -0.00001 0.00026 -0.00122 -0.00096 -0.01059 D187 -0.01292 0.00001 -0.00002 0.00012 0.00010 -0.01281 D188 -3.14127 0.00001 0.00021 -0.00026 -0.00005 -3.14132 D189 -0.00884 0.00000 -0.00001 -0.00031 -0.00031 -0.00916 D190 3.13310 0.00001 0.00002 -0.00003 -0.00001 3.13310 D191 -3.13527 -0.00000 -0.00018 0.00012 -0.00007 -3.13534 D192 0.00668 0.00001 -0.00015 0.00039 0.00024 0.00692 D193 -0.00522 0.00001 0.00000 0.00005 0.00005 -0.00517 D194 -3.13803 0.00001 0.00012 -0.00021 -0.00009 -3.13812 D195 3.12322 0.00001 -0.00022 0.00043 0.00021 3.12343 D196 -0.00959 0.00000 -0.00010 0.00017 0.00007 -0.00952 D197 -0.00948 0.00001 -0.00001 0.00047 0.00046 -0.00902 D198 3.14018 -0.00001 -0.00003 -0.00009 -0.00012 3.14006 D199 3.13176 0.00000 -0.00004 0.00019 0.00015 3.13191 D200 -0.00177 -0.00002 -0.00006 -0.00037 -0.00043 -0.00220 D201 0.01645 -0.00002 0.00001 -0.00034 -0.00033 0.01611 D202 -3.13322 0.00000 0.00003 0.00022 0.00026 -3.13296 D203 -3.13396 -0.00001 -0.00011 -0.00008 -0.00019 -3.13416 D204 -0.00044 0.00001 -0.00009 0.00048 0.00039 -0.00005 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.072545 0.001800 NO RMS Displacement 0.014453 0.001200 NO Predicted change in Energy=-4.051887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486688 -0.205137 -1.134352 2 6 0 -0.824148 -0.419386 -2.865699 3 1 0 -0.631323 -1.490438 -2.983612 4 1 0 -1.637079 -0.172896 -3.554952 5 6 0 0.448924 0.371004 -3.207912 6 1 0 0.523561 0.441430 -4.299209 7 1 0 0.379119 1.401342 -2.837724 8 6 0 1.728829 -0.292400 -2.676831 9 1 0 2.605624 0.104087 -3.195353 10 1 0 1.698711 -1.367712 -2.877014 11 15 0 1.983862 -0.031699 -0.845822 12 46 0 0.038059 0.281683 0.491125 13 6 0 -2.230818 -1.847614 -0.832875 14 6 0 -3.463358 -2.223994 -1.382122 15 6 0 -1.488967 -2.781771 -0.094562 16 6 0 -3.949248 -3.517180 -1.189094 17 1 0 -4.048053 -1.504215 -1.945724 18 6 0 -1.974219 -4.075733 0.089009 19 1 0 -0.542126 -2.482439 0.347447 20 6 0 -3.205945 -4.443824 -0.455515 21 1 0 -4.909201 -3.800424 -1.610195 22 1 0 -1.396516 -4.789566 0.668154 23 1 0 -3.588805 -5.448554 -0.303973 24 6 0 -2.884634 0.949787 -1.345902 25 6 0 -2.832865 1.955002 -2.322324 26 6 0 -3.973871 0.909083 -0.461973 27 6 0 -3.860087 2.892657 -2.425682 28 1 0 -1.989167 2.020649 -3.001658 29 6 0 -5.000949 1.843220 -0.574774 30 1 0 -4.011088 0.162588 0.322614 31 6 0 -4.948623 2.835514 -1.554759 32 1 0 -3.807991 3.666076 -3.185975 33 1 0 -5.834073 1.802166 0.119587 34 1 0 -5.748095 3.565870 -1.634671 35 6 0 2.903678 -1.519640 -0.323738 36 6 0 2.388471 -2.786134 -0.638786 37 6 0 4.022461 -1.425215 0.513227 38 6 0 3.000078 -3.939099 -0.151127 39 1 0 1.495284 -2.878293 -1.250589 40 6 0 4.631849 -2.581597 0.999715 41 1 0 4.404970 -0.451078 0.793274 42 6 0 4.127145 -3.838822 0.667037 43 1 0 2.594072 -4.913700 -0.405588 44 1 0 5.498369 -2.497243 1.648393 45 1 0 4.602907 -4.736319 1.050456 46 6 0 3.189143 1.342384 -0.822083 47 6 0 4.417942 1.236704 -1.493264 48 6 0 2.868259 2.530596 -0.155117 49 6 0 5.309038 2.307018 -1.500894 50 1 0 4.685573 0.310750 -1.994516 51 6 0 3.760301 3.604291 -0.171821 52 1 0 1.940353 2.593494 0.401434 53 6 0 4.977887 3.494612 -0.842491 54 1 0 6.260854 2.215362 -2.015541 55 1 0 3.505726 4.521092 0.350845 56 1 0 5.672956 4.329022 -0.848336 57 6 0 -1.583717 0.596748 1.692702 58 6 0 -2.267391 -0.441160 2.333311 59 6 0 -2.033593 1.910299 1.867945 60 6 0 -3.395802 -0.173263 3.116109 61 1 0 -1.936598 -1.467798 2.217065 62 6 0 -3.154550 2.181062 2.655633 63 1 0 -1.517100 2.731579 1.379074 64 6 0 -3.846130 1.138287 3.275295 65 1 0 -3.920968 -0.992418 3.601243 66 1 0 -3.491860 3.207185 2.778126 67 1 0 -4.723096 1.346488 3.881870 68 35 0 1.529320 0.583440 2.490631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143708 0.0701448 0.0637431 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.7892894800 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5593.5672366410 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76392. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000684 0.000345 0.001247 Ang= 0.17 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36239716 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76392. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004594 -0.000042735 -0.000065007 2 6 -0.000033773 -0.000007215 0.000080384 3 1 0.000005416 -0.000007205 -0.000034060 4 1 -0.000015243 0.000027374 -0.000013038 5 6 -0.000027424 0.000005741 -0.000008252 6 1 0.000009594 0.000002230 -0.000009448 7 1 0.000003068 0.000016266 -0.000002053 8 6 0.000070138 0.000008735 -0.000005433 9 1 -0.000008358 -0.000009945 0.000017266 10 1 0.000000831 0.000010713 -0.000026912 11 15 0.000020010 -0.000025692 0.000050495 12 46 0.000035591 0.000372353 -0.000018465 13 6 0.000047990 0.000078552 0.000037848 14 6 -0.000087603 0.000003181 -0.000049204 15 6 -0.000023599 -0.000001018 0.000027698 16 6 -0.000007548 -0.000036437 0.000030847 17 1 -0.000007766 -0.000003344 -0.000008957 18 6 -0.000013338 0.000016307 0.000005898 19 1 0.000002141 -0.000008644 -0.000007521 20 6 0.000035716 0.000004142 0.000012737 21 1 0.000003234 0.000006971 -0.000005417 22 1 -0.000000644 -0.000001296 0.000000400 23 1 -0.000005470 0.000004352 0.000003580 24 6 0.000038879 -0.000014356 0.000019161 25 6 0.000017654 -0.000042770 -0.000001457 26 6 0.000040268 0.000008709 0.000037125 27 6 0.000022435 -0.000015025 -0.000012773 28 1 -0.000003140 -0.000000095 0.000018720 29 6 -0.000036586 -0.000053980 -0.000031163 30 1 0.000008357 0.000045469 -0.000001041 31 6 -0.000013680 0.000032457 -0.000003261 32 1 -0.000004639 0.000000164 -0.000001544 33 1 0.000012846 -0.000003646 0.000011067 34 1 0.000000450 -0.000003902 0.000002255 35 6 -0.000189228 -0.000042877 -0.000161567 36 6 0.000040754 -0.000121914 0.000116404 37 6 0.000008204 -0.000033103 0.000065367 38 6 0.000039558 0.000064251 0.000008843 39 1 0.000002242 0.000033078 -0.000020855 40 6 0.000001510 -0.000017293 0.000023388 41 1 0.000026887 0.000025415 -0.000024718 42 6 -0.000028835 0.000013765 -0.000037603 43 1 -0.000013081 -0.000011853 -0.000003683 44 1 -0.000002439 0.000001348 0.000004936 45 1 -0.000001605 0.000003529 0.000005147 46 6 -0.000119660 -0.000028802 0.000191480 47 6 0.000067310 -0.000009676 -0.000054947 48 6 0.000041785 0.000094841 -0.000070370 49 6 -0.000004128 0.000020939 -0.000052421 50 1 0.000014838 0.000016276 0.000003573 51 6 0.000040091 -0.000023679 -0.000015006 52 1 -0.000052923 0.000022390 0.000006702 53 6 -0.000033317 -0.000003810 0.000018216 54 1 0.000000346 -0.000003859 0.000006374 55 1 0.000019460 -0.000001152 0.000001402 56 1 -0.000002059 0.000004796 0.000007814 57 6 0.000042614 -0.000311090 -0.000098800 58 6 -0.000030128 0.000045794 0.000057967 59 6 0.000012337 -0.000026096 -0.000008661 60 6 0.000041413 0.000002885 -0.000034765 61 1 0.000003679 0.000017916 -0.000036845 62 6 -0.000031460 0.000002069 0.000034541 63 1 -0.000010683 -0.000027583 0.000020887 64 6 -0.000010091 -0.000029873 -0.000001496 65 1 -0.000013716 -0.000008319 -0.000006537 66 1 0.000011350 0.000002011 -0.000001549 67 1 0.000001393 0.000010031 0.000003352 68 35 0.000037182 -0.000046774 0.000002952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372353 RMS 0.000051396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132137 RMS 0.000029542 Search for a local minimum. Step number 91 out of a maximum of 408 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 88 89 90 91 DE= 2.18D-07 DEPred=-4.05D-06 R=-5.38D-02 Trust test=-5.38D-02 RLast= 1.81D-01 DXMaxT set to 6.55D-02 ITU= -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 ITU= -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 ITU= 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00066 0.00170 0.00241 0.00427 Eigenvalues --- 0.00584 0.00763 0.00887 0.01151 0.01292 Eigenvalues --- 0.01494 0.01606 0.01652 0.01746 0.01849 Eigenvalues --- 0.01958 0.02005 0.02030 0.02035 0.02071 Eigenvalues --- 0.02071 0.02083 0.02098 0.02103 0.02112 Eigenvalues --- 0.02114 0.02119 0.02122 0.02125 0.02134 Eigenvalues --- 0.02135 0.02137 0.02139 0.02143 0.02145 Eigenvalues --- 0.02147 0.02149 0.02151 0.02153 0.02157 Eigenvalues --- 0.02162 0.02172 0.02176 0.02178 0.02188 Eigenvalues --- 0.02188 0.02209 0.02227 0.02243 0.02275 Eigenvalues --- 0.02305 0.02439 0.02469 0.02526 0.02561 Eigenvalues --- 0.02903 0.03254 0.03642 0.04002 0.04406 Eigenvalues --- 0.04628 0.04847 0.05081 0.05714 0.06108 Eigenvalues --- 0.06953 0.07429 0.08087 0.08305 0.08616 Eigenvalues --- 0.08940 0.09264 0.09416 0.10328 0.11259 Eigenvalues --- 0.12289 0.13098 0.14284 0.14399 0.14870 Eigenvalues --- 0.15607 0.15809 0.15853 0.15925 0.15968 Eigenvalues --- 0.15978 0.15989 0.15991 0.15998 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16013 Eigenvalues --- 0.16021 0.16054 0.16084 0.16101 0.16122 Eigenvalues --- 0.16179 0.16192 0.16359 0.16530 0.16932 Eigenvalues --- 0.17070 0.17475 0.18258 0.20195 0.21155 Eigenvalues --- 0.21733 0.21920 0.21965 0.21994 0.22017 Eigenvalues --- 0.22031 0.22061 0.22074 0.22076 0.22117 Eigenvalues --- 0.22460 0.22643 0.23014 0.23239 0.23540 Eigenvalues --- 0.23585 0.23763 0.24119 0.24957 0.25143 Eigenvalues --- 0.25678 0.27206 0.27997 0.28147 0.29647 Eigenvalues --- 0.33433 0.33989 0.34072 0.34206 0.34252 Eigenvalues --- 0.34405 0.34558 0.34776 0.35004 0.35042 Eigenvalues --- 0.35073 0.35096 0.35123 0.35150 0.35189 Eigenvalues --- 0.35240 0.35266 0.35268 0.35269 0.35284 Eigenvalues --- 0.35329 0.35455 0.35474 0.35492 0.35516 Eigenvalues --- 0.35661 0.35918 0.36017 0.36147 0.36433 Eigenvalues --- 0.36771 0.38471 0.40913 0.41451 0.41595 Eigenvalues --- 0.41866 0.41895 0.42088 0.42212 0.42411 Eigenvalues --- 0.42586 0.43387 0.44137 0.44896 0.45216 Eigenvalues --- 0.45356 0.45558 0.45592 0.45757 0.45794 Eigenvalues --- 0.46061 0.46102 0.46247 0.46293 0.46357 Eigenvalues --- 0.46405 0.46534 0.46657 0.46762 0.46947 Eigenvalues --- 0.48032 0.51003 1.41079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.68286755D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47149 0.00000 0.52851 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01703421 RMS(Int)= 0.00047979 Iteration 2 RMS(Cart)= 0.00018296 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52647 0.00004 -0.00018 0.00000 -0.00018 3.52628 R2 4.31091 0.00006 -0.00051 0.00000 -0.00053 4.31038 R3 3.45481 -0.00006 -0.00007 0.00000 -0.00007 3.45474 R4 3.44991 0.00002 0.00026 0.00000 0.00026 3.45016 R5 2.06857 -0.00002 -0.00003 0.00000 -0.00003 2.06854 R6 2.06723 0.00000 -0.00001 0.00000 -0.00001 2.06722 R7 2.90461 -0.00004 0.00021 0.00000 0.00021 2.90483 R8 2.07135 -0.00001 -0.00002 0.00000 -0.00002 2.07133 R9 2.07312 0.00001 0.00004 0.00000 0.00004 2.07316 R10 2.90324 -0.00005 0.00023 0.00000 0.00027 2.90351 R11 2.06563 0.00000 0.00001 0.00000 0.00001 2.06564 R12 2.06774 -0.00002 -0.00000 0.00000 -0.00000 2.06774 R13 3.52807 -0.00002 -0.00057 0.00000 -0.00056 3.52751 R14 4.50048 0.00012 -0.00083 0.00000 -0.00085 4.49963 R15 3.44977 0.00013 0.00028 0.00000 0.00028 3.45005 R16 3.45431 0.00004 0.00015 0.00000 0.00015 3.45446 R17 3.86042 0.00012 -0.00006 0.00000 -0.00006 3.86035 R18 4.74804 -0.00000 -0.00011 0.00000 -0.00011 4.74794 R19 2.64730 -0.00009 -0.00002 0.00000 -0.00002 2.64728 R20 2.65108 0.00001 -0.00008 0.00000 -0.00008 2.65099 R21 2.63593 0.00002 -0.00006 0.00000 -0.00006 2.63587 R22 2.05068 -0.00001 -0.00003 0.00000 -0.00003 2.05064 R23 2.63446 0.00001 0.00003 0.00000 0.00003 2.63449 R24 2.05406 0.00000 0.00008 0.00000 0.00008 2.05413 R25 2.63839 -0.00003 0.00001 0.00000 0.00001 2.63840 R26 2.05195 0.00000 -0.00001 0.00000 -0.00001 2.05194 R27 2.63828 0.00002 0.00003 0.00000 0.00003 2.63831 R28 2.05164 0.00000 -0.00000 0.00000 -0.00000 2.05164 R29 2.05192 -0.00000 0.00001 0.00000 0.00001 2.05193 R30 2.65003 -0.00004 -0.00001 0.00000 -0.00001 2.65002 R31 2.65197 -0.00000 0.00002 0.00000 0.00002 2.65199 R32 2.63552 -0.00000 0.00001 0.00000 0.00001 2.63553 R33 2.05071 0.00001 -0.00007 0.00000 -0.00007 2.05063 R34 2.63224 -0.00002 -0.00000 0.00000 -0.00000 2.63224 R35 2.04773 -0.00005 -0.00001 0.00000 -0.00001 2.04772 R36 2.63661 -0.00002 -0.00003 0.00000 -0.00003 2.63658 R37 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R38 2.63734 0.00002 0.00001 0.00000 0.00001 2.63735 R39 2.05096 0.00000 0.00001 0.00000 0.00001 2.05096 R40 2.05186 -0.00000 0.00001 0.00000 0.00001 2.05187 R41 2.65148 0.00011 -0.00007 0.00000 -0.00007 2.65142 R42 2.64636 -0.00005 0.00010 0.00000 0.00010 2.64646 R43 2.63290 -0.00004 0.00004 0.00000 0.00004 2.63295 R44 2.05327 0.00000 0.00007 0.00000 0.00007 2.05334 R45 2.63564 0.00001 -0.00004 0.00000 -0.00004 2.63560 R46 2.04726 0.00002 0.00001 0.00000 0.00001 2.04727 R47 2.63867 0.00003 -0.00002 0.00000 -0.00002 2.63866 R48 2.05228 -0.00000 -0.00001 0.00000 -0.00001 2.05227 R49 2.63616 -0.00002 -0.00001 0.00000 -0.00001 2.63615 R50 2.05168 -0.00000 0.00000 0.00000 0.00000 2.05168 R51 2.05178 0.00000 0.00001 0.00000 0.00001 2.05178 R52 2.65343 -0.00008 -0.00014 0.00000 -0.00014 2.65329 R53 2.64539 0.00009 0.00017 0.00000 0.00017 2.64555 R54 2.63187 0.00002 0.00008 0.00000 0.00008 2.63195 R55 2.05300 -0.00000 -0.00006 0.00000 -0.00006 2.05294 R56 2.63807 -0.00003 -0.00010 0.00000 -0.00010 2.63797 R57 2.04816 -0.00006 0.00008 0.00000 0.00008 2.04825 R58 2.64125 -0.00003 -0.00010 0.00000 -0.00010 2.64115 R59 2.05209 0.00000 -0.00001 0.00000 -0.00001 2.05208 R60 2.63503 0.00003 0.00005 0.00000 0.00005 2.63508 R61 2.05147 -0.00000 -0.00001 0.00000 -0.00001 2.05147 R62 2.05224 -0.00000 0.00000 0.00000 0.00000 2.05225 R63 2.64227 -0.00005 -0.00011 0.00000 -0.00011 2.64216 R64 2.64461 -0.00005 0.00004 0.00000 0.00004 2.64465 R65 2.64417 0.00005 0.00006 0.00000 0.00006 2.64423 R66 2.05009 -0.00004 -0.00004 0.00000 -0.00004 2.05005 R67 2.63907 -0.00004 -0.00006 0.00000 -0.00006 2.63901 R68 2.05300 -0.00002 0.00001 0.00000 0.00001 2.05301 R69 2.63771 -0.00001 -0.00003 0.00000 -0.00003 2.63768 R70 2.05465 -0.00000 0.00002 0.00000 0.00002 2.05467 R71 2.63862 -0.00001 0.00002 0.00000 0.00002 2.63864 R72 2.05426 0.00001 -0.00001 0.00000 -0.00001 2.05425 R73 2.05307 -0.00000 0.00001 0.00000 0.00001 2.05308 A1 2.03564 -0.00000 -0.00020 0.00000 -0.00023 2.03540 A2 1.76640 -0.00005 -0.00008 0.00000 -0.00010 1.76630 A3 1.81006 -0.00002 -0.00004 0.00000 -0.00001 1.81005 A4 1.92439 0.00005 0.00066 0.00000 0.00068 1.92507 A5 2.04809 0.00003 0.00024 0.00000 0.00024 2.04833 A6 1.85020 -0.00002 -0.00070 0.00000 -0.00071 1.84950 A7 1.84919 -0.00004 -0.00050 0.00000 -0.00051 1.84869 A8 1.87010 0.00000 0.00002 0.00000 0.00001 1.87012 A9 2.02816 0.00004 0.00029 0.00000 0.00031 2.02847 A10 1.85824 0.00002 0.00016 0.00000 0.00016 1.85840 A11 1.91056 0.00001 -0.00023 0.00000 -0.00025 1.91031 A12 1.93837 -0.00004 0.00023 0.00000 0.00024 1.93860 A13 1.88715 0.00000 0.00005 0.00000 0.00005 1.88720 A14 1.93384 0.00002 0.00046 0.00000 0.00046 1.93431 A15 1.97252 -0.00004 -0.00038 0.00000 -0.00038 1.97213 A16 1.85454 -0.00001 -0.00022 0.00000 -0.00022 1.85432 A17 1.89144 0.00002 0.00022 0.00000 0.00021 1.89166 A18 1.91975 0.00002 -0.00012 0.00000 -0.00012 1.91964 A19 1.92585 -0.00001 0.00045 0.00000 0.00045 1.92630 A20 1.91578 0.00001 -0.00000 0.00000 -0.00000 1.91578 A21 1.97417 0.00002 -0.00086 0.00000 -0.00086 1.97331 A22 1.86686 -0.00000 -0.00005 0.00000 -0.00005 1.86681 A23 1.88074 -0.00000 0.00047 0.00000 0.00047 1.88121 A24 1.89696 -0.00001 0.00004 0.00000 0.00004 1.89700 A25 2.04579 0.00001 0.00014 0.00000 0.00012 2.04591 A26 1.80852 0.00006 -0.00052 0.00000 -0.00049 1.80803 A27 1.78010 -0.00009 -0.00065 0.00000 -0.00064 1.77946 A28 1.93732 -0.00008 0.00582 0.00000 0.00583 1.94315 A29 2.01808 0.00010 -0.00535 0.00000 -0.00534 2.01274 A30 1.85121 -0.00001 0.00055 0.00000 0.00053 1.85174 A31 1.68908 -0.00005 0.00058 0.00000 0.00063 1.68971 A32 1.49212 0.00011 0.00018 0.00000 0.00028 1.49240 A33 2.99572 -0.00002 0.00259 0.00000 0.00260 2.99831 A34 3.09955 -0.00007 -0.00251 0.00000 -0.00244 3.09711 A35 1.54842 0.00006 -0.00085 0.00000 -0.00087 1.54755 A36 1.55538 -0.00012 0.00049 0.00000 0.00037 1.55575 A37 2.13511 -0.00006 -0.00034 0.00000 -0.00034 2.13478 A38 2.05984 0.00006 0.00026 0.00000 0.00026 2.06010 A39 2.08597 0.00000 0.00010 0.00000 0.00010 2.08607 A40 2.09591 0.00003 0.00000 0.00000 0.00000 2.09591 A41 2.09379 -0.00002 -0.00014 0.00000 -0.00014 2.09365 A42 2.09338 -0.00001 0.00014 0.00000 0.00014 2.09351 A43 2.09820 -0.00002 -0.00007 0.00000 -0.00007 2.09812 A44 2.08435 0.00001 -0.00041 0.00000 -0.00041 2.08394 A45 2.10048 0.00000 0.00048 0.00000 0.00048 2.10096 A46 2.09737 -0.00001 -0.00008 0.00000 -0.00008 2.09729 A47 2.08992 -0.00001 0.00007 0.00000 0.00007 2.08999 A48 2.09589 0.00001 0.00001 0.00000 0.00001 2.09590 A49 2.09491 0.00001 -0.00003 0.00000 -0.00003 2.09488 A50 2.08897 -0.00000 0.00011 0.00000 0.00011 2.08909 A51 2.09920 -0.00001 -0.00008 0.00000 -0.00008 2.09912 A52 2.09398 -0.00002 0.00008 0.00000 0.00008 2.09406 A53 2.09410 0.00001 -0.00002 0.00000 -0.00002 2.09408 A54 2.09509 0.00001 -0.00006 0.00000 -0.00006 2.09503 A55 2.10121 -0.00007 -0.00008 0.00000 -0.00008 2.10113 A56 2.09787 0.00008 0.00018 0.00000 0.00018 2.09805 A57 2.08060 -0.00001 -0.00003 0.00000 -0.00003 2.08057 A58 2.10173 0.00002 0.00006 0.00000 0.00006 2.10180 A59 2.10359 -0.00001 -0.00008 0.00000 -0.00008 2.10351 A60 2.07781 -0.00000 0.00002 0.00000 0.00002 2.07784 A61 2.09653 0.00001 -0.00002 0.00000 -0.00002 2.09651 A62 2.09751 0.00001 0.00005 0.00000 0.00005 2.09755 A63 2.08898 -0.00002 -0.00002 0.00000 -0.00002 2.08896 A64 2.09536 0.00000 -0.00004 0.00000 -0.00004 2.09532 A65 2.08916 -0.00001 0.00004 0.00000 0.00004 2.08919 A66 2.09867 0.00001 0.00000 0.00000 0.00000 2.09867 A67 2.10139 -0.00000 0.00003 0.00000 0.00003 2.10142 A68 2.08155 0.00001 0.00001 0.00000 0.00001 2.08156 A69 2.10008 -0.00000 -0.00004 0.00000 -0.00004 2.10004 A70 2.09057 -0.00001 0.00000 0.00000 0.00000 2.09057 A71 2.09550 0.00000 0.00001 0.00000 0.00001 2.09551 A72 2.09708 0.00001 -0.00001 0.00000 -0.00001 2.09707 A73 2.07886 -0.00005 0.00059 0.00000 0.00059 2.07944 A74 2.11590 0.00006 -0.00043 0.00000 -0.00043 2.11547 A75 2.08107 -0.00001 -0.00003 0.00000 -0.00003 2.08104 A76 2.10270 -0.00001 -0.00010 0.00000 -0.00010 2.10261 A77 2.09999 -0.00003 0.00036 0.00000 0.00036 2.10035 A78 2.08030 0.00004 -0.00026 0.00000 -0.00026 2.08004 A79 2.09627 0.00001 0.00010 0.00000 0.00010 2.09638 A80 2.09116 -0.00004 -0.00007 0.00000 -0.00007 2.09109 A81 2.09565 0.00003 -0.00002 0.00000 -0.00002 2.09563 A82 2.09437 -0.00001 0.00011 0.00000 0.00011 2.09448 A83 2.09037 0.00002 -0.00005 0.00000 -0.00005 2.09032 A84 2.09843 -0.00002 -0.00006 0.00000 -0.00006 2.09837 A85 2.10130 -0.00000 -0.00009 0.00000 -0.00009 2.10121 A86 2.08599 0.00000 0.00003 0.00000 0.00003 2.08602 A87 2.09585 -0.00000 0.00006 0.00000 0.00006 2.09591 A88 2.09034 0.00002 -0.00001 0.00000 -0.00001 2.09033 A89 2.09583 -0.00001 -0.00000 0.00000 -0.00000 2.09583 A90 2.09697 -0.00000 0.00001 0.00000 0.00001 2.09698 A91 2.11092 0.00001 0.00062 0.00000 0.00062 2.11155 A92 2.08644 0.00003 -0.00055 0.00000 -0.00055 2.08589 A93 2.08544 -0.00004 -0.00010 0.00000 -0.00010 2.08534 A94 2.09984 0.00003 0.00003 0.00000 0.00003 2.09986 A95 2.09471 -0.00002 -0.00009 0.00000 -0.00009 2.09463 A96 2.08847 -0.00001 0.00006 0.00000 0.00006 2.08853 A97 2.09515 0.00002 0.00010 0.00000 0.00010 2.09525 A98 2.08307 0.00001 0.00005 0.00000 0.00005 2.08312 A99 2.10432 -0.00003 -0.00012 0.00000 -0.00012 2.10420 A100 2.09303 0.00001 0.00003 0.00000 0.00003 2.09306 A101 2.09271 -0.00002 -0.00000 0.00000 -0.00000 2.09271 A102 2.09744 0.00000 -0.00003 0.00000 -0.00003 2.09741 A103 2.09813 -0.00001 -0.00007 0.00000 -0.00007 2.09806 A104 2.08739 -0.00001 0.00011 0.00000 0.00011 2.08750 A105 2.09759 0.00002 -0.00004 0.00000 -0.00004 2.09755 A106 2.09473 -0.00002 0.00001 0.00000 0.00001 2.09473 A107 2.09285 -0.00000 0.00005 0.00000 0.00005 2.09290 A108 2.09558 0.00002 -0.00005 0.00000 -0.00005 2.09552 A109 2.14501 0.00012 0.00141 0.00000 0.00142 2.14642 A110 2.06419 -0.00012 -0.00143 0.00000 -0.00143 2.06276 A111 2.07393 0.00000 0.00002 0.00000 0.00002 2.07396 A112 2.10425 -0.00001 -0.00006 0.00000 -0.00006 2.10419 A113 2.09934 0.00001 0.00006 0.00000 0.00006 2.09941 A114 2.07948 0.00000 0.00000 0.00000 0.00000 2.07949 A115 2.10672 0.00003 0.00008 0.00000 0.00008 2.10680 A116 2.09483 -0.00005 -0.00024 0.00000 -0.00024 2.09459 A117 2.08156 0.00002 0.00016 0.00000 0.00016 2.08172 A118 2.09889 -0.00000 0.00001 0.00000 0.00001 2.09890 A119 2.08852 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-2.44008 D30 0.79028 0.00005 0.00087 0.00000 0.00088 0.79116 D31 -2.79893 -0.00001 0.00011 0.00000 0.00011 -2.79882 D32 -0.77313 -0.00001 0.00013 0.00000 0.00013 -0.77301 D33 1.39057 -0.00000 0.00005 0.00000 0.00004 1.39062 D34 1.39121 0.00000 0.00074 0.00000 0.00075 1.39196 D35 -2.86618 0.00000 0.00077 0.00000 0.00077 -2.86541 D36 -0.70247 0.00001 0.00068 0.00000 0.00068 -0.70179 D37 -0.65569 -0.00000 0.00056 0.00000 0.00056 -0.65513 D38 1.37010 -0.00000 0.00058 0.00000 0.00058 1.37068 D39 -2.74938 0.00000 0.00049 0.00000 0.00050 -2.74888 D40 2.82678 -0.00001 -0.00218 0.00000 -0.00219 2.82460 D41 0.77361 -0.00001 -0.00239 0.00000 -0.00239 0.77122 D42 -1.34819 -0.00001 -0.00185 0.00000 -0.00186 -1.35005 D43 0.73556 0.00000 -0.00215 0.00000 -0.00215 0.73341 D44 -1.31761 0.00000 -0.00236 0.00000 -0.00236 -1.31996 D45 2.84377 0.00000 -0.00182 0.00000 -0.00182 2.84195 D46 -1.28498 -0.00000 -0.00195 0.00000 -0.00195 -1.28693 D47 2.94504 -0.00000 -0.00216 0.00000 -0.00215 2.94288 D48 0.82323 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-0.00814 -1.01438 D67 -0.92508 -0.00003 0.00044 0.00000 0.00045 -0.92463 D68 2.34767 -0.00003 -0.00075 0.00000 -0.00074 2.34692 D69 1.28555 -0.00002 0.00373 0.00000 0.00372 1.28926 D70 -1.72489 -0.00002 0.00253 0.00000 0.00252 -1.72237 D71 -2.79247 0.00005 0.00116 0.00000 0.00115 -2.79131 D72 0.48028 0.00005 -0.00004 0.00000 -0.00004 0.48024 D73 -0.98100 -0.00002 -0.00375 0.00000 -0.00377 -0.98476 D74 2.13079 -0.00003 -0.00463 0.00000 -0.00465 2.12614 D75 3.06209 -0.00003 -0.00000 0.00000 0.00001 3.06211 D76 -0.10931 -0.00004 -0.00088 0.00000 -0.00087 -0.11018 D77 0.90679 0.00001 -0.00438 0.00000 -0.00437 0.90241 D78 -2.26461 -0.00000 -0.00526 0.00000 -0.00525 -2.26987 D79 1.43168 0.00000 0.00130 0.00000 0.00131 1.43298 D80 -1.69858 0.00000 0.00076 0.00000 0.00077 -1.69781 D81 -2.05162 -0.00001 -0.08193 0.00000 -0.08193 -2.13355 D82 1.10131 -0.00001 -0.08247 0.00000 -0.08247 1.01884 D83 -1.59835 0.00002 -0.00154 0.00000 -0.00155 -1.59990 D84 1.55458 0.00002 -0.00208 0.00000 -0.00209 1.55249 D85 3.07305 -0.00001 0.00030 0.00000 0.00030 3.07335 D86 -0.08481 -0.00001 0.00067 0.00000 0.00067 -0.08414 D87 0.00513 -0.00000 -0.00010 0.00000 -0.00010 0.00503 D88 3.13046 -0.00000 0.00028 0.00000 0.00028 3.13073 D89 -3.06922 0.00001 -0.00036 0.00000 -0.00036 -3.06958 D90 0.09142 0.00002 -0.00031 0.00000 -0.00031 0.09111 D91 0.00186 0.00000 -0.00000 0.00000 -0.00000 0.00186 D92 -3.12069 0.00000 0.00005 0.00000 0.00005 -3.12064 D93 -0.00716 0.00000 0.00014 0.00000 0.00014 -0.00702 D94 3.13255 -0.00000 0.00011 0.00000 0.00011 3.13266 D95 -3.13249 0.00000 -0.00023 0.00000 -0.00023 -3.13272 D96 0.00722 -0.00000 -0.00027 0.00000 -0.00027 0.00695 D97 -0.00684 0.00000 0.00006 0.00000 0.00006 -0.00677 D98 -3.13364 0.00000 0.00000 0.00000 0.00000 -3.13364 D99 3.11553 -0.00000 0.00000 0.00000 0.00000 3.11554 D100 -0.01127 0.00000 -0.00006 0.00000 -0.00006 -0.01133 D101 0.00218 -0.00000 -0.00008 0.00000 -0.00008 0.00210 D102 3.13759 -0.00000 -0.00011 0.00000 -0.00011 3.13748 D103 -3.13753 0.00000 -0.00004 0.00000 -0.00004 -3.13757 D104 -0.00212 0.00000 -0.00007 0.00000 -0.00007 -0.00219 D105 0.00482 0.00000 -0.00002 0.00000 -0.00002 0.00480 D106 -3.13059 0.00000 0.00001 0.00000 0.00001 -3.13058 D107 3.13154 -0.00000 0.00004 0.00000 0.00004 3.13158 D108 -0.00387 -0.00000 0.00007 0.00000 0.00007 -0.00380 D109 -3.06668 0.00001 -0.00067 0.00000 -0.00067 -3.06734 D110 0.06442 0.00001 -0.00033 0.00000 -0.00033 0.06409 D111 -0.01477 0.00002 0.00026 0.00000 0.00026 -0.01451 D112 3.11633 0.00001 0.00059 0.00000 0.00059 3.11692 D113 3.07348 -0.00002 0.00076 0.00000 0.00076 3.07425 D114 -0.04846 -0.00001 0.00066 0.00000 0.00066 -0.04780 D115 0.02140 -0.00002 -0.00015 0.00000 -0.00015 0.02125 D116 -3.10054 -0.00001 -0.00026 0.00000 -0.00026 -3.10080 D117 0.00022 -0.00000 -0.00015 0.00000 -0.00015 0.00007 D118 3.14147 -0.00000 -0.00004 0.00000 -0.00004 3.14143 D119 -3.13104 -0.00000 -0.00047 0.00000 -0.00047 -3.13151 D120 0.01022 -0.00000 -0.00037 0.00000 -0.00037 0.00984 D121 -0.01359 0.00001 -0.00008 0.00000 -0.00008 -0.01366 D122 -3.13589 0.00000 -0.00032 0.00000 -0.00032 -3.13621 D123 3.10845 -0.00000 0.00003 0.00000 0.00003 3.10848 D124 -0.01385 -0.00001 -0.00021 0.00000 -0.00021 -0.01406 D125 0.00783 -0.00001 -0.00008 0.00000 -0.00008 0.00774 D126 3.14085 0.00000 0.00014 0.00000 0.00014 3.14099 D127 -3.13343 -0.00000 -0.00018 0.00000 -0.00018 -3.13361 D128 -0.00040 0.00000 0.00004 0.00000 0.00004 -0.00036 D129 -0.00114 0.00000 0.00019 0.00000 0.00019 -0.00095 D130 -3.13416 -0.00000 -0.00003 0.00000 -0.00003 -3.13419 D131 3.12096 0.00001 0.00044 0.00000 0.00044 3.12139 D132 -0.01207 0.00000 0.00021 0.00000 0.00021 -0.01185 D133 -3.03915 -0.00000 -0.00143 0.00000 -0.00143 -3.04057 D134 0.08133 -0.00001 -0.00102 0.00000 -0.00102 0.08030 D135 -0.02606 -0.00000 -0.00029 0.00000 -0.00029 -0.02635 D136 3.09441 -0.00000 0.00012 0.00000 0.00012 3.09453 D137 3.03601 -0.00000 0.00153 0.00000 0.00153 3.03754 D138 -0.09048 0.00001 0.00102 0.00000 0.00102 -0.08945 D139 0.02573 0.00000 0.00029 0.00000 0.00029 0.02602 D140 -3.10075 0.00001 -0.00022 0.00000 -0.00022 -3.10097 D141 0.00988 -0.00000 0.00008 0.00000 0.00008 0.00996 D142 -3.13712 -0.00000 0.00010 0.00000 0.00010 -3.13702 D143 -3.11083 0.00000 -0.00033 0.00000 -0.00033 -3.11116 D144 0.02535 -0.00000 -0.00031 0.00000 -0.00031 0.02505 D145 -0.00938 -0.00000 -0.00007 0.00000 -0.00007 -0.00946 D146 -3.14099 0.00000 -0.00015 0.00000 -0.00015 -3.14113 D147 3.11706 -0.00001 0.00043 0.00000 0.00043 3.11749 D148 -0.01454 -0.00001 0.00036 0.00000 0.00036 -0.01418 D149 0.00678 0.00000 0.00013 0.00000 0.00013 0.00691 D150 3.13811 -0.00000 0.00002 0.00000 0.00002 3.13813 D151 -3.12938 0.00000 0.00011 0.00000 0.00011 -3.12926 D152 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D153 -0.00703 0.00000 -0.00014 0.00000 -0.00014 -0.00717 D154 -3.13836 0.00000 -0.00003 0.00000 -0.00003 -3.13838 D155 3.12451 -0.00000 -0.00007 0.00000 -0.00007 3.12445 D156 -0.00681 -0.00000 0.00005 0.00000 0.00005 -0.00677 D157 3.10708 0.00000 -0.00065 0.00000 -0.00065 3.10643 D158 -0.05413 0.00000 -0.00080 0.00000 -0.00080 -0.05493 D159 -0.00472 0.00002 0.00024 0.00000 0.00024 -0.00449 D160 3.11726 0.00002 0.00009 0.00000 0.00009 3.11734 D161 -3.10061 0.00000 0.00072 0.00000 0.00072 -3.09989 D162 0.07958 0.00001 -0.00033 0.00000 -0.00033 0.07925 D163 0.01161 -0.00001 -0.00013 0.00000 -0.00013 0.01148 D164 -3.09138 -0.00001 -0.00118 0.00000 -0.00118 -3.09256 D165 -0.00458 -0.00001 -0.00013 0.00000 -0.00013 -0.00471 D166 3.13331 -0.00000 -0.00003 0.00000 -0.00003 3.13329 D167 -3.12663 -0.00001 0.00003 0.00000 0.00003 -3.12660 D168 0.01126 -0.00000 0.00013 0.00000 0.00013 0.01139 D169 -0.00924 0.00000 -0.00009 0.00000 -0.00009 -0.00933 D170 -3.13773 -0.00000 -0.00001 0.00000 -0.00001 -3.13774 D171 3.09328 -0.00000 0.00098 0.00000 0.00098 3.09426 D172 -0.03521 -0.00000 0.00106 0.00000 0.00106 -0.03415 D173 0.00703 -0.00000 -0.00009 0.00000 -0.00009 0.00693 D174 3.14133 0.00001 -0.00007 0.00000 -0.00007 3.14126 D175 -3.13086 -0.00001 -0.00019 0.00000 -0.00019 -3.13105 D176 0.00345 0.00000 -0.00017 0.00000 -0.00017 0.00327 D177 -0.00012 0.00001 0.00020 0.00000 0.00020 0.00008 D178 -3.13442 -0.00000 0.00018 0.00000 0.00018 -3.13424 D179 3.12829 0.00001 0.00012 0.00000 0.00012 3.12841 D180 -0.00600 0.00000 0.00010 0.00000 0.00010 -0.00590 D181 -3.11026 -0.00001 -0.00053 0.00000 -0.00053 -3.11080 D182 0.01574 0.00001 -0.00025 0.00000 -0.00025 0.01549 D183 0.01993 -0.00001 0.00000 0.00000 0.00000 0.01993 D184 -3.13725 0.00001 0.00029 0.00000 0.00029 -3.13696 D185 3.11791 -0.00000 0.00046 0.00000 0.00046 3.11837 D186 -0.01059 0.00000 0.00074 0.00000 0.00074 -0.00985 D187 -0.01281 -0.00000 -0.00007 0.00000 -0.00007 -0.01288 D188 -3.14132 0.00000 0.00021 0.00000 0.00021 -3.14111 D189 -0.00916 0.00001 0.00016 0.00000 0.00016 -0.00900 D190 3.13310 0.00001 0.00002 0.00000 0.00002 3.13312 D191 -3.13534 -0.00000 -0.00013 0.00000 -0.00013 -3.13546 D192 0.00692 -0.00000 -0.00026 0.00000 -0.00026 0.00666 D193 -0.00517 0.00001 -0.00002 0.00000 -0.00002 -0.00520 D194 -3.13812 0.00001 0.00015 0.00000 0.00015 -3.13797 D195 3.12343 0.00001 -0.00031 0.00000 -0.00031 3.12312 D196 -0.00952 0.00000 -0.00013 0.00000 -0.00013 -0.00965 D197 -0.00902 -0.00000 -0.00025 0.00000 -0.00025 -0.00927 D198 3.14006 -0.00001 0.00004 0.00000 0.00004 3.14009 D199 3.13191 -0.00001 -0.00012 0.00000 -0.00012 3.13180 D200 -0.00220 -0.00001 0.00017 0.00000 0.00017 -0.00203 D201 0.01611 -0.00001 0.00018 0.00000 0.00018 0.01630 D202 -3.13296 -0.00000 -0.00011 0.00000 -0.00011 -3.13307 D203 -3.13416 -0.00000 0.00000 0.00000 0.00000 -3.13415 D204 -0.00005 0.00000 -0.00028 0.00000 -0.00028 -0.00033 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.085678 0.001800 NO RMS Displacement 0.017069 0.001200 NO Predicted change in Energy=-3.305573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487343 -0.208282 -1.133030 2 6 0 -0.824446 -0.419055 -2.864563 3 1 0 -0.631910 -1.489962 -2.984106 4 1 0 -1.637180 -0.171096 -3.553516 5 6 0 0.449286 0.371216 -3.205099 6 1 0 0.524026 0.443954 -4.296225 7 1 0 0.380684 1.400921 -2.832863 8 6 0 1.728500 -0.294692 -2.675081 9 1 0 2.605925 0.100101 -3.193843 10 1 0 1.696228 -1.369917 -2.875384 11 15 0 1.983604 -0.034668 -0.844288 12 46 0 0.037951 0.269804 0.494133 13 6 0 -2.236713 -1.849398 -0.837418 14 6 0 -3.468611 -2.220872 -1.391403 15 6 0 -1.500061 -2.787191 -0.098591 16 6 0 -3.959041 -3.512941 -1.202657 17 1 0 -4.049023 -1.498148 -1.955629 18 6 0 -1.989861 -4.080038 0.080831 19 1 0 -0.553789 -2.491136 0.346927 20 6 0 -3.220922 -4.443257 -0.468484 21 1 0 -4.918433 -3.792470 -1.627485 22 1 0 -1.416306 -4.796871 0.660392 23 1 0 -3.607318 -5.447119 -0.320160 24 6 0 -2.882519 0.950675 -1.341958 25 6 0 -2.828470 1.957469 -2.316621 26 6 0 -3.972135 0.910620 -0.458453 27 6 0 -3.853628 2.897548 -2.418545 28 1 0 -1.984688 2.022225 -2.995874 29 6 0 -4.997217 1.847108 -0.569902 30 1 0 -4.011253 0.162732 0.324705 31 6 0 -4.942478 2.841146 -1.547993 32 1 0 -3.799734 3.672188 -3.177468 33 1 0 -5.830814 1.806360 0.123913 34 1 0 -5.740433 3.573283 -1.626825 35 6 0 2.920621 -1.513809 -0.327302 36 6 0 2.419588 -2.785423 -0.644426 37 6 0 4.040371 -1.408438 0.507149 38 6 0 3.046270 -3.932330 -0.161577 39 1 0 1.526062 -2.886891 -1.254323 40 6 0 4.664839 -2.558757 0.988803 41 1 0 4.412168 -0.430574 0.788642 42 6 0 4.174286 -3.820958 0.653826 43 1 0 2.651223 -4.910996 -0.417663 44 1 0 5.532019 -2.465854 1.635427 45 1 0 4.661716 -4.713812 1.033419 46 6 0 3.173530 1.352847 -0.821064 47 6 0 4.404092 1.260983 -1.490888 48 6 0 2.837773 2.538262 -0.156259 49 6 0 5.282370 2.341889 -1.499139 50 1 0 4.683248 0.337566 -1.990463 51 6 0 3.716825 3.622536 -0.173672 52 1 0 1.908115 2.591330 0.398474 53 6 0 4.936407 3.526361 -0.842841 54 1 0 6.235715 2.260903 -2.012735 55 1 0 3.450786 4.537052 0.347280 56 1 0 5.621481 4.368996 -0.849103 57 6 0 -1.583015 0.585786 1.696504 58 6 0 -2.269812 -0.450618 2.336085 59 6 0 -2.028473 1.900622 1.873548 60 6 0 -3.397031 -0.179890 3.119686 61 1 0 -1.942347 -1.478169 2.218684 62 6 0 -3.148215 2.174221 2.661929 63 1 0 -1.509408 2.720601 1.385202 64 6 0 -3.843029 1.132926 3.280491 65 1 0 -3.924746 -0.997856 3.604083 66 1 0 -3.482201 3.201267 2.785738 67 1 0 -4.719036 1.343279 3.887716 68 35 0 1.531002 0.568688 2.492663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142851 0.0701258 0.0637218 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.8328803980 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.6109455166 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25038 LenP2D= 76365. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.84D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001310 -0.000350 -0.001280 Ang= -0.21 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36239986 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25038 LenP2D= 76365. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000072662 -0.000061438 -0.000070104 2 6 -0.000056269 0.000010697 0.000056697 3 1 0.000000018 -0.000014387 -0.000023590 4 1 -0.000020897 0.000033066 -0.000005349 5 6 -0.000060707 -0.000031729 0.000011510 6 1 0.000010410 -0.000008605 0.000000087 7 1 0.000015884 -0.000005875 -0.000003609 8 6 0.000120193 0.000031578 -0.000011156 9 1 -0.000019997 -0.000002303 0.000009662 10 1 0.000008920 0.000016952 -0.000037937 11 15 0.000018388 -0.000022892 0.000090997 12 46 0.000041371 0.000349100 -0.000023425 13 6 0.000043320 0.000072515 0.000017883 14 6 -0.000093364 0.000007973 -0.000032599 15 6 -0.000031129 0.000019933 0.000045281 16 6 -0.000010857 -0.000042266 0.000026864 17 1 0.000011688 0.000002014 -0.000021130 18 6 -0.000007256 0.000010484 0.000007479 19 1 -0.000016042 -0.000039016 0.000020972 20 6 0.000024804 -0.000005582 0.000004802 21 1 0.000006954 0.000007262 -0.000002886 22 1 0.000001454 -0.000001104 -0.000001236 23 1 -0.000007866 0.000007447 0.000005279 24 6 0.000013784 0.000017655 0.000036982 25 6 0.000027770 -0.000050971 -0.000007653 26 6 0.000022509 0.000005399 0.000031494 27 6 0.000020335 -0.000014899 -0.000016194 28 1 -0.000021796 0.000016201 0.000016314 29 6 -0.000033616 -0.000061462 -0.000029402 30 1 0.000003062 0.000030702 0.000007408 31 6 -0.000004161 0.000035014 0.000001168 32 1 -0.000006240 -0.000000336 0.000000510 33 1 0.000006975 -0.000003350 0.000003561 34 1 -0.000002412 -0.000005649 0.000001840 35 6 -0.000221709 0.000003612 -0.000228073 36 6 0.000060866 -0.000147847 0.000121276 37 6 -0.000008387 -0.000018921 0.000073487 38 6 0.000034557 0.000060184 0.000011401 39 1 0.000012411 0.000067375 -0.000048667 40 6 0.000007751 -0.000017927 0.000029117 41 1 0.000041454 0.000015482 -0.000020190 42 6 -0.000022724 0.000013031 -0.000039960 43 1 -0.000016064 -0.000012403 -0.000004882 44 1 -0.000000719 0.000001070 0.000003995 45 1 -0.000000746 0.000006152 0.000007018 46 6 -0.000115321 -0.000036192 0.000158394 47 6 0.000066583 -0.000006333 -0.000045930 48 6 0.000062377 0.000102013 -0.000036999 49 6 0.000005744 0.000008593 -0.000026237 50 1 0.000014900 0.000015802 0.000019073 51 6 0.000018206 -0.000013771 -0.000022143 52 1 -0.000096951 0.000007963 0.000000653 53 6 -0.000028071 -0.000000365 -0.000006190 54 1 -0.000004559 -0.000006757 0.000008083 55 1 0.000026424 -0.000000724 0.000001435 56 1 -0.000003202 0.000006008 0.000013127 57 6 0.000013799 -0.000268706 -0.000142644 58 6 -0.000022263 0.000039401 0.000049396 59 6 0.000049905 -0.000025328 -0.000005832 60 6 0.000049071 0.000010537 -0.000014113 61 1 0.000006688 0.000013425 -0.000008114 62 6 -0.000020548 0.000002589 0.000055063 63 1 -0.000002884 -0.000028684 0.000001715 64 6 -0.000015381 -0.000045730 -0.000029406 65 1 -0.000020013 -0.000002797 -0.000005034 66 1 0.000005976 0.000005189 -0.000004408 67 1 0.000002751 0.000012927 0.000008478 68 35 0.000042188 -0.000060998 0.000016594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349100 RMS 0.000053436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204475 RMS 0.000036279 Search for a local minimum. Step number 92 out of a maximum of 408 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 71 86 87 88 89 90 91 92 DE= -2.70D-06 DEPred=-3.31D-06 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.1010D-01 5.4022D-01 Trust test= 8.16D-01 RLast= 1.80D-01 DXMaxT set to 1.10D-01 ITU= 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 ITU= 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 ITU= 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00063 0.00162 0.00231 0.00450 Eigenvalues --- 0.00592 0.00764 0.00904 0.01147 0.01288 Eigenvalues --- 0.01481 0.01591 0.01649 0.01749 0.01828 Eigenvalues --- 0.01959 0.02000 0.02021 0.02033 0.02065 Eigenvalues --- 0.02071 0.02084 0.02096 0.02102 0.02111 Eigenvalues --- 0.02114 0.02116 0.02122 0.02125 0.02133 Eigenvalues --- 0.02134 0.02135 0.02138 0.02143 0.02144 Eigenvalues --- 0.02147 0.02151 0.02152 0.02153 0.02156 Eigenvalues --- 0.02165 0.02174 0.02176 0.02178 0.02188 Eigenvalues --- 0.02189 0.02198 0.02225 0.02237 0.02276 Eigenvalues --- 0.02301 0.02446 0.02466 0.02511 0.02552 Eigenvalues --- 0.02901 0.03254 0.03472 0.03994 0.04422 Eigenvalues --- 0.04629 0.04848 0.05056 0.05728 0.06074 Eigenvalues --- 0.06957 0.07464 0.08083 0.08287 0.08607 Eigenvalues --- 0.08917 0.09238 0.09328 0.10319 0.11081 Eigenvalues --- 0.12242 0.12820 0.14327 0.14413 0.14644 Eigenvalues --- 0.15550 0.15752 0.15835 0.15928 0.15952 Eigenvalues --- 0.15978 0.15988 0.15991 0.15997 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16010 0.16013 Eigenvalues --- 0.16023 0.16055 0.16083 0.16097 0.16112 Eigenvalues --- 0.16153 0.16220 0.16299 0.16450 0.16776 Eigenvalues --- 0.17153 0.17368 0.17752 0.20227 0.21256 Eigenvalues --- 0.21694 0.21922 0.21958 0.21994 0.22017 Eigenvalues --- 0.22029 0.22052 0.22068 0.22078 0.22116 Eigenvalues --- 0.22505 0.22653 0.23025 0.23339 0.23546 Eigenvalues --- 0.23596 0.23795 0.24025 0.24693 0.25151 Eigenvalues --- 0.25690 0.26636 0.27407 0.28021 0.29617 Eigenvalues --- 0.33426 0.33924 0.34065 0.34202 0.34258 Eigenvalues --- 0.34489 0.34568 0.34777 0.35005 0.35043 Eigenvalues --- 0.35074 0.35095 0.35122 0.35147 0.35190 Eigenvalues --- 0.35240 0.35266 0.35268 0.35271 0.35286 Eigenvalues --- 0.35333 0.35458 0.35474 0.35491 0.35519 Eigenvalues --- 0.35653 0.35912 0.35985 0.36149 0.36399 Eigenvalues --- 0.36755 0.37880 0.40944 0.41444 0.41535 Eigenvalues --- 0.41861 0.41892 0.42061 0.42208 0.42361 Eigenvalues --- 0.42575 0.43225 0.44133 0.44839 0.45216 Eigenvalues --- 0.45365 0.45561 0.45573 0.45757 0.45791 Eigenvalues --- 0.46007 0.46061 0.46242 0.46264 0.46347 Eigenvalues --- 0.46381 0.46420 0.46539 0.46759 0.46899 Eigenvalues --- 0.47252 0.50879 1.38071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-9.75191671D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.91238 0.41749 -1.20499 -1.21842 -0.05290 RFO-DIIS coefs: 0.14643 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01244060 RMS(Int)= 0.00006610 Iteration 2 RMS(Cart)= 0.00049128 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52628 0.00003 0.00056 0.00015 0.00071 3.52699 R2 4.31038 0.00006 0.00086 -0.00016 0.00070 4.31107 R3 3.45474 -0.00004 0.00011 -0.00016 -0.00006 3.45468 R4 3.45016 -0.00002 -0.00028 0.00008 -0.00020 3.44996 R5 2.06854 -0.00000 0.00004 -0.00004 0.00001 2.06855 R6 2.06722 0.00000 0.00003 -0.00002 0.00001 2.06723 R7 2.90483 -0.00008 -0.00049 0.00010 -0.00040 2.90443 R8 2.07133 -0.00001 0.00005 -0.00004 0.00001 2.07134 R9 2.07316 -0.00000 -0.00008 0.00002 -0.00006 2.07310 R10 2.90351 -0.00012 -0.00030 -0.00011 -0.00041 2.90310 R11 2.06564 0.00002 0.00001 0.00003 0.00003 2.06568 R12 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-0.00016 0.00464 D106 -3.13058 -0.00000 -0.00022 0.00007 -0.00014 -3.13072 D107 3.13158 0.00000 -0.00006 -0.00031 -0.00037 3.13121 D108 -0.00380 -0.00000 -0.00031 -0.00004 -0.00035 -0.00414 D109 -3.06734 0.00002 0.00079 0.00075 0.00154 -3.06580 D110 0.06409 0.00001 0.00041 0.00074 0.00115 0.06525 D111 -0.01451 0.00001 -0.00056 0.00056 -0.00000 -0.01451 D112 3.11692 0.00000 -0.00094 0.00055 -0.00039 3.11654 D113 3.07425 -0.00002 -0.00089 -0.00086 -0.00175 3.07250 D114 -0.04780 -0.00001 -0.00069 -0.00079 -0.00148 -0.04929 D115 0.02125 -0.00002 0.00046 -0.00067 -0.00020 0.02105 D116 -3.10080 -0.00000 0.00067 -0.00060 0.00006 -3.10073 D117 0.00007 -0.00000 0.00022 -0.00010 0.00012 0.00019 D118 3.14143 -0.00000 0.00012 -0.00013 -0.00001 3.14142 D119 -3.13151 0.00001 0.00059 -0.00009 0.00050 -3.13101 D120 0.00984 0.00000 0.00050 -0.00012 0.00037 0.01022 D121 -0.01366 0.00001 -0.00002 0.00032 0.00030 -0.01336 D122 -3.13621 0.00000 0.00035 -0.00017 0.00018 -3.13603 D123 3.10848 0.00000 -0.00022 0.00026 0.00003 3.10851 D124 -0.01406 -0.00001 0.00014 -0.00023 -0.00009 -0.01415 D125 0.00774 -0.00000 0.00023 -0.00026 -0.00003 0.00772 D126 3.14099 -0.00000 -0.00028 0.00017 -0.00011 3.14088 D127 -3.13361 -0.00000 0.00033 -0.00023 0.00010 -3.13351 D128 -0.00036 0.00000 -0.00018 0.00020 0.00002 -0.00034 D129 -0.00095 -0.00000 -0.00033 0.00015 -0.00018 -0.00113 D130 -3.13419 -0.00000 0.00018 -0.00028 -0.00010 -3.13429 D131 3.12139 0.00001 -0.00070 0.00064 -0.00006 3.12133 D132 -0.01185 0.00000 -0.00019 0.00021 0.00002 -0.01183 D133 -3.04057 -0.00001 0.00086 -0.00072 0.00013 -3.04044 D134 0.08030 -0.00001 0.00062 -0.00089 -0.00027 0.08004 D135 -0.02635 -0.00000 0.00001 0.00022 0.00023 -0.02611 D136 3.09453 -0.00001 -0.00022 0.00006 -0.00016 3.09437 D137 3.03754 -0.00001 -0.00115 0.00094 -0.00021 3.03732 D138 -0.08945 0.00000 -0.00043 0.00101 0.00058 -0.08888 D139 0.02602 0.00001 -0.00024 0.00004 -0.00020 0.02582 D140 -3.10097 0.00002 0.00048 0.00011 0.00059 -3.10038 D141 0.00996 0.00000 0.00023 -0.00035 -0.00012 0.00984 D142 -3.13702 -0.00000 0.00002 -0.00021 -0.00019 -3.13721 D143 -3.11116 0.00001 0.00048 -0.00018 0.00029 -3.11086 D144 0.02505 0.00000 0.00026 -0.00004 0.00022 0.02527 D145 -0.00946 -0.00000 0.00022 -0.00018 0.00004 -0.00941 D146 -3.14113 0.00000 0.00025 -0.00010 0.00015 -3.14098 D147 3.11749 -0.00002 -0.00051 -0.00025 -0.00075 3.11674 D148 -0.01418 -0.00001 -0.00048 -0.00017 -0.00065 -0.01483 D149 0.00691 0.00000 -0.00025 0.00021 -0.00004 0.00687 D150 3.13813 -0.00000 -0.00018 0.00027 0.00009 3.13822 D151 -3.12926 0.00000 -0.00004 0.00007 0.00003 -3.12924 D152 0.00196 0.00000 0.00003 0.00013 0.00016 0.00211 D153 -0.00717 -0.00000 0.00003 0.00005 0.00008 -0.00709 D154 -3.13838 0.00000 -0.00004 -0.00001 -0.00005 -3.13843 D155 3.12445 -0.00001 -0.00000 -0.00003 -0.00003 3.12442 D156 -0.00677 -0.00000 -0.00007 -0.00009 -0.00016 -0.00693 D157 3.10643 -0.00000 0.00091 -0.00006 0.00086 3.10728 D158 -0.05493 0.00000 0.00093 0.00014 0.00107 -0.05386 D159 -0.00449 0.00001 -0.00019 0.00008 -0.00011 -0.00460 D160 3.11734 0.00002 -0.00017 0.00028 0.00011 3.11745 D161 -3.09989 0.00001 -0.00096 0.00005 -0.00091 -3.10080 D162 0.07925 0.00003 0.00018 0.00051 0.00069 0.07994 D163 0.01148 -0.00001 0.00010 -0.00008 0.00002 0.01150 D164 -3.09256 0.00001 0.00124 0.00038 0.00162 -3.09095 D165 -0.00471 -0.00001 0.00006 -0.00005 0.00001 -0.00470 D166 3.13329 -0.00000 -0.00016 0.00009 -0.00007 3.13322 D167 -3.12660 -0.00001 0.00004 -0.00024 -0.00021 -3.12681 D168 0.01139 -0.00001 -0.00018 -0.00011 -0.00028 0.01111 D169 -0.00933 0.00000 0.00011 0.00005 0.00016 -0.00916 D170 -3.13774 0.00000 -0.00004 -0.00005 -0.00009 -3.13783 D171 3.09426 -0.00001 -0.00105 -0.00040 -0.00145 3.09281 D172 -0.03415 -0.00002 -0.00120 -0.00050 -0.00170 -0.03585 D173 0.00693 -0.00000 0.00016 0.00002 0.00018 0.00711 D174 3.14126 0.00001 0.00005 0.00019 0.00024 3.14150 D175 -3.13105 -0.00000 0.00038 -0.00012 0.00025 -3.13080 D176 0.00327 0.00000 0.00027 0.00005 0.00032 0.00359 D177 0.00008 0.00000 -0.00024 -0.00002 -0.00026 -0.00019 D178 -3.13424 -0.00000 -0.00014 -0.00019 -0.00033 -3.13457 D179 3.12841 0.00001 -0.00009 0.00008 -0.00001 3.12840 D180 -0.00590 -0.00000 0.00001 -0.00009 -0.00008 -0.00598 D181 -3.11080 0.00001 0.00153 -0.00007 0.00145 -3.10935 D182 0.01549 0.00001 0.00117 -0.00003 0.00114 0.01663 D183 0.01993 -0.00001 0.00006 -0.00048 -0.00042 0.01951 D184 -3.13696 -0.00001 -0.00029 -0.00044 -0.00074 -3.13770 D185 3.11837 -0.00001 -0.00132 -0.00040 -0.00172 3.11665 D186 -0.00985 -0.00001 -0.00161 -0.00022 -0.00183 -0.01168 D187 -0.01288 0.00000 0.00011 -0.00002 0.00008 -0.01280 D188 -3.14111 0.00000 -0.00018 0.00016 -0.00003 -3.14113 D189 -0.00900 0.00001 -0.00043 0.00072 0.00029 -0.00871 D190 3.13312 0.00001 -0.00001 0.00040 0.00039 3.13351 D191 -3.13546 0.00000 -0.00008 0.00068 0.00060 -3.13487 D192 0.00666 0.00001 0.00034 0.00036 0.00070 0.00736 D193 -0.00520 0.00001 0.00010 0.00030 0.00040 -0.00480 D194 -3.13797 0.00000 -0.00012 0.00022 0.00010 -3.13787 D195 3.12312 0.00001 0.00039 0.00012 0.00051 3.12363 D196 -0.00965 0.00000 0.00017 0.00004 0.00021 -0.00944 D197 -0.00927 0.00001 0.00063 -0.00043 0.00020 -0.00907 D198 3.14009 -0.00001 -0.00020 -0.00028 -0.00048 3.13961 D199 3.13180 0.00000 0.00021 -0.00012 0.00009 3.13189 D200 -0.00203 -0.00001 -0.00063 0.00004 -0.00059 -0.00262 D201 0.01630 -0.00001 -0.00046 -0.00007 -0.00053 0.01576 D202 -3.13307 0.00000 0.00037 -0.00023 0.00015 -3.13292 D203 -3.13415 -0.00001 -0.00024 0.00001 -0.00023 -3.13438 D204 -0.00033 0.00001 0.00059 -0.00014 0.00045 0.00012 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.067948 0.001800 NO RMS Displacement 0.012908 0.001200 NO Predicted change in Energy=-5.043244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487156 -0.203057 -1.134496 2 6 0 -0.824141 -0.414037 -2.866362 3 1 0 -0.634055 -1.485290 -2.986742 4 1 0 -1.636276 -0.163642 -3.555148 5 6 0 0.450998 0.373647 -3.206683 6 1 0 0.526753 0.444545 -4.297866 7 1 0 0.383285 1.403921 -2.835948 8 6 0 1.728767 -0.293164 -2.674940 9 1 0 2.606903 0.099895 -3.193852 10 1 0 1.695264 -1.368558 -2.873888 11 15 0 1.984087 -0.031522 -0.844313 12 46 0 0.037297 0.277891 0.493128 13 6 0 -2.234198 -1.845323 -0.839568 14 6 0 -3.467018 -2.217338 -1.390899 15 6 0 -1.494021 -2.783881 -0.105133 16 6 0 -3.954892 -3.510721 -1.204095 17 1 0 -4.050379 -1.494035 -1.951350 18 6 0 -1.981278 -4.077955 0.072294 19 1 0 -0.547111 -2.487951 0.339080 20 6 0 -3.213260 -4.441820 -0.474544 21 1 0 -4.915152 -3.790508 -1.626830 22 1 0 -1.405009 -4.795229 0.648609 23 1 0 -3.597606 -5.446695 -0.327876 24 6 0 -2.883207 0.954613 -1.343792 25 6 0 -2.828787 1.962607 -2.317131 26 6 0 -3.973040 0.913486 -0.460642 27 6 0 -3.853872 2.902864 -2.418094 28 1 0 -1.984617 2.028470 -2.995929 29 6 0 -4.997931 1.850284 -0.570939 30 1 0 -4.012326 0.164629 0.321530 31 6 0 -4.942912 2.845533 -1.547832 32 1 0 -3.799633 3.678446 -3.176036 33 1 0 -5.831623 1.808774 0.122718 34 1 0 -5.740724 3.577888 -1.625897 35 6 0 2.908680 -1.516855 -0.322246 36 6 0 2.397828 -2.784935 -0.638769 37 6 0 4.027200 -1.419430 0.514561 38 6 0 3.013652 -3.936213 -0.152663 39 1 0 1.504797 -2.879093 -1.250514 40 6 0 4.640869 -2.574225 0.999484 41 1 0 4.405854 -0.444122 0.795805 42 6 0 4.140609 -3.832785 0.665340 43 1 0 2.611222 -4.912065 -0.407991 44 1 0 5.507202 -2.487599 1.648105 45 1 0 4.619711 -4.729052 1.047466 46 6 0 3.186884 1.344821 -0.822181 47 6 0 4.415202 1.241196 -1.494318 48 6 0 2.864557 2.532839 -0.155330 49 6 0 5.304460 2.313048 -1.502973 50 1 0 4.683992 0.315613 -1.995645 51 6 0 3.754679 3.608091 -0.173042 52 1 0 1.937320 2.594307 0.402365 53 6 0 4.971910 3.500321 -0.844725 54 1 0 6.255994 2.222721 -2.018400 55 1 0 3.498718 4.524572 0.349513 56 1 0 5.665573 4.335884 -0.851593 57 6 0 -1.584287 0.589315 1.696416 58 6 0 -2.269359 -0.450748 2.331945 59 6 0 -2.033361 1.902399 1.876771 60 6 0 -3.398100 -0.185268 3.115194 61 1 0 -1.939552 -1.477184 2.211418 62 6 0 -3.154847 2.170674 2.664469 63 1 0 -1.515819 2.725242 1.391717 64 6 0 -3.847612 1.125905 3.279453 65 1 0 -3.924063 -1.006079 3.596611 66 1 0 -3.491614 3.196534 2.790742 67 1 0 -4.725015 1.332335 3.885983 68 35 0 1.527352 0.576209 2.493827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143241 0.0700957 0.0637300 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.8696366958 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.6476658540 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76370. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000148 0.000433 0.001144 Ang= 0.14 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240130 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76370. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000022581 0.000002599 -0.000003649 2 6 0.000002699 -0.000005585 0.000029552 3 1 0.000001644 -0.000001878 -0.000024275 4 1 -0.000007995 0.000011122 -0.000000628 5 6 -0.000010763 0.000008143 -0.000027894 6 1 0.000009998 0.000011482 -0.000013459 7 1 0.000001610 0.000018379 -0.000007894 8 6 -0.000002253 -0.000015958 0.000000411 9 1 0.000003404 -0.000019461 0.000014085 10 1 0.000001162 0.000009952 0.000007469 11 15 -0.000000740 -0.000137613 -0.000003567 12 46 0.000000097 0.000340337 -0.000093744 13 6 -0.000007040 0.000025111 0.000000254 14 6 -0.000029320 -0.000000945 -0.000014543 15 6 -0.000002684 -0.000028320 0.000011230 16 6 0.000005332 -0.000012726 0.000013942 17 1 -0.000006971 -0.000005844 0.000006218 18 6 -0.000011078 0.000009395 0.000000570 19 1 -0.000000362 0.000017542 0.000006186 20 6 0.000023509 0.000010469 0.000006542 21 1 -0.000004997 0.000002066 -0.000002060 22 1 -0.000003170 -0.000001659 0.000005976 23 1 -0.000004774 -0.000003934 0.000003147 24 6 -0.000002692 -0.000024752 0.000001200 25 6 -0.000001408 0.000005244 0.000002368 26 6 0.000011702 0.000001731 0.000006293 27 6 0.000015338 -0.000004494 -0.000001490 28 1 0.000014581 -0.000014413 0.000000862 29 6 -0.000007536 -0.000009902 -0.000005656 30 1 0.000004220 0.000002257 -0.000013171 31 6 -0.000008362 0.000001321 0.000000520 32 1 0.000003903 -0.000000612 -0.000005349 33 1 0.000006126 -0.000002237 0.000004546 34 1 0.000002399 -0.000001905 -0.000003544 35 6 -0.000020232 -0.000025726 0.000048793 36 6 0.000016039 -0.000006633 -0.000016102 37 6 0.000015206 -0.000000531 0.000010631 38 6 0.000009150 0.000014267 -0.000001449 39 1 -0.000006150 -0.000006167 0.000005449 40 6 0.000000890 -0.000006543 0.000001464 41 1 -0.000007582 0.000009553 -0.000007639 42 6 -0.000013514 0.000004787 -0.000005268 43 1 -0.000003715 0.000000352 0.000002015 44 1 -0.000003084 0.000003728 0.000001127 45 1 -0.000004079 0.000000949 0.000002044 46 6 -0.000010942 0.000025896 0.000017496 47 6 0.000013288 0.000002211 -0.000010001 48 6 -0.000010459 -0.000003747 -0.000022045 49 6 -0.000013317 0.000017832 -0.000031362 50 1 0.000003190 0.000013134 -0.000007188 51 6 0.000038192 -0.000015502 0.000002553 52 1 0.000033161 -0.000001061 -0.000000235 53 6 -0.000013241 -0.000005651 0.000024182 54 1 0.000004362 0.000003823 -0.000003657 55 1 -0.000001962 0.000000532 -0.000001064 56 1 0.000001461 0.000002404 -0.000004115 57 6 0.000061781 -0.000252310 0.000063018 58 6 -0.000006708 0.000022863 0.000026471 59 6 -0.000008106 0.000010370 0.000005076 60 6 0.000001466 0.000007061 -0.000012343 61 1 -0.000007290 0.000008349 -0.000032320 62 6 -0.000015446 0.000005833 -0.000010425 63 1 -0.000016587 -0.000014699 0.000014444 64 6 -0.000006413 -0.000003187 0.000014946 65 1 0.000001820 -0.000010704 -0.000001340 66 1 0.000008383 -0.000006605 0.000002152 67 1 0.000001104 -0.000005132 -0.000003199 68 35 -0.000013667 0.000025341 0.000027448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340337 RMS 0.000034686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146050 RMS 0.000016768 Search for a local minimum. Step number 93 out of a maximum of 408 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 88 89 90 91 92 93 DE= -1.44D-06 DEPred=-5.04D-06 R= 2.86D-01 Trust test= 2.86D-01 RLast= 2.03D-01 DXMaxT set to 1.10D-01 ITU= 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 1 ITU= -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 1 ITU= 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00065 0.00149 0.00222 0.00446 Eigenvalues --- 0.00586 0.00765 0.00900 0.01148 0.01285 Eigenvalues --- 0.01483 0.01593 0.01650 0.01747 0.01830 Eigenvalues --- 0.01958 0.02002 0.02023 0.02033 0.02065 Eigenvalues --- 0.02072 0.02084 0.02091 0.02102 0.02112 Eigenvalues --- 0.02115 0.02115 0.02122 0.02126 0.02134 Eigenvalues --- 0.02134 0.02135 0.02138 0.02143 0.02143 Eigenvalues --- 0.02147 0.02150 0.02151 0.02154 0.02157 Eigenvalues --- 0.02165 0.02173 0.02176 0.02178 0.02188 Eigenvalues --- 0.02189 0.02195 0.02223 0.02241 0.02275 Eigenvalues --- 0.02304 0.02444 0.02472 0.02507 0.02554 Eigenvalues --- 0.02907 0.03256 0.03449 0.03993 0.04420 Eigenvalues --- 0.04628 0.04841 0.05062 0.05737 0.06100 Eigenvalues --- 0.06950 0.07458 0.08094 0.08286 0.08606 Eigenvalues --- 0.08930 0.09281 0.09357 0.10325 0.10986 Eigenvalues --- 0.12306 0.13070 0.14323 0.14392 0.14988 Eigenvalues --- 0.15471 0.15754 0.15818 0.15917 0.15965 Eigenvalues --- 0.15977 0.15988 0.15992 0.15997 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16010 0.16012 Eigenvalues --- 0.16023 0.16066 0.16084 0.16095 0.16119 Eigenvalues --- 0.16150 0.16217 0.16271 0.16427 0.16753 Eigenvalues --- 0.17074 0.17428 0.17768 0.20282 0.21202 Eigenvalues --- 0.21749 0.21923 0.21955 0.21994 0.22017 Eigenvalues --- 0.22029 0.22054 0.22069 0.22082 0.22119 Eigenvalues --- 0.22457 0.22716 0.23019 0.23343 0.23535 Eigenvalues --- 0.23557 0.23692 0.24094 0.24683 0.25137 Eigenvalues --- 0.25693 0.26566 0.27373 0.28020 0.29620 Eigenvalues --- 0.33617 0.34025 0.34097 0.34204 0.34265 Eigenvalues --- 0.34544 0.34580 0.34778 0.35005 0.35043 Eigenvalues --- 0.35074 0.35096 0.35124 0.35151 0.35191 Eigenvalues --- 0.35240 0.35266 0.35268 0.35271 0.35286 Eigenvalues --- 0.35337 0.35458 0.35474 0.35491 0.35519 Eigenvalues --- 0.35640 0.35913 0.35981 0.36160 0.36407 Eigenvalues --- 0.36837 0.38599 0.40934 0.41444 0.41532 Eigenvalues --- 0.41878 0.41894 0.42070 0.42204 0.42323 Eigenvalues --- 0.42576 0.43276 0.44144 0.44876 0.45217 Eigenvalues --- 0.45312 0.45559 0.45573 0.45757 0.45787 Eigenvalues --- 0.45935 0.46066 0.46250 0.46262 0.46324 Eigenvalues --- 0.46371 0.46413 0.46547 0.46760 0.46865 Eigenvalues --- 0.47231 0.50833 1.38642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.63158383D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31190 -0.34866 -0.02628 -0.38310 0.42100 RFO-DIIS coefs: 0.02514 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00477108 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52699 -0.00000 0.00023 -0.00016 0.00007 3.52706 R2 4.31107 -0.00002 0.00006 -0.00036 -0.00031 4.31076 R3 3.45468 -0.00001 -0.00005 0.00006 0.00000 3.45468 R4 3.44996 0.00000 0.00004 -0.00001 0.00003 3.44999 R5 2.06855 -0.00001 -0.00002 -0.00000 -0.00002 2.06852 R6 2.06723 0.00000 0.00001 -0.00001 -0.00001 2.06722 R7 2.90443 0.00000 -0.00009 0.00002 -0.00007 2.90437 R8 2.07134 -0.00000 -0.00000 -0.00000 -0.00001 2.07133 R9 2.07310 0.00001 -0.00001 0.00001 -0.00000 2.07310 R10 2.90310 0.00002 -0.00009 0.00011 0.00005 2.90315 R11 2.06568 -0.00001 0.00002 -0.00003 -0.00001 2.06566 R12 2.06765 0.00000 -0.00003 0.00003 0.00000 2.06766 R13 3.52769 -0.00001 -0.00023 0.00002 -0.00020 3.52749 R14 4.50155 -0.00005 0.00030 -0.00037 -0.00009 4.50145 R15 3.45031 0.00004 0.00018 -0.00009 0.00009 3.45040 R16 3.45439 -0.00000 0.00002 0.00011 0.00012 3.45452 R17 3.86098 0.00002 0.00022 -0.00018 0.00004 3.86101 R18 4.74771 -0.00002 -0.00025 0.00004 -0.00021 4.74750 R19 2.64711 -0.00002 -0.00007 0.00008 0.00000 2.64711 R20 2.65111 0.00000 0.00000 -0.00000 0.00000 2.65111 R21 2.63599 0.00001 0.00001 0.00000 0.00001 2.63599 R22 2.05066 -0.00001 -0.00001 0.00001 0.00000 2.05066 R23 2.63448 0.00000 0.00002 -0.00002 -0.00000 2.63448 R24 2.05411 -0.00000 0.00004 -0.00004 0.00000 2.05411 R25 2.63832 -0.00001 -0.00002 0.00002 -0.00001 2.63832 R26 2.05197 -0.00000 0.00001 -0.00002 -0.00001 2.05196 R27 2.63832 0.00002 0.00001 -0.00001 -0.00000 2.63832 R28 2.05164 0.00000 -0.00000 0.00000 0.00000 2.05164 R29 2.05190 0.00000 -0.00001 0.00001 0.00000 2.05191 R30 2.64993 -0.00000 -0.00004 0.00005 0.00001 2.64995 R31 2.65194 0.00001 -0.00003 0.00003 0.00001 2.65195 R32 2.63552 0.00000 0.00000 0.00001 0.00001 2.63554 R33 2.05079 -0.00001 0.00003 -0.00006 -0.00003 2.05076 R34 2.63219 -0.00000 -0.00002 0.00002 0.00000 2.63219 R35 2.04765 -0.00000 -0.00002 0.00001 -0.00001 2.04764 R36 2.63659 -0.00001 -0.00002 0.00000 -0.00002 2.63658 R37 2.05185 0.00000 0.00000 -0.00000 0.00000 2.05185 R38 2.63742 0.00000 0.00003 -0.00002 0.00001 2.63742 R39 2.05096 0.00000 0.00000 0.00000 0.00000 2.05096 R40 2.05185 0.00000 -0.00001 0.00001 0.00000 2.05185 R41 2.65181 0.00000 0.00012 -0.00009 0.00003 2.65184 R42 2.64617 -0.00000 -0.00007 0.00002 -0.00005 2.64612 R43 2.63275 -0.00000 -0.00006 0.00004 -0.00002 2.63273 R44 2.05329 -0.00000 0.00002 -0.00000 0.00002 2.05331 R45 2.63567 0.00000 0.00001 0.00001 0.00002 2.63569 R46 2.04728 0.00001 0.00002 -0.00003 -0.00001 2.04727 R47 2.63876 0.00001 0.00004 -0.00001 0.00003 2.63880 R48 2.05227 0.00000 -0.00001 0.00000 -0.00000 2.05227 R49 2.63607 -0.00001 -0.00004 0.00001 -0.00003 2.63604 R50 2.05168 0.00000 -0.00000 0.00000 0.00000 2.05168 R51 2.05177 0.00000 -0.00000 0.00001 0.00001 2.05178 R52 2.65321 -0.00001 -0.00011 0.00009 -0.00002 2.65319 R53 2.64560 0.00000 0.00010 -0.00004 0.00005 2.64565 R54 2.63190 0.00002 0.00002 -0.00000 0.00002 2.63191 R55 2.05301 -0.00001 0.00000 -0.00003 -0.00002 2.05299 R56 2.63804 -0.00003 -0.00002 -0.00000 -0.00002 2.63802 R57 2.04804 0.00003 -0.00002 0.00005 0.00003 2.04807 R58 2.64122 -0.00002 -0.00001 -0.00002 -0.00003 2.64119 R59 2.05211 -0.00000 0.00001 -0.00001 -0.00000 2.05210 R60 2.63508 0.00002 0.00003 -0.00002 0.00001 2.63509 R61 2.05148 -0.00000 0.00000 -0.00000 -0.00000 2.05147 R62 2.05223 0.00000 -0.00000 0.00001 0.00000 2.05223 R63 2.64221 -0.00004 -0.00004 0.00003 -0.00001 2.64220 R64 2.64453 -0.00002 -0.00002 0.00003 0.00001 2.64454 R65 2.64428 0.00002 0.00004 -0.00002 0.00002 2.64430 R66 2.05004 -0.00003 -0.00003 0.00002 -0.00001 2.05003 R67 2.63897 -0.00002 -0.00004 0.00004 -0.00001 2.63897 R68 2.05294 -0.00000 -0.00002 0.00002 -0.00000 2.05294 R69 2.63765 0.00000 -0.00002 0.00001 -0.00001 2.63764 R70 2.05462 0.00001 -0.00002 0.00003 0.00001 2.05463 R71 2.63864 -0.00000 0.00000 0.00001 0.00001 2.63865 R72 2.05428 -0.00000 0.00001 -0.00001 -0.00000 2.05428 R73 2.05305 0.00000 -0.00001 0.00001 0.00000 2.05306 A1 2.03586 -0.00000 0.00019 -0.00003 0.00013 2.03599 A2 1.76533 -0.00002 -0.00047 0.00020 -0.00027 1.76506 A3 1.81002 0.00001 -0.00015 0.00022 0.00010 1.81012 A4 1.92554 0.00002 0.00047 -0.00010 0.00039 1.92592 A5 2.04778 -0.00001 -0.00011 -0.00023 -0.00035 2.04743 A6 1.85007 -0.00000 -0.00002 0.00001 -0.00001 1.85006 A7 1.84872 -0.00001 -0.00024 -0.00003 -0.00027 1.84845 A8 1.86989 0.00000 -0.00009 0.00009 -0.00001 1.86988 A9 2.02891 -0.00000 0.00037 -0.00016 0.00023 2.02914 A10 1.85843 0.00001 0.00009 -0.00000 0.00009 1.85852 A11 1.91042 0.00000 -0.00011 0.00001 -0.00011 1.91030 A12 1.93821 -0.00000 -0.00005 0.00010 0.00006 1.93827 A13 1.88696 -0.00000 -0.00006 0.00002 -0.00004 1.88692 A14 1.93400 0.00000 0.00013 -0.00005 0.00008 1.93408 A15 1.97248 -0.00001 -0.00006 -0.00008 -0.00014 1.97233 A16 1.85453 -0.00001 -0.00003 -0.00002 -0.00005 1.85448 A17 1.89143 0.00000 -0.00001 0.00015 0.00014 1.89157 A18 1.91984 0.00001 0.00003 -0.00002 0.00002 1.91986 A19 1.92600 -0.00000 0.00011 0.00004 0.00014 1.92615 A20 1.91580 0.00001 -0.00001 0.00004 0.00003 1.91583 A21 1.97398 -0.00002 -0.00010 -0.00021 -0.00031 1.97367 A22 1.86680 -0.00001 0.00000 -0.00009 -0.00009 1.86671 A23 1.88100 0.00001 0.00013 0.00012 0.00025 1.88125 A24 1.89679 0.00001 -0.00013 0.00011 -0.00002 1.89677 A25 2.04543 0.00002 -0.00003 -0.00001 -0.00006 2.04537 A26 1.80867 0.00000 -0.00001 -0.00023 -0.00021 1.80846 A27 1.77971 0.00001 -0.00019 0.00022 0.00003 1.77974 A28 1.93797 -0.00001 0.00065 0.00037 0.00102 1.93900 A29 2.01878 -0.00006 -0.00026 -0.00060 -0.00084 2.01794 A30 1.85027 0.00005 -0.00023 0.00029 0.00005 1.85032 A31 1.68923 -0.00000 -0.00003 0.00013 0.00013 1.68937 A32 1.49268 -0.00001 0.00019 -0.00026 -0.00000 1.49267 A33 2.99657 0.00003 0.00058 0.00063 0.00123 2.99780 A34 3.09893 0.00001 -0.00044 0.00015 -0.00021 3.09872 A35 1.54862 -0.00002 -0.00003 -0.00059 -0.00062 1.54800 A36 1.55442 0.00004 -0.00011 0.00072 0.00050 1.55492 A37 2.13496 -0.00002 -0.00013 0.00011 -0.00002 2.13495 A38 2.05991 0.00003 0.00010 -0.00007 0.00003 2.05994 A39 2.08600 -0.00001 0.00002 -0.00003 -0.00001 2.08599 A40 2.09596 0.00002 0.00003 -0.00003 0.00000 2.09596 A41 2.09368 -0.00001 -0.00007 0.00006 -0.00002 2.09366 A42 2.09344 -0.00001 0.00004 -0.00002 0.00002 2.09346 A43 2.09813 -0.00000 -0.00004 0.00006 0.00001 2.09814 A44 2.08451 -0.00001 0.00004 -0.00008 -0.00004 2.08447 A45 2.10038 0.00002 0.00000 0.00002 0.00003 2.10041 A46 2.09735 -0.00001 -0.00002 0.00003 0.00000 2.09736 A47 2.08987 -0.00000 -0.00000 0.00001 0.00000 2.08987 A48 2.09596 0.00001 0.00003 -0.00003 -0.00001 2.09595 A49 2.09496 0.00000 0.00003 -0.00003 -0.00001 2.09495 A50 2.08898 0.00000 0.00001 0.00002 0.00003 2.08901 A51 2.09915 -0.00000 -0.00003 0.00001 -0.00002 2.09912 A52 2.09394 -0.00001 -0.00001 0.00001 0.00000 2.09394 A53 2.09410 0.00001 -0.00001 0.00001 0.00001 2.09411 A54 2.09513 -0.00000 0.00001 -0.00002 -0.00001 2.09512 A55 2.10101 -0.00001 -0.00016 0.00011 -0.00005 2.10096 A56 2.09801 0.00003 0.00014 -0.00009 0.00005 2.09806 A57 2.08062 -0.00001 0.00000 -0.00001 -0.00000 2.08061 A58 2.10173 0.00001 0.00001 -0.00000 0.00001 2.10175 A59 2.10362 -0.00001 -0.00001 0.00000 -0.00001 2.10361 A60 2.07778 0.00000 -0.00000 0.00000 -0.00000 2.07778 A61 2.09656 0.00000 0.00001 -0.00002 -0.00001 2.09655 A62 2.09749 0.00001 -0.00001 -0.00002 -0.00002 2.09747 A63 2.08896 -0.00001 -0.00000 0.00004 0.00003 2.08900 A64 2.09538 -0.00000 -0.00000 -0.00001 -0.00001 2.09537 A65 2.08908 0.00000 -0.00002 0.00004 0.00002 2.08909 A66 2.09873 -0.00000 0.00003 -0.00003 -0.00000 2.09873 A67 2.10136 0.00000 -0.00000 0.00002 0.00001 2.10137 A68 2.08159 0.00000 0.00002 -0.00000 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-0.00001 -0.00019 D178 -3.13457 0.00000 -0.00001 0.00002 0.00001 -3.13456 D179 3.12840 0.00000 0.00006 -0.00008 -0.00003 3.12837 D180 -0.00598 0.00000 0.00003 -0.00005 -0.00002 -0.00599 D181 -3.10935 -0.00001 0.00031 -0.00008 0.00024 -3.10911 D182 0.01663 0.00001 0.00036 -0.00018 0.00018 0.01681 D183 0.01951 -0.00000 -0.00017 0.00020 0.00003 0.01954 D184 -3.13770 0.00001 -0.00013 0.00010 -0.00003 -3.13773 D185 3.11665 0.00001 -0.00040 0.00013 -0.00027 3.11638 D186 -0.01168 0.00000 -0.00027 -0.00013 -0.00040 -0.01207 D187 -0.01280 -0.00000 0.00006 -0.00014 -0.00008 -0.01288 D188 -3.14113 -0.00001 0.00020 -0.00040 -0.00020 -3.14134 D189 -0.00871 0.00000 0.00011 -0.00008 0.00003 -0.00868 D190 3.13351 0.00001 0.00016 -0.00015 0.00001 3.13352 D191 -3.13487 -0.00001 0.00007 0.00002 0.00009 -3.13478 D192 0.00736 -0.00001 0.00011 -0.00005 0.00007 0.00743 D193 -0.00480 0.00000 0.00011 -0.00005 0.00006 -0.00474 D194 -3.13787 0.00000 0.00011 -0.00008 0.00003 -3.13784 D195 3.12363 0.00000 -0.00002 0.00021 0.00019 3.12382 D196 -0.00944 0.00000 -0.00003 0.00018 0.00015 -0.00929 D197 -0.00907 -0.00000 0.00006 -0.00011 -0.00004 -0.00911 D198 3.13961 0.00000 -0.00016 0.00018 0.00002 3.13963 D199 3.13189 -0.00001 0.00002 -0.00004 -0.00002 3.13186 D200 -0.00262 -0.00000 -0.00021 0.00024 0.00004 -0.00258 D201 0.01576 0.00000 -0.00017 0.00017 -0.00000 0.01576 D202 -3.13292 -0.00000 0.00005 -0.00011 -0.00006 -3.13298 D203 -3.13438 0.00000 -0.00017 0.00020 0.00003 -3.13435 D204 0.00012 -0.00000 0.00005 -0.00008 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021118 0.001800 NO RMS Displacement 0.004770 0.001200 NO Predicted change in Energy=-2.040530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487297 -0.201928 -1.134551 2 6 0 -0.824259 -0.410584 -2.866730 3 1 0 -0.635319 -1.481854 -2.988654 4 1 0 -1.636071 -0.158225 -3.555174 5 6 0 0.451828 0.376051 -3.205767 6 1 0 0.527930 0.448113 -4.296846 7 1 0 0.385229 1.405994 -2.833915 8 6 0 1.728595 -0.292942 -2.674279 9 1 0 2.607379 0.098560 -3.193253 10 1 0 1.693273 -1.368275 -2.873246 11 15 0 1.984010 -0.031808 -0.843702 12 46 0 0.037114 0.274505 0.494210 13 6 0 -2.236544 -1.843847 -0.843300 14 6 0 -3.469961 -2.212874 -1.395308 15 6 0 -1.497521 -2.785175 -0.111251 16 6 0 -3.959568 -3.506035 -1.211494 17 1 0 -4.052415 -1.487434 -1.953937 18 6 0 -1.986528 -4.078990 0.063221 19 1 0 -0.550114 -2.491576 0.333453 20 6 0 -3.219100 -4.439869 -0.484266 21 1 0 -4.920282 -3.783506 -1.634714 22 1 0 -1.411156 -4.798440 0.637719 23 1 0 -3.604789 -5.444567 -0.339916 24 6 0 -2.881815 0.957986 -1.341755 25 6 0 -2.825884 1.967796 -2.313136 26 6 0 -3.971824 0.916647 -0.458828 27 6 0 -3.849681 2.909642 -2.412443 28 1 0 -1.981536 2.033819 -2.991673 29 6 0 -4.995430 1.855039 -0.567491 30 1 0 -4.012260 0.166279 0.321830 31 6 0 -4.938920 2.852097 -1.542458 32 1 0 -3.794278 3.686624 -3.168865 33 1 0 -5.829323 1.813311 0.125913 34 1 0 -5.735729 3.585685 -1.619215 35 6 0 2.912341 -1.515435 -0.323244 36 6 0 2.403789 -2.784462 -0.639748 37 6 0 4.031852 -1.415993 0.511953 38 6 0 3.022854 -3.934617 -0.155134 39 1 0 1.510208 -2.880252 -1.250455 40 6 0 4.648732 -2.569687 0.995445 41 1 0 4.408862 -0.439994 0.792990 42 6 0 4.150735 -3.829142 0.661362 43 1 0 2.622264 -4.911243 -0.410394 44 1 0 5.515821 -2.481497 1.642846 45 1 0 4.632332 -4.724568 1.042332 46 6 0 3.183607 1.347405 -0.821159 47 6 0 4.411911 1.247303 -1.493833 48 6 0 2.858732 2.534143 -0.153207 49 6 0 5.298583 2.321313 -1.502011 50 1 0 4.682815 0.322769 -1.995930 51 6 0 3.746214 3.611564 -0.170482 52 1 0 1.931551 2.593045 0.404886 53 6 0 4.963429 3.507271 -0.842752 54 1 0 6.250120 2.233679 -2.017892 55 1 0 3.488257 4.527022 0.352881 56 1 0 5.655060 4.344522 -0.849281 57 6 0 -1.584457 0.583723 1.698119 58 6 0 -2.270727 -0.457472 2.330482 59 6 0 -2.032356 1.896731 1.881962 60 6 0 -3.399538 -0.193089 3.114021 61 1 0 -1.941912 -1.483899 2.207239 62 6 0 -3.153931 2.163878 2.669910 63 1 0 -1.513689 2.720395 1.399512 64 6 0 -3.847911 1.118035 3.281703 65 1 0 -3.926454 -1.014742 3.592966 66 1 0 -3.489807 3.189690 2.798903 67 1 0 -4.725353 1.323613 3.888471 68 35 0 1.528226 0.570208 2.494369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143173 0.0700889 0.0637253 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.7309382987 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.5089823070 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25047 LenP2D= 76370. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000887 -0.000047 -0.000154 Ang= -0.10 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240352 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25047 LenP2D= 76370. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000350 0.000002906 0.000006656 2 6 0.000014902 -0.000010101 0.000013295 3 1 0.000002897 -0.000002379 -0.000014460 4 1 -0.000003505 0.000011703 -0.000000054 5 6 -0.000020472 0.000007364 -0.000027688 6 1 0.000005331 0.000008115 -0.000012021 7 1 -0.000002715 0.000017589 -0.000010453 8 6 -0.000001570 -0.000002167 -0.000005685 9 1 -0.000005441 -0.000012535 0.000008207 10 1 0.000003041 0.000009053 0.000001692 11 15 -0.000013839 -0.000140410 -0.000003233 12 46 -0.000025025 0.000328595 -0.000066729 13 6 0.000008388 0.000022672 0.000015850 14 6 -0.000033419 -0.000003389 -0.000020516 15 6 -0.000004379 -0.000022238 0.000017503 16 6 0.000003183 -0.000013629 0.000008133 17 1 -0.000011481 -0.000009004 0.000008940 18 6 -0.000015056 0.000010236 0.000004034 19 1 -0.000004359 0.000013406 -0.000002558 20 6 0.000028508 0.000012241 0.000008110 21 1 -0.000003352 0.000002594 -0.000000130 22 1 -0.000002812 -0.000001369 0.000004594 23 1 -0.000004780 -0.000002356 0.000002071 24 6 -0.000004822 -0.000008778 0.000006532 25 6 0.000007415 -0.000000325 -0.000000491 26 6 0.000010644 0.000002449 0.000015478 27 6 0.000007481 -0.000006959 0.000001268 28 1 0.000007017 -0.000011427 0.000008726 29 6 -0.000002769 -0.000006036 -0.000004428 30 1 0.000008528 -0.000000051 -0.000017208 31 6 -0.000004053 -0.000002431 -0.000003248 32 1 0.000002841 -0.000000950 -0.000004076 33 1 0.000004053 -0.000004555 0.000004554 34 1 0.000002329 -0.000002796 -0.000002331 35 6 -0.000005844 -0.000006353 0.000056896 36 6 0.000006534 0.000002845 -0.000024561 37 6 0.000006062 -0.000012286 0.000009508 38 6 0.000000972 0.000002718 -0.000003843 39 1 -0.000002615 -0.000007127 -0.000000618 40 6 -0.000000178 0.000003045 0.000001432 41 1 -0.000007862 0.000004820 -0.000011256 42 6 -0.000006523 0.000002956 0.000002691 43 1 -0.000002154 0.000002745 0.000002717 44 1 -0.000002163 0.000003234 0.000000633 45 1 -0.000002350 0.000002289 0.000001543 46 6 -0.000002734 0.000020736 0.000012463 47 6 0.000015855 0.000005703 -0.000007975 48 6 0.000001285 -0.000000560 -0.000013696 49 6 -0.000009706 0.000015614 -0.000023114 50 1 0.000006878 0.000011838 0.000000676 51 6 0.000031693 -0.000013354 -0.000000982 52 1 0.000024324 -0.000001243 0.000010588 53 6 -0.000012706 -0.000004351 0.000018448 54 1 0.000003085 0.000003154 -0.000002738 55 1 -0.000000420 0.000000558 -0.000001742 56 1 0.000002488 0.000001643 -0.000004373 57 6 0.000040323 -0.000240686 0.000063831 58 6 0.000001251 0.000025430 0.000009743 59 6 -0.000005046 0.000003039 -0.000007621 60 6 0.000000478 0.000001474 -0.000013256 61 1 -0.000009082 0.000012080 -0.000036224 62 6 -0.000022142 0.000004338 -0.000008048 63 1 -0.000009077 -0.000013200 0.000017872 64 6 -0.000002453 -0.000002126 0.000011797 65 1 0.000001117 -0.000007409 -0.000002296 66 1 0.000007551 -0.000006598 0.000001357 67 1 0.000001854 -0.000005584 0.000000298 68 35 -0.000001753 0.000005587 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328595 RMS 0.000032849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142719 RMS 0.000016143 Search for a local minimum. Step number 94 out of a maximum of 408 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 88 89 90 91 92 93 94 DE= -2.22D-06 DEPred=-2.04D-07 R= 1.09D+01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 1.8516D-01 5.1865D-02 Trust test= 1.09D+01 RLast= 1.73D-02 DXMaxT set to 1.10D-01 ITU= 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 -1 ITU= 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 0 ITU= 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00057 0.00112 0.00218 0.00463 Eigenvalues --- 0.00620 0.00761 0.00896 0.01145 0.01317 Eigenvalues --- 0.01473 0.01593 0.01638 0.01747 0.01833 Eigenvalues --- 0.01952 0.02013 0.02024 0.02034 0.02059 Eigenvalues --- 0.02077 0.02084 0.02096 0.02103 0.02111 Eigenvalues --- 0.02113 0.02117 0.02123 0.02127 0.02133 Eigenvalues --- 0.02134 0.02135 0.02138 0.02143 0.02143 Eigenvalues --- 0.02146 0.02150 0.02153 0.02154 0.02157 Eigenvalues --- 0.02165 0.02167 0.02178 0.02178 0.02187 Eigenvalues --- 0.02190 0.02207 0.02221 0.02240 0.02272 Eigenvalues --- 0.02317 0.02433 0.02471 0.02513 0.02560 Eigenvalues --- 0.02904 0.03226 0.03544 0.03984 0.04421 Eigenvalues --- 0.04634 0.04828 0.05085 0.05735 0.06088 Eigenvalues --- 0.06919 0.07552 0.08088 0.08307 0.08598 Eigenvalues --- 0.08928 0.09296 0.09356 0.10303 0.10652 Eigenvalues --- 0.12300 0.13071 0.14111 0.14396 0.14883 Eigenvalues --- 0.15542 0.15753 0.15813 0.15926 0.15955 Eigenvalues --- 0.15971 0.15979 0.15988 0.15992 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16008 0.16013 Eigenvalues --- 0.16027 0.16040 0.16070 0.16083 0.16102 Eigenvalues --- 0.16150 0.16219 0.16294 0.16398 0.16756 Eigenvalues --- 0.17015 0.17379 0.17707 0.20389 0.21121 Eigenvalues --- 0.21751 0.21818 0.21958 0.21986 0.22014 Eigenvalues --- 0.22030 0.22051 0.22067 0.22086 0.22112 Eigenvalues --- 0.22149 0.22450 0.23004 0.23055 0.23412 Eigenvalues --- 0.23592 0.23609 0.24273 0.24897 0.25088 Eigenvalues --- 0.25632 0.27173 0.27364 0.28016 0.29631 Eigenvalues --- 0.33151 0.34007 0.34057 0.34215 0.34236 Eigenvalues --- 0.34380 0.34576 0.34781 0.35005 0.35043 Eigenvalues --- 0.35074 0.35096 0.35124 0.35154 0.35188 Eigenvalues --- 0.35242 0.35266 0.35268 0.35273 0.35283 Eigenvalues --- 0.35350 0.35461 0.35473 0.35492 0.35516 Eigenvalues --- 0.35623 0.35924 0.35979 0.36199 0.36409 Eigenvalues --- 0.36673 0.38197 0.40918 0.41378 0.41502 Eigenvalues --- 0.41868 0.41941 0.42075 0.42198 0.42265 Eigenvalues --- 0.42586 0.43235 0.44101 0.44858 0.45189 Eigenvalues --- 0.45264 0.45506 0.45573 0.45750 0.45764 Eigenvalues --- 0.45869 0.46063 0.46242 0.46280 0.46318 Eigenvalues --- 0.46370 0.46414 0.46563 0.46759 0.46780 Eigenvalues --- 0.47240 0.50975 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.21582548D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39573 -0.47687 -2.00000 0.56423 0.44799 RFO-DIIS coefs: 1.09410 -0.00960 -0.01558 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00524927 RMS(Int)= 0.00003408 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00003033 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52706 -0.00001 -0.00022 0.00027 0.00007 3.52712 R2 4.31076 0.00003 -0.00041 0.00030 -0.00014 4.31063 R3 3.45468 -0.00001 -0.00002 0.00004 0.00002 3.45470 R4 3.44999 0.00000 0.00012 -0.00012 0.00000 3.44999 R5 2.06852 -0.00001 -0.00002 0.00000 -0.00001 2.06851 R6 2.06722 0.00000 -0.00001 0.00001 -0.00000 2.06722 R7 2.90437 0.00001 0.00014 -0.00007 0.00008 2.90445 R8 2.07133 -0.00000 -0.00002 0.00000 -0.00002 2.07131 R9 2.07310 0.00002 0.00003 -0.00003 0.00001 2.07311 R10 2.90315 0.00000 0.00011 -0.00013 0.00006 2.90321 R11 2.06566 -0.00000 -0.00001 0.00003 0.00002 2.06568 R12 2.06766 -0.00000 0.00001 -0.00003 -0.00002 2.06763 R13 3.52749 -0.00002 -0.00024 -0.00008 -0.00030 3.52719 R14 4.50145 -0.00004 -0.00054 0.00049 -0.00009 4.50136 R15 3.45040 0.00003 0.00015 0.00005 0.00020 3.45061 R16 3.45452 -0.00003 0.00013 -0.00010 0.00003 3.45455 R17 3.86101 0.00003 -0.00013 0.00018 0.00006 3.86107 R18 4.74750 -0.00000 0.00009 0.00000 0.00010 4.74759 R19 2.64711 -0.00003 0.00003 -0.00005 -0.00002 2.64709 R20 2.65111 0.00000 -0.00003 0.00005 0.00002 2.65113 R21 2.63599 0.00000 -0.00002 0.00003 0.00000 2.63600 R22 2.05066 -0.00001 -0.00001 0.00001 -0.00000 2.05066 R23 2.63448 0.00000 -0.00001 -0.00000 -0.00001 2.63446 R24 2.05411 0.00000 0.00001 0.00002 0.00003 2.05414 R25 2.63832 -0.00002 0.00001 -0.00003 -0.00002 2.63829 R26 2.05196 -0.00000 -0.00002 0.00002 0.00000 2.05197 R27 2.63832 0.00002 0.00001 0.00000 0.00002 2.63834 R28 2.05164 0.00000 0.00000 -0.00000 -0.00000 2.05164 R29 2.05191 0.00000 0.00001 -0.00001 0.00000 2.05191 R30 2.64995 -0.00001 0.00002 -0.00004 -0.00001 2.64994 R31 2.65195 0.00002 0.00003 -0.00003 0.00000 2.65195 R32 2.63554 -0.00000 0.00001 -0.00000 0.00001 2.63555 R33 2.05076 -0.00000 -0.00007 0.00007 0.00000 2.05077 R34 2.63219 -0.00000 0.00001 -0.00002 -0.00001 2.63218 R35 2.04764 0.00000 -0.00001 -0.00001 -0.00002 2.04762 R36 2.63658 -0.00001 -0.00001 0.00001 -0.00000 2.63657 R37 2.05185 0.00000 -0.00000 0.00000 -0.00000 2.05185 R38 2.63742 -0.00000 -0.00001 0.00002 0.00001 2.63743 R39 2.05096 0.00000 0.00000 -0.00000 0.00000 2.05097 R40 2.05185 0.00000 0.00001 -0.00001 0.00000 2.05185 R41 2.65184 -0.00001 -0.00007 0.00008 0.00001 2.65185 R42 2.64612 0.00001 0.00006 -0.00012 -0.00006 2.64606 R43 2.63273 0.00000 0.00004 -0.00006 -0.00002 2.63271 R44 2.05331 -0.00000 0.00002 0.00000 0.00003 2.05334 R45 2.63569 -0.00000 -0.00002 0.00004 0.00002 2.63571 R46 2.04727 0.00001 -0.00002 0.00001 -0.00001 2.04727 R47 2.63880 -0.00000 -0.00002 0.00004 0.00002 2.63882 R48 2.05227 0.00000 0.00000 -0.00000 -0.00000 2.05227 R49 2.63604 -0.00000 0.00000 -0.00004 -0.00003 2.63601 R50 2.05168 0.00000 0.00000 -0.00000 -0.00000 2.05168 R51 2.05178 0.00000 0.00001 -0.00001 0.00000 2.05178 R52 2.65319 -0.00002 -0.00002 -0.00006 -0.00008 2.65311 R53 2.64565 -0.00001 0.00007 -0.00001 0.00006 2.64571 R54 2.63191 0.00001 0.00003 -0.00001 0.00002 2.63193 R55 2.05299 -0.00000 -0.00005 0.00003 -0.00002 2.05297 R56 2.63802 -0.00002 -0.00005 0.00003 -0.00002 2.63800 R57 2.04807 0.00001 0.00005 -0.00004 0.00001 2.04807 R58 2.64119 -0.00001 -0.00006 0.00004 -0.00003 2.64116 R59 2.05210 -0.00000 -0.00001 0.00001 0.00000 2.05211 R60 2.63509 0.00002 0.00001 0.00003 0.00004 2.63513 R61 2.05147 -0.00000 -0.00001 0.00001 -0.00000 2.05147 R62 2.05223 0.00000 0.00001 -0.00000 0.00000 2.05224 R63 2.64220 -0.00004 -0.00004 -0.00004 -0.00008 2.64212 R64 2.64454 -0.00001 0.00003 -0.00001 0.00001 2.64455 R65 2.64430 0.00002 0.00004 0.00002 0.00006 2.64435 R66 2.05003 -0.00003 0.00000 -0.00000 -0.00000 2.05003 R67 2.63897 -0.00002 -0.00001 -0.00002 -0.00004 2.63893 R68 2.05294 -0.00001 0.00001 -0.00003 -0.00001 2.05293 R69 2.63764 -0.00000 -0.00001 -0.00002 -0.00004 2.63761 R70 2.05463 0.00000 0.00003 -0.00003 -0.00000 2.05463 R71 2.63865 -0.00001 0.00002 -0.00001 0.00001 2.63866 R72 2.05428 -0.00000 -0.00001 0.00001 0.00000 2.05429 R73 2.05306 0.00000 0.00001 -0.00001 -0.00000 2.05306 A1 2.03599 -0.00000 -0.00017 0.00011 -0.00011 2.03588 A2 1.76506 -0.00001 0.00018 -0.00035 -0.00019 1.76487 A3 1.81012 -0.00001 0.00009 -0.00007 0.00008 1.81020 A4 1.92592 0.00001 0.00011 0.00017 0.00031 1.92623 A5 2.04743 0.00001 0.00015 -0.00013 0.00002 2.04745 A6 1.85006 -0.00001 -0.00039 0.00025 -0.00015 1.84991 A7 1.84845 -0.00000 -0.00023 -0.00012 -0.00035 1.84810 A8 1.86988 0.00000 0.00010 -0.00006 0.00002 1.86990 A9 2.02914 -0.00000 -0.00007 0.00024 0.00021 2.02935 A10 1.85852 0.00000 0.00006 0.00003 0.00010 1.85861 A11 1.91030 0.00000 -0.00002 -0.00004 -0.00010 1.91020 A12 1.93827 -0.00000 0.00015 -0.00007 0.00010 1.93837 A13 1.88692 0.00000 0.00005 -0.00005 -0.00000 1.88691 A14 1.93408 0.00001 0.00017 -0.00010 0.00008 1.93416 A15 1.97233 -0.00002 -0.00025 0.00003 -0.00022 1.97211 A16 1.85448 -0.00001 -0.00011 0.00007 -0.00003 1.85445 A17 1.89157 0.00000 0.00020 0.00000 0.00021 1.89177 A18 1.91986 0.00001 -0.00006 0.00004 -0.00001 1.91984 A19 1.92615 0.00000 0.00024 0.00004 0.00028 1.92643 A20 1.91583 0.00001 0.00002 0.00002 0.00005 1.91588 A21 1.97367 -0.00002 -0.00053 0.00000 -0.00053 1.97315 A22 1.86671 -0.00001 -0.00010 -0.00002 -0.00012 1.86659 A23 1.88125 0.00000 0.00028 0.00005 0.00032 1.88157 A24 1.89677 0.00001 0.00011 -0.00010 0.00001 1.89678 A25 2.04537 0.00003 0.00005 -0.00019 -0.00018 2.04519 A26 1.80846 -0.00000 -0.00042 0.00014 -0.00022 1.80824 A27 1.77974 -0.00001 -0.00021 -0.00003 -0.00022 1.77952 A28 1.93900 -0.00001 0.00287 -0.00133 0.00156 1.94055 A29 2.01794 -0.00004 -0.00273 0.00179 -0.00092 2.01702 A30 1.85032 0.00005 0.00043 -0.00047 -0.00007 1.85024 A31 1.68937 -0.00002 0.00032 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2.62892 -0.00000 0.00235 0.00121 0.00356 2.63248 D53 -1.51207 -0.00001 0.00576 -0.00050 0.00527 -1.50680 D54 0.40729 0.00004 0.00602 -0.00097 0.00505 0.41234 D55 -1.63706 -0.00001 0.00244 0.00116 0.00359 -1.63347 D56 0.50513 -0.00001 0.00585 -0.00055 0.00531 0.51044 D57 2.42449 0.00004 0.00611 -0.00102 0.00508 2.42958 D58 0.13745 0.00001 -0.00245 -0.00036 -0.00277 0.13468 D59 -2.66556 0.00001 0.03780 -0.03183 0.00600 -2.65956 D60 -3.11172 0.00002 -0.00100 -0.00057 -0.00151 -3.11323 D61 -1.93616 0.00001 -0.00426 0.00065 -0.00359 -1.93975 D62 1.54402 0.00001 0.03599 -0.03082 0.00518 1.54920 D63 1.09786 0.00002 -0.00281 0.00044 -0.00233 1.09553 D64 2.23760 -0.00001 -0.00505 0.00101 -0.00404 2.23355 D65 -0.56541 -0.00002 0.03520 -0.03047 0.00473 -0.56068 D66 -1.01157 -0.00000 -0.00360 0.00080 -0.00279 -1.01436 D67 -0.92403 -0.00002 -0.00053 -0.00055 -0.00106 -0.92510 D68 2.34705 -0.00001 -0.00106 -0.00072 -0.00175 2.34529 D69 1.28702 -0.00000 0.00098 -0.00148 -0.00051 1.28651 D70 -1.72508 0.00001 0.00045 -0.00164 -0.00121 -1.72629 D71 -2.79071 -0.00003 -0.00029 -0.00042 -0.00071 -2.79142 D72 0.48038 -0.00002 -0.00082 -0.00058 -0.00140 0.47897 D73 -0.98068 0.00000 -0.00147 0.00208 0.00056 -0.98012 D74 2.13130 -0.00000 -0.00188 0.00246 0.00054 2.13184 D75 3.06331 0.00000 0.00034 0.00119 0.00157 3.06488 D76 -0.10789 -0.00000 -0.00006 0.00157 0.00154 -0.10635 D77 0.90662 0.00001 -0.00187 0.00207 0.00022 0.90684 D78 -2.26458 0.00001 -0.00228 0.00246 0.00019 -2.26439 D79 1.42909 0.00002 0.00081 -0.00138 -0.00055 1.42855 D80 -1.69963 0.00000 0.00034 -0.00084 -0.00048 -1.70011 D81 -2.04968 0.00002 -0.03922 0.02996 -0.00926 -2.05894 D82 1.10478 0.00001 -0.03969 0.03050 -0.00919 1.09559 D83 -1.60359 0.00001 -0.00044 -0.00129 -0.00175 -1.60534 D84 1.55087 -0.00001 -0.00091 -0.00076 -0.00168 1.54919 D85 3.07202 0.00000 0.00034 -0.00029 0.00005 3.07207 D86 -0.08577 0.00000 0.00050 -0.00050 -0.00001 -0.08578 D87 0.00491 0.00000 -0.00005 0.00014 0.00008 0.00500 D88 3.13031 0.00001 0.00011 -0.00008 0.00002 3.13034 D89 -3.06832 0.00000 -0.00036 0.00032 -0.00004 -3.06836 D90 0.09274 0.00000 -0.00039 0.00060 0.00022 0.09296 D91 0.00197 -0.00000 0.00000 -0.00007 -0.00007 0.00190 D92 -3.12016 -0.00000 -0.00002 0.00021 0.00019 -3.11997 D93 -0.00704 -0.00000 0.00007 -0.00011 -0.00004 -0.00708 D94 3.13250 -0.00000 0.00003 -0.00008 -0.00005 3.13245 D95 -3.13244 -0.00000 -0.00009 0.00011 0.00002 -3.13242 D96 0.00710 -0.00000 -0.00013 0.00014 0.00001 0.00711 D97 -0.00674 -0.00000 0.00003 -0.00001 0.00002 -0.00672 D98 -3.13344 -0.00000 -0.00003 0.00017 0.00013 -3.13331 D99 3.11521 -0.00000 0.00005 -0.00029 -0.00024 3.11496 D100 -0.01150 0.00000 -0.00002 -0.00011 -0.00013 -0.01163 D101 0.00226 -0.00000 -0.00004 0.00002 -0.00001 0.00225 D102 3.13765 0.00000 -0.00010 0.00009 -0.00001 3.13764 D103 -3.13727 -0.00000 0.00001 -0.00001 0.00000 -3.13727 D104 -0.00189 -0.00000 -0.00006 0.00006 0.00001 -0.00188 D105 0.00463 0.00000 -0.00001 0.00004 0.00002 0.00465 D106 -3.13075 0.00000 0.00005 -0.00003 0.00002 -3.13074 D107 3.13124 0.00000 0.00005 -0.00014 -0.00009 3.13115 D108 -0.00414 -0.00000 0.00011 -0.00021 -0.00010 -0.00423 D109 -3.06580 -0.00000 -0.00041 0.00034 -0.00007 -3.06587 D110 0.06527 0.00000 -0.00025 0.00027 0.00002 0.06529 D111 -0.01454 0.00000 0.00017 -0.00008 0.00009 -0.01445 D112 3.11652 0.00001 0.00034 -0.00015 0.00018 3.11671 D113 3.07250 -0.00000 0.00048 -0.00045 0.00002 3.07252 D114 -0.04941 0.00001 0.00028 -0.00031 -0.00003 -0.04944 D115 0.02109 -0.00001 -0.00011 -0.00004 -0.00015 0.02094 D116 -3.10081 0.00000 -0.00031 0.00011 -0.00020 -3.10101 D117 0.00020 -0.00000 -0.00009 0.00009 0.00000 0.00020 D118 3.14141 -0.00000 -0.00004 0.00002 -0.00002 3.14140 D119 -3.13102 -0.00000 -0.00025 0.00016 -0.00009 -3.13111 D120 0.01019 -0.00001 -0.00020 0.00009 -0.00011 0.01008 D121 -0.01340 0.00000 -0.00004 0.00015 0.00011 -0.01329 D122 -3.13611 0.00000 -0.00017 0.00020 0.00003 -3.13608 D123 3.10860 -0.00001 0.00015 0.00001 0.00016 3.10877 D124 -0.01411 -0.00001 0.00003 0.00005 0.00008 -0.01403 D125 0.00772 -0.00000 -0.00007 0.00002 -0.00004 0.00768 D126 3.14088 -0.00000 0.00010 -0.00012 -0.00002 3.14085 D127 -3.13349 -0.00000 -0.00011 0.00009 -0.00002 -3.13351 D128 -0.00034 -0.00000 0.00005 -0.00006 -0.00000 -0.00034 D129 -0.00112 0.00000 0.00013 -0.00015 -0.00002 -0.00114 D130 -3.13427 0.00000 -0.00004 0.00000 -0.00003 -3.13430 D131 3.12139 0.00000 0.00026 -0.00019 0.00007 3.12146 D132 -0.01176 0.00000 0.00009 -0.00004 0.00005 -0.01171 D133 -3.04081 0.00001 -0.00055 -0.00016 -0.00071 -3.04151 D134 0.07990 0.00000 -0.00032 -0.00028 -0.00059 0.07931 D135 -0.02606 -0.00000 -0.00004 0.00002 -0.00002 -0.02609 D136 3.09465 -0.00001 0.00019 -0.00010 0.00009 3.09474 D137 3.03764 -0.00001 0.00063 0.00008 0.00070 3.03834 D138 -0.08869 -0.00001 0.00031 0.00021 0.00051 -0.08817 D139 0.02572 0.00001 0.00008 -0.00006 0.00002 0.02574 D140 -3.10061 0.00001 -0.00024 0.00007 -0.00017 -3.10077 D141 0.00988 -0.00000 -0.00002 0.00002 -0.00000 0.00988 D142 -3.13719 -0.00000 0.00004 -0.00006 -0.00003 -3.13722 D143 -3.11105 0.00000 -0.00026 0.00014 -0.00011 -3.11117 D144 0.02506 0.00000 -0.00020 0.00006 -0.00014 0.02492 D145 -0.00934 -0.00000 -0.00005 0.00006 0.00001 -0.00933 D146 -3.14097 -0.00000 -0.00008 0.00006 -0.00002 -3.14099 D147 3.11694 -0.00000 0.00027 -0.00008 0.00020 3.11714 D148 -0.01469 -0.00000 0.00024 -0.00007 0.00016 -0.01453 D149 0.00680 0.00000 0.00005 -0.00002 0.00003 0.00683 D150 3.13819 -0.00000 0.00004 -0.00003 0.00001 3.13820 D151 -3.12929 0.00000 -0.00000 0.00006 0.00006 -3.12923 D152 0.00211 -0.00000 -0.00002 0.00005 0.00003 0.00214 D153 -0.00708 -0.00000 -0.00002 -0.00002 -0.00003 -0.00711 D154 -3.13847 0.00000 -0.00000 -0.00001 -0.00001 -3.13848 D155 3.12449 -0.00000 0.00002 -0.00002 -0.00000 3.12449 D156 -0.00689 0.00000 0.00003 -0.00001 0.00002 -0.00687 D157 3.10734 0.00000 -0.00038 0.00044 0.00006 3.10740 D158 -0.05387 0.00000 -0.00044 0.00043 -0.00000 -0.05387 D159 -0.00466 0.00001 0.00003 0.00005 0.00008 -0.00457 D160 3.11732 0.00001 -0.00003 0.00005 0.00002 3.11734 D161 -3.10081 -0.00000 0.00041 -0.00041 0.00001 -3.10081 D162 0.07977 -0.00001 -0.00018 0.00013 -0.00005 0.07972 D163 0.01161 -0.00001 0.00002 -0.00004 -0.00002 0.01159 D164 -3.09100 -0.00001 -0.00057 0.00050 -0.00008 -3.09107 D165 -0.00471 -0.00000 -0.00002 -0.00007 -0.00009 -0.00480 D166 3.13324 -0.00000 0.00006 -0.00008 -0.00003 3.13322 D167 -3.12676 -0.00000 0.00004 -0.00006 -0.00002 -3.12678 D168 0.01120 -0.00000 0.00012 -0.00008 0.00004 0.01123 D169 -0.00924 0.00000 -0.00008 0.00004 -0.00004 -0.00928 D170 -3.13788 0.00000 -0.00001 -0.00000 -0.00002 -3.13790 D171 3.09290 0.00000 0.00052 -0.00050 0.00002 3.09292 D172 -0.03574 0.00000 0.00059 -0.00054 0.00004 -0.03570 D173 0.00716 -0.00000 -0.00004 0.00006 0.00003 0.00719 D174 3.14154 0.00000 -0.00002 0.00008 0.00006 -3.14158 D175 -3.13078 -0.00000 -0.00012 0.00008 -0.00004 -3.13082 D176 0.00360 -0.00000 -0.00010 0.00010 -0.00000 0.00359 D177 -0.00019 0.00000 0.00009 -0.00005 0.00004 -0.00016 D178 -3.13456 0.00000 0.00007 -0.00007 0.00000 -3.13456 D179 3.12837 0.00000 0.00002 -0.00001 0.00001 3.12839 D180 -0.00599 0.00000 0.00001 -0.00003 -0.00002 -0.00602 D181 -3.10911 -0.00001 -0.00040 0.00031 -0.00010 -3.10921 D182 0.01681 0.00000 -0.00031 -0.00000 -0.00032 0.01649 D183 0.01954 0.00000 0.00006 -0.00023 -0.00017 0.01938 D184 -3.13773 0.00002 0.00015 -0.00054 -0.00039 -3.13811 D185 3.11638 0.00001 0.00035 -0.00032 0.00003 3.11641 D186 -0.01207 0.00001 0.00036 -0.00033 0.00004 -0.01204 D187 -0.01288 -0.00000 -0.00011 0.00019 0.00009 -0.01279 D188 -3.14134 -0.00000 -0.00009 0.00019 0.00009 -3.14124 D189 -0.00868 0.00000 0.00011 0.00000 0.00012 -0.00857 D190 3.13352 0.00001 -0.00004 0.00006 0.00002 3.13354 D191 -3.13478 -0.00001 0.00002 0.00031 0.00033 -3.13445 D192 0.00743 -0.00001 -0.00013 0.00037 0.00024 0.00766 D193 -0.00474 0.00000 -0.00002 0.00006 0.00004 -0.00470 D194 -3.13784 0.00000 0.00004 0.00003 0.00007 -3.13777 D195 3.12382 0.00000 -0.00004 0.00007 0.00003 3.12385 D196 -0.00929 0.00000 0.00002 0.00004 0.00006 -0.00922 D197 -0.00911 -0.00001 -0.00024 0.00026 0.00001 -0.00910 D198 3.13963 -0.00000 0.00010 -0.00017 -0.00007 3.13956 D199 3.13186 -0.00001 -0.00009 0.00020 0.00011 3.13197 D200 -0.00258 -0.00000 0.00025 -0.00023 0.00003 -0.00255 D201 0.01576 0.00000 0.00020 -0.00029 -0.00009 0.01567 D202 -3.13298 -0.00000 -0.00014 0.00014 -0.00001 -3.13299 D203 -3.13435 0.00000 0.00013 -0.00026 -0.00012 -3.13448 D204 0.00009 -0.00000 -0.00021 0.00017 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.026403 0.001800 NO RMS Displacement 0.005249 0.001200 NO Predicted change in Energy=-1.716443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487729 -0.201703 -1.134563 2 6 0 -0.824265 -0.408314 -2.866860 3 1 0 -0.636327 -1.479616 -2.989978 4 1 0 -1.635619 -0.154262 -3.555217 5 6 0 0.452846 0.377354 -3.204475 6 1 0 0.529393 0.450719 -4.295426 7 1 0 0.387352 1.406915 -2.831363 8 6 0 1.728512 -0.293916 -2.673127 9 1 0 2.608074 0.095507 -3.192366 10 1 0 1.691074 -1.369257 -2.871601 11 15 0 1.983935 -0.032448 -0.842762 12 46 0 0.036680 0.270872 0.495222 13 6 0 -2.238744 -1.843392 -0.846518 14 6 0 -3.472182 -2.210280 -1.399881 15 6 0 -1.501060 -2.786697 -0.115644 16 6 0 -3.963187 -3.503255 -1.218486 17 1 0 -4.053593 -1.483327 -1.957625 18 6 0 -1.991446 -4.080309 0.056398 19 1 0 -0.553715 -2.494643 0.330245 20 6 0 -3.224080 -4.439028 -0.492389 21 1 0 -4.923940 -3.779057 -1.642707 22 1 0 -1.417204 -4.801296 0.630095 23 1 0 -3.610853 -5.443577 -0.349916 24 6 0 -2.881179 0.959750 -1.340336 25 6 0 -2.824389 1.970736 -2.310432 26 6 0 -3.971285 0.918103 -0.457543 27 6 0 -3.847416 2.913548 -2.408558 28 1 0 -1.980017 2.036880 -2.988932 29 6 0 -4.994081 1.857508 -0.564986 30 1 0 -4.012421 0.166661 0.322030 31 6 0 -4.936711 2.855787 -1.538659 32 1 0 -3.791364 3.691458 -3.163978 33 1 0 -5.828057 1.815557 0.128306 34 1 0 -5.732911 3.590134 -1.614478 35 6 0 2.917283 -1.513462 -0.323462 36 6 0 2.411789 -2.783917 -0.639164 37 6 0 4.038193 -1.410866 0.509424 38 6 0 3.035258 -3.932309 -0.156049 39 1 0 1.517272 -2.882212 -1.248124 40 6 0 4.659495 -2.562818 0.991437 41 1 0 4.412989 -0.433805 0.789717 42 6 0 4.164530 -3.823654 0.658123 43 1 0 2.637051 -4.910093 -0.410598 44 1 0 5.527666 -2.472184 1.637046 45 1 0 4.649540 -4.717742 1.037905 46 6 0 3.179452 1.350334 -0.820854 47 6 0 4.407325 1.254155 -1.494800 48 6 0 2.851747 2.535879 -0.152100 49 6 0 5.290866 2.330751 -1.503403 50 1 0 4.680432 0.330629 -1.997539 51 6 0 3.736016 3.615915 -0.169850 52 1 0 1.924956 2.591950 0.406940 53 6 0 4.952891 3.515454 -0.843359 54 1 0 6.242132 2.246100 -2.020282 55 1 0 3.475886 4.530413 0.354113 56 1 0 5.642046 4.354744 -0.850262 57 6 0 -1.584497 0.578930 1.700009 58 6 0 -2.272189 -0.462475 2.330384 59 6 0 -2.030535 1.892234 1.886303 60 6 0 -3.400534 -0.197915 3.114587 61 1 0 -1.945041 -1.489164 2.204933 62 6 0 -3.151654 2.159523 2.674817 63 1 0 -1.510658 2.715953 1.405265 64 6 0 -3.847015 1.113513 3.284771 65 1 0 -3.928612 -1.019708 3.592008 66 1 0 -3.486154 3.185548 2.805697 67 1 0 -4.724116 1.319210 3.891989 68 35 0 1.528452 0.564929 2.495195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142935 0.0700705 0.0637170 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.3365989108 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.1146846323 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25039 LenP2D= 76361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000632 -0.000090 -0.000307 Ang= -0.08 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240554 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25039 LenP2D= 76361. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002340 -0.000003116 0.000023977 2 6 0.000010209 -0.000008824 -0.000002163 3 1 0.000002284 0.000005219 -0.000003665 4 1 -0.000004283 0.000011365 0.000002997 5 6 -0.000006755 -0.000008051 -0.000020671 6 1 0.000003364 0.000003867 -0.000006981 7 1 -0.000001041 0.000019828 -0.000009885 8 6 0.000000617 0.000009894 -0.000002903 9 1 0.000003436 -0.000005874 -0.000001073 10 1 0.000007177 0.000001479 0.000004272 11 15 -0.000026848 -0.000163379 0.000008205 12 46 -0.000057637 0.000285189 -0.000085799 13 6 0.000000052 0.000010683 0.000019433 14 6 -0.000026930 -0.000006008 -0.000025407 15 6 -0.000002385 -0.000012782 0.000002636 16 6 0.000006297 -0.000007892 0.000009849 17 1 -0.000014667 -0.000007662 0.000008762 18 6 -0.000004556 0.000006316 0.000004598 19 1 -0.000007674 0.000012390 0.000005191 20 6 0.000021272 0.000007658 0.000010138 21 1 -0.000003965 0.000002101 0.000000443 22 1 -0.000005806 -0.000000476 0.000005773 23 1 -0.000003852 -0.000001553 0.000001791 24 6 -0.000011340 -0.000008935 0.000009317 25 6 0.000007792 0.000003715 -0.000001236 26 6 0.000004485 0.000006646 0.000004523 27 6 0.000008729 -0.000008079 -0.000001135 28 1 0.000003814 -0.000013281 0.000004455 29 6 0.000003291 -0.000003289 -0.000003954 30 1 0.000005611 -0.000010216 -0.000025426 31 6 -0.000005512 -0.000001000 -0.000004938 32 1 0.000003288 -0.000000903 -0.000002593 33 1 0.000004839 -0.000004545 0.000005786 34 1 0.000001799 -0.000002713 -0.000002126 35 6 0.000022814 0.000021678 0.000060621 36 6 0.000008718 0.000005198 -0.000033535 37 6 -0.000005266 -0.000017891 0.000008169 38 6 -0.000005731 -0.000004623 -0.000004041 39 1 0.000000827 -0.000004577 -0.000001520 40 6 0.000000783 0.000010181 -0.000001077 41 1 -0.000006926 0.000002826 -0.000013707 42 6 0.000000163 -0.000001062 0.000007414 43 1 -0.000000643 0.000006053 0.000004450 44 1 -0.000002172 0.000002769 -0.000000140 45 1 -0.000002983 0.000002916 0.000000316 46 6 0.000022442 0.000024220 -0.000016348 47 6 -0.000005137 0.000013604 -0.000007298 48 6 -0.000005129 -0.000004646 -0.000007230 49 6 -0.000006452 0.000014638 -0.000014668 50 1 0.000001199 0.000012288 0.000003064 51 6 0.000014872 -0.000010208 0.000002732 52 1 0.000026544 -0.000005530 0.000021549 53 6 -0.000004627 -0.000002566 0.000010019 54 1 0.000003104 0.000003845 -0.000004360 55 1 0.000000041 0.000001305 -0.000002012 56 1 0.000002926 0.000000615 -0.000005021 57 6 0.000030629 -0.000178708 0.000081934 58 6 0.000018619 0.000017855 0.000013415 59 6 0.000007457 0.000000318 -0.000005624 60 6 -0.000005814 -0.000003096 -0.000000782 61 1 -0.000013966 0.000005197 -0.000042782 62 6 -0.000015669 0.000010745 -0.000006617 63 1 -0.000005441 -0.000009920 0.000006696 64 6 0.000000813 -0.000000238 0.000010801 65 1 0.000000994 -0.000008586 -0.000001481 66 1 0.000003289 -0.000006839 0.000000763 67 1 0.000001478 -0.000007839 0.000000108 68 35 0.000005478 0.000002306 0.000004002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285189 RMS 0.000029855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101255 RMS 0.000014935 Search for a local minimum. Step number 95 out of a maximum of 408 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 88 89 90 91 92 93 94 95 DE= -2.02D-06 DEPred=-1.72D-07 R= 1.18D+01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.8516D-01 7.3829D-02 Trust test= 1.18D+01 RLast= 2.46D-02 DXMaxT set to 1.10D-01 ITU= 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 -1 ITU= -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 -1 ITU= 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00058 0.00105 0.00237 0.00439 Eigenvalues --- 0.00590 0.00750 0.00882 0.01134 0.01308 Eigenvalues --- 0.01474 0.01596 0.01629 0.01745 0.01834 Eigenvalues --- 0.01942 0.02010 0.02021 0.02034 0.02057 Eigenvalues --- 0.02077 0.02085 0.02093 0.02102 0.02109 Eigenvalues --- 0.02115 0.02117 0.02123 0.02127 0.02134 Eigenvalues --- 0.02135 0.02135 0.02138 0.02143 0.02143 Eigenvalues --- 0.02147 0.02150 0.02152 0.02155 0.02157 Eigenvalues --- 0.02163 0.02165 0.02178 0.02178 0.02186 Eigenvalues --- 0.02190 0.02205 0.02220 0.02248 0.02266 Eigenvalues --- 0.02314 0.02410 0.02471 0.02509 0.02558 Eigenvalues --- 0.02891 0.03223 0.03543 0.03998 0.04420 Eigenvalues --- 0.04632 0.04834 0.05084 0.05770 0.06094 Eigenvalues --- 0.06929 0.07475 0.08091 0.08318 0.08599 Eigenvalues --- 0.08947 0.09306 0.09387 0.10357 0.11108 Eigenvalues --- 0.12304 0.13128 0.14001 0.14424 0.15088 Eigenvalues --- 0.15562 0.15762 0.15789 0.15916 0.15940 Eigenvalues --- 0.15977 0.15987 0.15989 0.15993 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16026 0.16033 0.16082 0.16095 0.16127 Eigenvalues --- 0.16168 0.16298 0.16321 0.16385 0.16835 Eigenvalues --- 0.17062 0.17450 0.17772 0.20441 0.21071 Eigenvalues --- 0.21595 0.21865 0.21955 0.21979 0.22008 Eigenvalues --- 0.22028 0.22040 0.22056 0.22086 0.22092 Eigenvalues --- 0.22124 0.22454 0.22971 0.23032 0.23511 Eigenvalues --- 0.23600 0.23633 0.24248 0.24953 0.25107 Eigenvalues --- 0.25639 0.26483 0.27512 0.28059 0.29617 Eigenvalues --- 0.33233 0.34051 0.34063 0.34225 0.34236 Eigenvalues --- 0.34376 0.34577 0.34781 0.35005 0.35043 Eigenvalues --- 0.35075 0.35096 0.35124 0.35153 0.35188 Eigenvalues --- 0.35242 0.35266 0.35268 0.35273 0.35283 Eigenvalues --- 0.35344 0.35462 0.35473 0.35493 0.35517 Eigenvalues --- 0.35618 0.35918 0.35989 0.36218 0.36406 Eigenvalues --- 0.36664 0.38606 0.40914 0.41425 0.41573 Eigenvalues --- 0.41862 0.41920 0.42078 0.42210 0.42281 Eigenvalues --- 0.42584 0.43245 0.44093 0.44817 0.45223 Eigenvalues --- 0.45317 0.45489 0.45573 0.45762 0.45800 Eigenvalues --- 0.45964 0.46072 0.46242 0.46310 0.46371 Eigenvalues --- 0.46408 0.46463 0.46613 0.46761 0.46794 Eigenvalues --- 0.47291 0.50967 1.18928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.89487805D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47754 0.58087 -0.16638 -2.00000 0.74116 RFO-DIIS coefs: 0.18507 1.18175 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00157824 RMS(Int)= 0.00003430 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52712 -0.00001 -0.00022 0.00026 0.00005 3.52717 R2 4.31063 0.00001 -0.00017 0.00012 -0.00008 4.31054 R3 3.45470 -0.00001 -0.00003 0.00003 0.00000 3.45471 R4 3.44999 0.00000 0.00010 -0.00010 0.00001 3.45000 R5 2.06851 -0.00001 -0.00000 -0.00001 -0.00001 2.06850 R6 2.06722 0.00000 -0.00000 -0.00000 -0.00001 2.06721 R7 2.90445 -0.00000 0.00007 -0.00009 -0.00001 2.90444 R8 2.07131 -0.00000 -0.00000 -0.00001 -0.00001 2.07131 R9 2.07311 0.00002 0.00002 -0.00002 0.00000 2.07311 R10 2.90321 -0.00000 0.00002 -0.00008 0.00002 2.90323 R11 2.06568 -0.00001 -0.00001 0.00001 0.00000 2.06568 R12 2.06763 0.00001 0.00002 -0.00002 -0.00000 2.06763 R13 3.52719 -0.00001 -0.00004 -0.00005 -0.00008 3.52711 R14 4.50136 -0.00005 -0.00040 0.00039 -0.00006 4.50130 R15 3.45061 -0.00000 -0.00002 0.00010 0.00007 3.45068 R16 3.45455 -0.00001 0.00005 -0.00001 0.00005 3.45459 R17 3.86107 0.00002 -0.00014 0.00017 0.00003 3.86110 R18 4.74759 -0.00001 0.00001 -0.00005 -0.00004 4.74756 R19 2.64709 -0.00003 0.00003 -0.00002 0.00000 2.64710 R20 2.65113 -0.00000 -0.00004 0.00004 -0.00000 2.65113 R21 2.63600 0.00000 -0.00003 0.00003 0.00000 2.63600 R22 2.05066 -0.00001 -0.00001 0.00001 0.00000 2.05066 R23 2.63446 0.00001 0.00001 -0.00001 0.00000 2.63447 R24 2.05414 0.00000 0.00000 -0.00001 -0.00000 2.05413 R25 2.63829 -0.00001 0.00002 -0.00002 -0.00000 2.63829 R26 2.05197 -0.00000 -0.00001 0.00001 -0.00000 2.05196 R27 2.63834 0.00002 0.00000 0.00000 0.00000 2.63834 R28 2.05164 0.00000 0.00000 -0.00000 0.00000 2.05164 R29 2.05191 0.00000 0.00001 -0.00001 0.00000 2.05191 R30 2.64994 -0.00001 0.00002 -0.00002 -0.00000 2.64993 R31 2.65195 0.00002 0.00002 -0.00002 -0.00000 2.65194 R32 2.63555 -0.00000 0.00000 -0.00000 0.00000 2.63555 R33 2.05077 -0.00000 -0.00005 0.00005 -0.00000 2.05076 R34 2.63218 0.00000 0.00001 -0.00001 -0.00000 2.63218 R35 2.04762 0.00001 0.00001 -0.00002 -0.00001 2.04762 R36 2.63657 -0.00001 -0.00001 0.00001 0.00000 2.63657 R37 2.05185 0.00000 -0.00000 -0.00000 -0.00000 2.05185 R38 2.63743 -0.00000 -0.00001 0.00001 0.00000 2.63743 R39 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R40 2.05185 0.00000 0.00001 -0.00000 0.00000 2.05186 R41 2.65185 -0.00001 -0.00008 0.00008 0.00000 2.65185 R42 2.64606 0.00002 0.00010 -0.00011 -0.00001 2.64605 R43 2.63271 0.00000 0.00005 -0.00005 -0.00000 2.63270 R44 2.05334 -0.00000 0.00001 -0.00001 -0.00000 2.05334 R45 2.63571 -0.00000 -0.00003 0.00004 0.00001 2.63571 R46 2.04727 0.00001 -0.00000 -0.00000 -0.00001 2.04726 R47 2.63882 -0.00000 -0.00003 0.00003 0.00000 2.63882 R48 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R49 2.63601 0.00000 0.00002 -0.00003 -0.00000 2.63601 R50 2.05168 0.00000 0.00000 -0.00000 0.00000 2.05168 R51 2.05178 0.00000 0.00000 -0.00000 0.00000 2.05178 R52 2.65311 0.00001 0.00002 -0.00002 0.00000 2.65311 R53 2.64571 -0.00003 0.00002 0.00000 0.00002 2.64573 R54 2.63193 0.00001 0.00002 -0.00001 0.00001 2.63194 R55 2.05297 0.00000 -0.00002 0.00002 -0.00001 2.05297 R56 2.63800 -0.00001 -0.00003 0.00002 -0.00001 2.63798 R57 2.04807 0.00001 0.00004 -0.00004 0.00000 2.04808 R58 2.64116 -0.00001 -0.00003 0.00001 -0.00001 2.64115 R59 2.05211 -0.00000 -0.00001 0.00001 -0.00000 2.05210 R60 2.63513 0.00001 -0.00001 0.00001 0.00000 2.63513 R61 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R62 2.05224 -0.00000 0.00000 -0.00000 0.00000 2.05224 R63 2.64212 -0.00002 0.00001 -0.00003 -0.00003 2.64209 R64 2.64455 0.00000 0.00002 -0.00001 0.00000 2.64455 R65 2.64435 0.00000 -0.00001 0.00003 0.00002 2.64438 R66 2.05003 -0.00003 -0.00000 -0.00000 -0.00000 2.05003 R67 2.63893 -0.00001 0.00001 -0.00001 -0.00001 2.63892 R68 2.05293 -0.00000 0.00002 -0.00002 0.00000 2.05293 R69 2.63761 0.00000 0.00001 -0.00003 -0.00001 2.63759 R70 2.05463 0.00000 0.00002 -0.00001 0.00001 2.05464 R71 2.63866 0.00000 0.00001 0.00001 0.00001 2.63867 R72 2.05429 -0.00000 -0.00001 0.00001 -0.00000 2.05428 R73 2.05306 0.00000 0.00001 -0.00000 0.00000 2.05306 A1 2.03588 0.00001 -0.00005 0.00029 0.00018 2.03606 A2 1.76487 -0.00002 0.00028 -0.00028 -0.00003 1.76483 A3 1.81020 0.00000 -0.00007 0.00001 0.00002 1.81022 A4 1.92623 0.00001 -0.00011 0.00011 0.00004 1.92627 A5 2.04745 -0.00002 0.00018 -0.00032 -0.00014 2.04731 A6 1.84991 0.00001 -0.00023 0.00018 -0.00006 1.84985 A7 1.84810 0.00000 0.00004 -0.00013 -0.00011 1.84799 A8 1.86990 0.00001 0.00006 -0.00006 -0.00001 1.86989 A9 2.02935 -0.00001 -0.00017 0.00024 0.00010 2.02945 A10 1.85861 -0.00000 -0.00001 0.00005 0.00004 1.85865 A11 1.91020 0.00000 0.00004 -0.00003 -0.00004 1.91016 A12 1.93837 -0.00000 0.00006 -0.00008 0.00000 1.93837 A13 1.88691 0.00000 0.00006 -0.00009 -0.00004 1.88687 A14 1.93416 0.00001 0.00011 -0.00009 0.00004 1.93420 A15 1.97211 -0.00002 -0.00007 -0.00001 -0.00008 1.97203 A16 1.85445 -0.00001 -0.00007 0.00004 -0.00003 1.85442 A17 1.89177 0.00000 0.00002 0.00009 0.00010 1.89188 A18 1.91984 0.00001 -0.00005 0.00006 0.00002 1.91986 A19 1.92643 0.00000 0.00004 0.00007 0.00011 1.92654 A20 1.91588 0.00000 -0.00003 0.00005 0.00003 1.91591 A21 1.97315 -0.00001 -0.00010 -0.00005 -0.00015 1.97300 A22 1.86659 -0.00000 0.00002 -0.00008 -0.00005 1.86653 A23 1.88157 -0.00000 0.00002 0.00006 0.00007 1.88164 A24 1.89678 0.00001 0.00006 -0.00006 -0.00000 1.89678 A25 2.04519 0.00002 0.00020 -0.00020 -0.00004 2.04514 A26 1.80824 -0.00000 -0.00020 -0.00003 -0.00017 1.80807 A27 1.77952 -0.00000 -0.00011 0.00007 -0.00003 1.77949 A28 1.94055 -0.00001 0.00158 -0.00113 0.00047 1.94102 A29 2.01702 -0.00005 -0.00187 0.00153 -0.00031 2.01671 A30 1.85024 0.00006 0.00043 -0.00032 0.00007 1.85032 A31 1.68968 -0.00002 0.00002 -0.00015 -0.00003 1.68965 A32 1.49300 -0.00003 -0.00038 0.00012 -0.00002 1.49298 A33 2.99889 -0.00000 0.00034 0.00003 0.00038 2.99927 A34 3.09791 0.00005 -0.00068 0.00052 0.00006 3.09796 A35 1.54744 0.00002 -0.00011 -0.00000 -0.00016 1.54728 A36 1.55488 0.00002 0.00062 -0.00013 0.00022 1.55509 A37 2.13494 -0.00003 -0.00010 0.00003 -0.00007 2.13487 A38 2.05995 0.00003 0.00008 -0.00002 0.00006 2.06001 A39 2.08598 -0.00000 0.00004 -0.00003 0.00001 2.08599 A40 2.09596 0.00002 -0.00001 0.00001 -0.00000 2.09596 A41 2.09365 -0.00001 -0.00003 0.00003 -0.00000 2.09365 A42 2.09346 -0.00001 0.00004 -0.00004 0.00000 2.09346 A43 2.09815 -0.00001 -0.00002 0.00002 -0.00000 2.09815 A44 2.08439 -0.00001 -0.00016 0.00013 -0.00003 2.08436 A45 2.10047 0.00002 0.00019 -0.00015 0.00004 2.10051 A46 2.09736 -0.00001 -0.00003 0.00002 -0.00001 2.09736 A47 2.08987 0.00000 0.00003 -0.00004 -0.00000 2.08987 A48 2.09595 0.00001 -0.00001 0.00001 0.00001 2.09596 A49 2.09494 0.00000 -0.00001 0.00001 -0.00000 2.09493 A50 2.08906 -0.00000 0.00002 -0.00001 0.00001 2.08908 A51 2.09909 -0.00000 -0.00001 -0.00000 -0.00001 2.09908 A52 2.09395 -0.00001 0.00003 -0.00003 0.00001 2.09395 A53 2.09412 0.00001 -0.00001 0.00001 0.00000 2.09413 A54 2.09510 0.00000 -0.00003 0.00002 -0.00001 2.09509 A55 2.10102 -0.00002 -0.00000 -0.00003 -0.00004 2.10098 A56 2.09799 0.00003 0.00007 -0.00005 0.00002 2.09801 A57 2.08064 -0.00001 -0.00003 0.00004 0.00001 2.08065 A58 2.10173 0.00001 0.00003 -0.00003 -0.00000 2.10173 A59 2.10363 -0.00002 -0.00004 0.00002 -0.00002 2.10361 A60 2.07778 0.00001 0.00001 0.00001 0.00002 2.07780 A61 2.09654 -0.00000 -0.00001 -0.00000 -0.00001 2.09653 A62 2.09746 0.00002 0.00003 -0.00003 -0.00000 2.09746 A63 2.08902 -0.00002 -0.00002 0.00003 0.00001 2.08903 A64 2.09536 0.00000 -0.00002 0.00001 -0.00001 2.09535 A65 2.08910 -0.00000 0.00002 -0.00002 0.00001 2.08911 A66 2.09872 -0.00000 -0.00001 0.00001 -0.00000 2.09872 A67 2.10137 0.00000 0.00002 -0.00002 0.00000 2.10137 A68 2.08163 -0.00000 -0.00001 0.00002 0.00001 2.08164 A69 2.10004 -0.00000 -0.00001 -0.00000 -0.00001 2.10003 A70 2.09056 -0.00000 0.00000 0.00001 0.00001 2.09057 A71 2.09551 -0.00000 0.00000 -0.00001 -0.00000 2.09551 A72 2.09708 0.00000 -0.00000 0.00000 -0.00000 2.09708 A73 2.07852 -0.00002 0.00029 -0.00037 -0.00008 2.07844 A74 2.11638 0.00002 -0.00025 0.00035 0.00010 2.11648 A75 2.08118 -0.00001 -0.00004 0.00005 0.00001 2.08119 A76 2.10256 0.00001 -0.00000 -0.00001 -0.00001 2.10255 A77 2.09963 0.00000 0.00021 -0.00020 0.00001 2.09964 A78 2.08081 -0.00001 -0.00020 0.00020 0.00000 2.08082 A79 2.09629 0.00000 0.00004 -0.00004 0.00000 2.09629 A80 2.09084 0.00001 0.00002 -0.00002 0.00000 2.09084 A81 2.09596 -0.00001 -0.00006 0.00005 -0.00001 2.09595 A82 2.09434 0.00000 0.00004 -0.00004 0.00000 2.09435 A83 2.09068 -0.00000 -0.00008 0.00008 0.00001 2.09069 A84 2.09814 0.00000 0.00003 -0.00004 -0.00001 2.09813 A85 2.10121 0.00000 -0.00001 0.00001 -0.00001 2.10120 A86 2.08606 -0.00000 -0.00000 0.00001 0.00000 2.08606 A87 2.09588 -0.00000 0.00002 -0.00001 0.00001 2.09589 A88 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0.00000 0.00008 -0.00010 -0.00002 -3.13458 D179 3.12839 0.00000 0.00003 0.00001 0.00004 3.12843 D180 -0.00602 0.00000 0.00004 -0.00004 -0.00000 -0.00602 D181 -3.10921 -0.00000 -0.00034 0.00033 -0.00001 -3.10922 D182 0.01649 0.00001 -0.00011 0.00012 0.00001 0.01650 D183 0.01938 0.00000 0.00013 -0.00014 -0.00001 0.01937 D184 -3.13811 0.00002 0.00036 -0.00034 0.00002 -3.13809 D185 3.11641 0.00000 0.00036 -0.00040 -0.00003 3.11638 D186 -0.01204 0.00000 0.00043 -0.00047 -0.00004 -0.01208 D187 -0.01279 -0.00000 -0.00009 0.00004 -0.00004 -0.01284 D188 -3.14124 -0.00000 -0.00002 -0.00003 -0.00005 -3.14129 D189 -0.00857 0.00000 -0.00001 0.00007 0.00006 -0.00851 D190 3.13354 0.00001 -0.00005 0.00006 0.00002 3.13356 D191 -3.13445 -0.00002 -0.00024 0.00027 0.00003 -3.13441 D192 0.00766 -0.00001 -0.00027 0.00026 -0.00001 0.00765 D193 -0.00470 0.00000 -0.00007 0.00012 0.00004 -0.00465 D194 -3.13777 0.00000 -0.00001 0.00004 0.00003 -3.13774 D195 3.12385 0.00000 -0.00014 0.00019 0.00005 3.12390 D196 -0.00922 0.00000 -0.00008 0.00011 0.00003 -0.00919 D197 -0.00910 -0.00001 -0.00015 0.00009 -0.00006 -0.00916 D198 3.13956 0.00000 0.00012 -0.00013 -0.00002 3.13954 D199 3.13197 -0.00001 -0.00011 0.00010 -0.00002 3.13196 D200 -0.00255 -0.00000 0.00015 -0.00013 0.00003 -0.00252 D201 0.01567 0.00000 0.00019 -0.00018 0.00001 0.01568 D202 -3.13299 -0.00000 -0.00008 0.00004 -0.00003 -3.13302 D203 -3.13448 0.00000 0.00013 -0.00010 0.00003 -3.13445 D204 0.00005 -0.00000 -0.00014 0.00012 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006706 0.001800 NO RMS Displacement 0.001578 0.001200 NO Predicted change in Energy=-8.527606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487586 -0.201533 -1.134680 2 6 0 -0.824155 -0.407177 -2.867132 3 1 0 -0.636957 -1.478515 -2.991003 4 1 0 -1.635311 -0.152037 -3.555315 5 6 0 0.453535 0.377794 -3.204161 6 1 0 0.530376 0.451442 -4.295069 7 1 0 0.388611 1.407297 -2.830785 8 6 0 1.728574 -0.294512 -2.672584 9 1 0 2.608577 0.093833 -3.191886 10 1 0 1.690136 -1.369888 -2.870672 11 15 0 1.983937 -0.032628 -0.842310 12 46 0 0.036559 0.269995 0.495594 13 6 0 -2.238861 -1.843292 -0.847714 14 6 0 -3.471990 -2.209823 -1.402004 15 6 0 -1.501727 -2.786970 -0.116769 16 6 0 -3.963211 -3.502843 -1.221509 17 1 0 -4.052989 -1.482568 -1.959787 18 6 0 -1.992332 -4.080618 0.054391 19 1 0 -0.554635 -2.495164 0.329814 20 6 0 -3.224638 -4.438995 -0.495359 21 1 0 -4.923720 -3.778374 -1.646455 22 1 0 -1.418518 -4.801918 0.628124 23 1 0 -3.611577 -5.443578 -0.353572 24 6 0 -2.880929 0.960185 -1.339708 25 6 0 -2.823797 1.972071 -2.308845 26 6 0 -3.971243 0.917820 -0.457208 27 6 0 -3.846700 2.915085 -2.406334 28 1 0 -1.979233 2.038761 -2.987049 29 6 0 -4.993912 1.857437 -0.564015 30 1 0 -4.012618 0.165670 0.321664 31 6 0 -4.936204 2.856618 -1.536743 32 1 0 -3.790387 3.693704 -3.161001 33 1 0 -5.828076 1.814919 0.129017 34 1 0 -5.732323 3.591106 -1.612078 35 6 0 2.918679 -1.512888 -0.323233 36 6 0 2.413856 -2.783725 -0.638476 37 6 0 4.040142 -1.409429 0.508790 38 6 0 3.038492 -3.931630 -0.155717 39 1 0 1.518993 -2.882708 -1.246814 40 6 0 4.662635 -2.560900 0.990425 41 1 0 4.414502 -0.432084 0.788661 42 6 0 4.168294 -3.822109 0.657605 43 1 0 2.640799 -4.909724 -0.409886 44 1 0 5.531235 -2.469597 1.635364 45 1 0 4.654210 -4.715830 1.037098 46 6 0 3.178211 1.351267 -0.820711 47 6 0 4.406000 1.256276 -1.494978 48 6 0 2.849541 2.536523 -0.151903 49 6 0 5.288523 2.333710 -1.503805 50 1 0 4.679863 0.333034 -1.997820 51 6 0 3.732779 3.617392 -0.169876 52 1 0 1.922799 2.591768 0.407301 53 6 0 4.949590 3.518082 -0.843675 54 1 0 6.239722 2.249974 -2.020952 55 1 0 3.471912 4.531661 0.354121 56 1 0 5.637931 4.358038 -0.850763 57 6 0 -1.584837 0.577391 1.700285 58 6 0 -2.272837 -0.464151 2.330065 59 6 0 -2.030632 1.890711 1.887055 60 6 0 -3.401281 -0.199689 3.114181 61 1 0 -1.945869 -1.490852 2.204250 62 6 0 -3.151872 2.157896 2.675425 63 1 0 -1.510427 2.714495 1.406480 64 6 0 -3.847553 1.111747 3.284791 65 1 0 -3.929622 -1.021569 3.591168 66 1 0 -3.486220 3.183921 2.806680 67 1 0 -4.724734 1.317359 3.891927 68 35 0 1.528449 0.563559 2.495526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1142908 0.0700698 0.0637154 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.2998747197 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.0779634275 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25039 LenP2D= 76361. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000198 0.000002 -0.000118 Ang= -0.03 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240625 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25039 LenP2D= 76361. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000013576 -0.000008058 0.000018954 2 6 0.000009745 -0.000006108 -0.000008782 3 1 -0.000000269 0.000005046 0.000001648 4 1 -0.000002527 0.000011594 0.000003364 5 6 -0.000004517 -0.000013220 -0.000020747 6 1 -0.000000391 0.000001871 -0.000003949 7 1 -0.000000477 0.000017398 -0.000011148 8 6 0.000000138 0.000017607 -0.000008179 9 1 0.000005764 -0.000001309 -0.000003461 10 1 0.000008255 0.000000384 0.000002656 11 15 -0.000041804 -0.000165090 0.000009636 12 46 -0.000063680 0.000268243 -0.000061588 13 6 0.000002475 0.000009346 0.000019300 14 6 -0.000027090 -0.000009269 -0.000021927 15 6 -0.000001974 -0.000007101 0.000009241 16 6 0.000005782 -0.000004848 0.000005877 17 1 -0.000015717 -0.000007547 0.000008779 18 6 -0.000002331 0.000005679 0.000007268 19 1 -0.000010604 0.000010518 0.000005048 20 6 0.000018751 0.000004260 0.000007723 21 1 -0.000002893 0.000001651 0.000001561 22 1 -0.000005472 -0.000000379 0.000004714 23 1 -0.000003927 -0.000000273 0.000002407 24 6 -0.000011179 -0.000005454 0.000010356 25 6 0.000009103 0.000000681 -0.000004953 26 6 0.000003133 0.000012704 0.000009011 27 6 0.000007570 -0.000009085 -0.000001670 28 1 0.000000824 -0.000010510 0.000007768 29 6 0.000005702 -0.000002662 -0.000001447 30 1 0.000007341 -0.000010840 -0.000025918 31 6 -0.000002951 -0.000001259 -0.000003332 32 1 0.000003189 -0.000000576 -0.000001990 33 1 0.000002576 -0.000004744 0.000005132 34 1 0.000000619 -0.000003164 -0.000002804 35 6 0.000028909 0.000032388 0.000055607 36 6 0.000006822 0.000001552 -0.000035678 37 6 -0.000005274 -0.000017762 0.000011010 38 6 -0.000006929 -0.000005019 -0.000002391 39 1 0.000005475 -0.000004221 -0.000002434 40 6 0.000003376 0.000009541 -0.000001880 41 1 -0.000006148 0.000003979 -0.000017271 42 6 -0.000001000 -0.000001684 0.000008357 43 1 -0.000000663 0.000007128 0.000003449 44 1 -0.000002141 0.000002758 -0.000000026 45 1 -0.000002951 0.000004183 -0.000000730 46 6 0.000021397 0.000024033 -0.000009166 47 6 -0.000004341 0.000014036 -0.000008125 48 6 -0.000004151 -0.000007406 -0.000004022 49 6 -0.000002596 0.000012359 -0.000012231 50 1 0.000001391 0.000009895 0.000003871 51 6 0.000012087 -0.000007673 0.000001039 52 1 0.000026184 -0.000008287 0.000021505 53 6 -0.000004214 0.000000361 0.000006802 54 1 0.000001735 0.000003308 -0.000003891 55 1 0.000001485 0.000000739 -0.000002473 56 1 0.000002454 -0.000000122 -0.000004912 57 6 0.000009934 -0.000159330 0.000072838 58 6 0.000022447 0.000012397 0.000007534 59 6 0.000015436 -0.000004562 -0.000012516 60 6 -0.000007727 -0.000003323 0.000007255 61 1 -0.000013711 0.000005466 -0.000043192 62 6 -0.000017568 0.000007456 -0.000005509 63 1 -0.000000538 -0.000008575 0.000004113 64 6 0.000001819 0.000001678 0.000004000 65 1 -0.000001411 -0.000006971 -0.000001004 66 1 0.000002463 -0.000005720 0.000000914 67 1 0.000001029 -0.000007467 0.000001504 68 35 0.000010184 -0.000000621 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268243 RMS 0.000028225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104133 RMS 0.000014208 Search for a local minimum. Step number 96 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 DE= -7.17D-07 DEPred=-8.53D-08 R= 8.41D+00 Trust test= 8.41D+00 RLast= 7.26D-03 DXMaxT set to 1.10D-01 ITU= 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 1 ITU= -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 -1 ITU= -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 -1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00058 0.00106 0.00225 0.00430 Eigenvalues --- 0.00582 0.00734 0.00881 0.01110 0.01290 Eigenvalues --- 0.01470 0.01582 0.01630 0.01743 0.01830 Eigenvalues --- 0.01931 0.02000 0.02027 0.02034 0.02058 Eigenvalues --- 0.02077 0.02085 0.02096 0.02105 0.02107 Eigenvalues --- 0.02115 0.02118 0.02124 0.02128 0.02134 Eigenvalues --- 0.02135 0.02135 0.02139 0.02143 0.02144 Eigenvalues --- 0.02147 0.02150 0.02152 0.02154 0.02158 Eigenvalues --- 0.02163 0.02166 0.02178 0.02179 0.02187 Eigenvalues --- 0.02190 0.02211 0.02219 0.02256 0.02268 Eigenvalues --- 0.02318 0.02379 0.02473 0.02514 0.02559 Eigenvalues --- 0.02885 0.03213 0.03477 0.04006 0.04418 Eigenvalues --- 0.04636 0.04854 0.05094 0.05817 0.06137 Eigenvalues --- 0.07049 0.07411 0.08123 0.08312 0.08607 Eigenvalues --- 0.08966 0.09275 0.09341 0.10382 0.11308 Eigenvalues --- 0.12306 0.13157 0.13769 0.14505 0.15056 Eigenvalues --- 0.15624 0.15757 0.15777 0.15898 0.15949 Eigenvalues --- 0.15979 0.15988 0.15991 0.15995 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16012 0.16015 Eigenvalues --- 0.16024 0.16038 0.16086 0.16106 0.16131 Eigenvalues --- 0.16163 0.16312 0.16367 0.16447 0.16822 Eigenvalues --- 0.17114 0.17494 0.17811 0.20372 0.20784 Eigenvalues --- 0.21854 0.21927 0.21955 0.21988 0.22016 Eigenvalues --- 0.22040 0.22045 0.22061 0.22083 0.22124 Eigenvalues --- 0.22202 0.22604 0.23006 0.23179 0.23528 Eigenvalues --- 0.23607 0.23745 0.24477 0.24979 0.25200 Eigenvalues --- 0.25677 0.26252 0.27522 0.28202 0.29649 Eigenvalues --- 0.32878 0.33997 0.34050 0.34233 0.34254 Eigenvalues --- 0.34386 0.34595 0.34790 0.35007 0.35044 Eigenvalues --- 0.35074 0.35096 0.35125 0.35163 0.35191 Eigenvalues --- 0.35243 0.35266 0.35268 0.35276 0.35284 Eigenvalues --- 0.35385 0.35462 0.35475 0.35494 0.35529 Eigenvalues --- 0.35627 0.35925 0.35988 0.36213 0.36398 Eigenvalues --- 0.36655 0.38260 0.40983 0.41416 0.41603 Eigenvalues --- 0.41870 0.41925 0.42077 0.42195 0.42322 Eigenvalues --- 0.42594 0.43162 0.44073 0.44739 0.45223 Eigenvalues --- 0.45315 0.45516 0.45577 0.45764 0.45802 Eigenvalues --- 0.46006 0.46082 0.46240 0.46306 0.46369 Eigenvalues --- 0.46408 0.46552 0.46587 0.46761 0.46992 Eigenvalues --- 0.47346 0.50931 1.04230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.84906382D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.67055 -0.91300 0.41650 -0.17595 RFO-DIIS coefs: 0.44187 -0.09887 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00450796 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00007371 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52717 -0.00002 0.00006 0.00008 0.00014 3.52731 R2 4.31054 0.00002 0.00010 -0.00002 0.00007 4.31062 R3 3.45471 -0.00000 0.00005 -0.00004 0.00001 3.45472 R4 3.45000 0.00000 -0.00008 0.00006 -0.00002 3.44997 R5 2.06850 -0.00000 -0.00001 0.00000 -0.00000 2.06850 R6 2.06721 0.00001 -0.00001 -0.00001 -0.00002 2.06719 R7 2.90444 -0.00001 0.00001 -0.00008 -0.00007 2.90438 R8 2.07131 -0.00000 -0.00001 0.00000 -0.00000 2.07130 R9 2.07311 0.00002 0.00000 0.00001 0.00001 2.07312 R10 2.90323 -0.00001 -0.00002 -0.00007 -0.00009 2.90315 R11 2.06568 -0.00001 0.00001 -0.00002 -0.00001 2.06567 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-3.13074 0.00000 0.00003 -0.00003 0.00000 -3.13074 D107 3.13116 0.00000 0.00001 -0.00000 0.00001 3.13117 D108 -0.00421 0.00000 0.00004 -0.00002 0.00001 -0.00419 D109 -3.06582 -0.00000 0.00012 0.00014 0.00026 -3.06556 D110 0.06531 0.00000 -0.00001 0.00017 0.00016 0.06547 D111 -0.01446 0.00000 -0.00009 0.00005 -0.00004 -0.01450 D112 3.11667 0.00001 -0.00022 0.00008 -0.00014 3.11653 D113 3.07246 -0.00000 -0.00016 -0.00014 -0.00030 3.07217 D114 -0.04946 0.00001 -0.00001 -0.00012 -0.00014 -0.04960 D115 0.02094 0.00000 0.00005 -0.00004 0.00001 0.02095 D116 -3.10098 0.00001 0.00019 -0.00003 0.00016 -3.10081 D117 0.00020 0.00000 0.00005 -0.00003 0.00002 0.00023 D118 3.14138 0.00000 0.00000 -0.00002 -0.00001 3.14137 D119 -3.13108 -0.00000 0.00018 -0.00006 0.00012 -3.13096 D120 0.01010 -0.00000 0.00013 -0.00005 0.00008 0.01019 D121 -0.01328 -0.00000 0.00004 0.00001 0.00005 -0.01324 D122 -3.13611 -0.00000 0.00011 -0.00007 0.00003 -3.13608 D123 3.10874 -0.00001 -0.00010 -0.00001 -0.00011 3.10862 D124 -0.01409 -0.00001 -0.00004 -0.00009 -0.00012 -0.01422 D125 0.00768 -0.00000 0.00004 -0.00001 0.00003 0.00771 D126 3.14088 -0.00000 -0.00000 0.00001 0.00000 3.14088 D127 -3.13350 -0.00000 0.00009 -0.00002 0.00007 -3.13343 D128 -0.00030 -0.00000 0.00005 -0.00001 0.00004 -0.00026 D129 -0.00114 0.00000 -0.00008 0.00002 -0.00006 -0.00121 D130 -3.13433 0.00000 -0.00004 0.00001 -0.00004 -3.13437 D131 3.12149 0.00000 -0.00015 0.00010 -0.00005 3.12144 D132 -0.01170 0.00000 -0.00011 0.00009 -0.00003 -0.01173 D133 -3.04171 0.00001 0.00018 0.00008 0.00027 -3.04144 D134 0.07916 0.00000 0.00006 0.00008 0.00014 0.07930 D135 -0.02604 -0.00001 0.00013 -0.00001 0.00012 -0.02592 D136 3.09482 -0.00001 0.00001 -0.00001 -0.00000 3.09482 D137 3.03855 -0.00001 -0.00016 -0.00014 -0.00030 3.03825 D138 -0.08804 -0.00001 -0.00022 -0.00015 -0.00037 -0.08842 D139 0.02572 0.00001 -0.00007 -0.00005 -0.00011 0.02560 D140 -3.10088 0.00001 -0.00013 -0.00006 -0.00018 -3.10106 D141 0.00985 0.00000 -0.00008 0.00004 -0.00004 0.00981 D142 -3.13724 0.00000 -0.00006 0.00001 -0.00005 -3.13728 D143 -3.11123 0.00001 0.00004 0.00004 0.00008 -3.11115 D144 0.02486 0.00000 0.00007 0.00001 0.00008 0.02494 D145 -0.00935 -0.00000 -0.00005 0.00007 0.00002 -0.00933 D146 -3.14100 -0.00000 0.00001 0.00003 0.00005 -3.14095 D147 3.11719 -0.00001 0.00001 0.00008 0.00009 3.11729 D148 -0.01445 -0.00000 0.00008 0.00004 0.00012 -0.01433 D149 0.00681 0.00000 -0.00003 -0.00002 -0.00005 0.00676 D150 3.13821 -0.00000 -0.00000 -0.00003 -0.00003 3.13818 D151 -3.12926 0.00000 -0.00006 0.00001 -0.00005 -3.12931 D152 0.00213 -0.00000 -0.00003 0.00000 -0.00002 0.00211 D153 -0.00707 -0.00000 0.00010 -0.00004 0.00006 -0.00701 D154 -3.13846 0.00000 0.00007 -0.00003 0.00004 -3.13842 D155 3.12452 -0.00000 0.00004 -0.00000 0.00003 3.12455 D156 -0.00687 -0.00000 0.00000 0.00001 0.00001 -0.00686 D157 3.10738 0.00000 0.00011 0.00026 0.00037 3.10776 D158 -0.05387 0.00000 0.00019 0.00024 0.00043 -0.05343 D159 -0.00453 0.00000 0.00007 -0.00008 -0.00000 -0.00453 D160 3.11741 0.00001 0.00015 -0.00009 0.00006 3.11747 D161 -3.10079 -0.00000 -0.00014 -0.00023 -0.00037 -3.10116 D162 0.07967 -0.00001 -0.00001 -0.00016 -0.00017 0.07950 D163 0.01154 -0.00000 -0.00011 0.00011 -0.00000 0.01154 D164 -3.09119 -0.00001 0.00003 0.00018 0.00020 -3.09098 D165 -0.00481 -0.00000 0.00000 0.00001 0.00001 -0.00480 D166 3.13324 -0.00000 0.00003 -0.00001 0.00002 3.13326 D167 -3.12682 -0.00000 -0.00008 0.00003 -0.00005 -3.12687 D168 0.01123 -0.00000 -0.00005 0.00001 -0.00004 0.01119 D169 -0.00926 0.00000 0.00007 -0.00007 -0.00000 -0.00927 D170 -3.13790 0.00000 0.00003 -0.00004 -0.00001 -3.13791 D171 3.09300 0.00000 -0.00007 -0.00014 -0.00021 3.09279 D172 -0.03564 0.00000 -0.00011 -0.00011 -0.00022 -0.03585 D173 0.00717 -0.00000 -0.00004 0.00003 -0.00002 0.00715 D174 -3.14156 -0.00000 0.00003 -0.00003 0.00000 -3.14156 D175 -3.13087 -0.00000 -0.00007 0.00004 -0.00003 -3.13090 D176 0.00358 -0.00000 0.00000 -0.00001 -0.00001 0.00357 D177 -0.00014 0.00000 0.00001 0.00001 0.00001 -0.00012 D178 -3.13458 0.00000 -0.00007 0.00006 -0.00001 -3.13459 D179 3.12843 0.00000 0.00005 -0.00003 0.00002 3.12844 D180 -0.00602 0.00000 -0.00003 0.00002 -0.00000 -0.00602 D181 -3.10922 -0.00001 -0.00016 -0.00007 -0.00023 -3.10945 D182 0.01650 0.00001 -0.00022 0.00006 -0.00016 0.01634 D183 0.01937 0.00000 -0.00001 0.00002 0.00001 0.01938 D184 -3.13809 0.00002 -0.00007 0.00015 0.00008 -3.13801 D185 3.11638 0.00001 0.00015 0.00002 0.00016 3.11654 D186 -0.01208 0.00000 0.00012 0.00003 0.00015 -0.01193 D187 -0.01284 -0.00000 0.00001 -0.00007 -0.00007 -0.01290 D188 -3.14129 -0.00000 -0.00002 -0.00006 -0.00008 -3.14137 D189 -0.00851 0.00000 0.00001 0.00005 0.00005 -0.00846 D190 3.13356 0.00001 -0.00004 0.00011 0.00006 3.13362 D191 -3.13441 -0.00002 0.00006 -0.00008 -0.00002 -3.13443 D192 0.00765 -0.00001 0.00001 -0.00002 -0.00000 0.00765 D193 -0.00465 0.00000 0.00001 0.00005 0.00006 -0.00459 D194 -3.13774 0.00000 -0.00002 0.00003 0.00001 -3.13773 D195 3.12390 0.00000 0.00004 0.00004 0.00008 3.12397 D196 -0.00919 0.00000 0.00001 0.00002 0.00002 -0.00917 D197 -0.00916 -0.00000 0.00001 -0.00007 -0.00006 -0.00922 D198 3.13954 0.00000 -0.00001 0.00002 0.00001 3.13955 D199 3.13196 -0.00001 0.00006 -0.00013 -0.00007 3.13189 D200 -0.00252 -0.00000 0.00004 -0.00004 -0.00000 -0.00253 D201 0.01568 0.00000 -0.00002 0.00002 0.00000 0.01568 D202 -3.13302 -0.00000 0.00000 -0.00007 -0.00007 -3.13309 D203 -3.13445 0.00000 0.00001 0.00004 0.00006 -3.13440 D204 0.00003 -0.00000 0.00003 -0.00005 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.024682 0.001800 NO RMS Displacement 0.004580 0.001200 NO Predicted change in Energy=-1.823389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.487199 -0.201198 -1.135257 2 6 0 -0.824181 -0.406958 -2.867932 3 1 0 -0.638093 -1.478434 -2.992277 4 1 0 -1.635143 -0.150712 -3.555916 5 6 0 0.454179 0.376896 -3.204864 6 1 0 0.531396 0.449956 -4.295784 7 1 0 0.389775 1.406618 -2.831981 8 6 0 1.728465 -0.296086 -2.672472 9 1 0 2.608913 0.090708 -3.192166 10 1 0 1.688959 -1.371661 -2.869287 11 15 0 1.983885 -0.032351 -0.842469 12 46 0 0.036477 0.273175 0.494685 13 6 0 -2.235958 -1.843822 -0.846630 14 6 0 -3.468182 -2.213021 -1.401212 15 6 0 -1.497759 -2.785428 -0.114097 16 6 0 -3.957434 -3.506600 -1.219404 17 1 0 -4.050049 -1.487397 -1.960230 18 6 0 -1.986376 -4.079665 0.058340 19 1 0 -0.551374 -2.491613 0.332643 20 6 0 -3.217773 -4.440693 -0.491694 21 1 0 -4.917249 -3.784193 -1.644572 22 1 0 -1.411707 -4.799326 0.633273 23 1 0 -3.603187 -5.445724 -0.348927 24 6 0 -2.882220 0.958468 -1.340395 25 6 0 -2.826310 1.970673 -2.309275 26 6 0 -3.972541 0.914473 -0.457987 27 6 0 -3.850451 2.912359 -2.406619 28 1 0 -1.981714 2.038696 -2.987320 29 6 0 -4.996418 1.852786 -0.564624 30 1 0 -4.012905 0.162164 0.320769 31 6 0 -4.939952 2.852248 -1.537132 32 1 0 -3.795097 3.691258 -3.161067 33 1 0 -5.830570 1.809052 0.128349 34 1 0 -5.737029 3.585706 -1.612368 35 6 0 2.914982 -1.514148 -0.321253 36 6 0 2.405737 -2.784035 -0.633210 37 6 0 4.037705 -1.412473 0.509264 38 6 0 3.027162 -3.932895 -0.148586 39 1 0 1.509872 -2.881436 -1.240315 40 6 0 4.656983 -2.564904 0.992765 41 1 0 4.415633 -0.435751 0.786501 42 6 0 4.158175 -3.825238 0.663299 43 1 0 2.626022 -4.910249 -0.400184 44 1 0 5.526579 -2.475005 1.636559 45 1 0 4.641587 -4.719689 1.044271 46 6 0 3.181080 1.349018 -0.821869 47 6 0 4.408267 1.251300 -1.496897 48 6 0 2.855533 2.534917 -0.152707 49 6 0 5.293256 2.326697 -1.506113 50 1 0 4.679732 0.327539 -2.000096 51 6 0 3.741250 3.613751 -0.171066 52 1 0 1.929349 2.592104 0.407198 53 6 0 4.957425 3.511745 -0.845599 54 1 0 6.243941 2.240863 -2.023857 55 1 0 3.482806 4.528551 0.353203 56 1 0 5.647676 4.350130 -0.852981 57 6 0 -1.585380 0.580553 1.698765 58 6 0 -2.272609 -0.460711 2.329788 59 6 0 -2.032069 1.893805 1.883950 60 6 0 -3.401237 -0.196087 3.113608 61 1 0 -1.944874 -1.487327 2.205253 62 6 0 -3.153525 2.161155 2.671958 63 1 0 -1.512397 2.717375 1.402433 64 6 0 -3.848453 1.115226 3.282582 65 1 0 -3.928974 -1.017746 3.591652 66 1 0 -3.488619 3.187091 2.802005 67 1 0 -4.725767 1.320952 3.889493 68 35 0 1.528173 0.568424 2.494572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143168 0.0700837 0.0637220 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.6734292544 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.4514773403 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25042 LenP2D= 76374. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000532 0.000063 0.000137 Ang= 0.06 deg. ExpMin= 2.62D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240558 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25042 LenP2D= 76374. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000022483 -0.000011088 0.000005685 2 6 0.000017632 -0.000006781 -0.000007521 3 1 -0.000004970 0.000007355 0.000001275 4 1 0.000001055 0.000010415 0.000003016 5 6 0.000017253 0.000001422 -0.000018296 6 1 -0.000002854 0.000003280 -0.000002883 7 1 0.000002036 0.000019973 -0.000007550 8 6 -0.000014872 0.000012606 -0.000014785 9 1 0.000006393 0.000002602 -0.000006897 10 1 0.000002955 -0.000007723 0.000004766 11 15 -0.000065402 -0.000164953 0.000009622 12 46 -0.000061697 0.000244492 -0.000018711 13 6 0.000011209 0.000015501 0.000022697 14 6 -0.000030954 -0.000009829 -0.000026087 15 6 -0.000001068 -0.000007995 0.000007022 16 6 0.000005509 -0.000004488 0.000010138 17 1 -0.000016763 -0.000008789 0.000006201 18 6 -0.000002547 0.000007936 0.000007372 19 1 -0.000003489 0.000012609 0.000002258 20 6 0.000019649 0.000002727 0.000007343 21 1 -0.000002133 0.000001729 0.000001719 22 1 -0.000005350 -0.000001129 0.000004942 23 1 -0.000004489 -0.000000147 0.000001986 24 6 -0.000004137 -0.000007893 0.000008995 25 6 0.000007183 -0.000003762 -0.000008915 26 6 0.000002577 0.000024710 0.000020566 27 6 0.000006745 -0.000010329 -0.000001685 28 1 -0.000002193 -0.000010440 0.000008331 29 6 0.000008460 -0.000001705 0.000003521 30 1 0.000010933 -0.000012247 -0.000028240 31 6 -0.000002044 0.000000278 -0.000003572 32 1 0.000002357 -0.000000199 -0.000000490 33 1 -0.000000414 -0.000006324 0.000004569 34 1 -0.000000377 -0.000003176 -0.000003725 35 6 0.000023726 0.000037663 0.000034800 36 6 -0.000001495 -0.000005438 -0.000028543 37 6 0.000000049 -0.000019391 0.000020667 38 6 -0.000002535 0.000004608 0.000000281 39 1 0.000009047 -0.000002875 0.000000347 40 6 0.000003774 0.000004475 0.000001728 41 1 -0.000002057 0.000003157 -0.000024225 42 6 -0.000006157 -0.000002713 0.000002651 43 1 -0.000000814 0.000006993 0.000002619 44 1 -0.000002988 0.000002750 0.000001023 45 1 -0.000002956 0.000004615 -0.000001732 46 6 0.000007263 0.000017086 0.000014409 47 6 0.000003943 0.000015007 -0.000009318 48 6 -0.000004400 -0.000002838 -0.000009798 49 6 -0.000000934 0.000015287 -0.000018544 50 1 0.000001823 0.000007845 0.000002210 51 6 0.000011283 -0.000007871 0.000002317 52 1 0.000032749 -0.000003247 0.000020012 53 6 -0.000007606 0.000003728 0.000008262 54 1 0.000001022 0.000002935 -0.000003104 55 1 0.000002898 -0.000000582 -0.000002906 56 1 0.000002131 -0.000000377 -0.000004017 57 6 -0.000025112 -0.000121921 0.000039695 58 6 0.000026572 -0.000004533 0.000007216 59 6 0.000030422 -0.000013039 -0.000017440 60 6 -0.000011507 -0.000005379 0.000016948 61 1 -0.000014297 0.000005443 -0.000043039 62 6 -0.000019647 -0.000000477 -0.000000722 63 1 0.000001590 -0.000007982 0.000003629 64 6 0.000003775 0.000005797 -0.000007316 65 1 -0.000003105 -0.000005621 0.000000492 66 1 0.000001246 -0.000004249 0.000002388 67 1 0.000000557 -0.000006869 0.000003169 68 35 0.000023064 -0.000010628 -0.000006829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244492 RMS 0.000026029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106214 RMS 0.000014342 Search for a local minimum. Step number 97 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 DE= 6.72D-07 DEPred=-1.82D-07 R=-3.69D+00 Trust test=-3.69D+00 RLast= 5.41D-02 DXMaxT set to 5.50D-02 ITU= -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 1 ITU= 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 1 ITU= -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00056 0.00097 0.00211 0.00434 Eigenvalues --- 0.00578 0.00742 0.00916 0.01106 0.01300 Eigenvalues --- 0.01477 0.01572 0.01634 0.01744 0.01827 Eigenvalues --- 0.01927 0.02010 0.02024 0.02034 0.02057 Eigenvalues --- 0.02078 0.02085 0.02095 0.02103 0.02106 Eigenvalues --- 0.02115 0.02118 0.02124 0.02128 0.02134 Eigenvalues --- 0.02135 0.02135 0.02139 0.02143 0.02144 Eigenvalues --- 0.02147 0.02149 0.02152 0.02155 0.02158 Eigenvalues --- 0.02164 0.02166 0.02178 0.02180 0.02187 Eigenvalues --- 0.02191 0.02206 0.02218 0.02259 0.02268 Eigenvalues --- 0.02319 0.02374 0.02470 0.02520 0.02563 Eigenvalues --- 0.02875 0.03179 0.03447 0.04019 0.04416 Eigenvalues --- 0.04632 0.04858 0.05108 0.05836 0.06181 Eigenvalues --- 0.07210 0.07425 0.08122 0.08321 0.08602 Eigenvalues --- 0.08925 0.09232 0.09322 0.10445 0.11437 Eigenvalues --- 0.12309 0.13173 0.13755 0.14483 0.15146 Eigenvalues --- 0.15629 0.15749 0.15776 0.15908 0.15951 Eigenvalues --- 0.15979 0.15989 0.15993 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16017 Eigenvalues --- 0.16023 0.16043 0.16085 0.16106 0.16131 Eigenvalues --- 0.16167 0.16321 0.16356 0.16470 0.16750 Eigenvalues --- 0.17220 0.17639 0.17827 0.20375 0.20967 Eigenvalues --- 0.21842 0.21943 0.21955 0.21995 0.22018 Eigenvalues --- 0.22037 0.22052 0.22054 0.22084 0.22124 Eigenvalues --- 0.22364 0.22796 0.23010 0.23286 0.23560 Eigenvalues --- 0.23611 0.24077 0.24754 0.24969 0.25299 Eigenvalues --- 0.25849 0.26458 0.27475 0.28104 0.29617 Eigenvalues --- 0.32379 0.33948 0.34051 0.34242 0.34254 Eigenvalues --- 0.34408 0.34592 0.34797 0.35009 0.35045 Eigenvalues --- 0.35074 0.35096 0.35126 0.35169 0.35193 Eigenvalues --- 0.35244 0.35266 0.35268 0.35277 0.35285 Eigenvalues --- 0.35409 0.35460 0.35476 0.35493 0.35534 Eigenvalues --- 0.35690 0.35940 0.35999 0.36206 0.36387 Eigenvalues --- 0.36659 0.37886 0.41056 0.41431 0.41617 Eigenvalues --- 0.41872 0.41941 0.42072 0.42199 0.42355 Eigenvalues --- 0.42612 0.43058 0.44107 0.44668 0.45225 Eigenvalues --- 0.45312 0.45519 0.45584 0.45765 0.45796 Eigenvalues --- 0.45987 0.46098 0.46237 0.46276 0.46367 Eigenvalues --- 0.46405 0.46488 0.46610 0.46761 0.47088 Eigenvalues --- 0.47447 0.50909 0.97297 Eigenvalue 1 is 7.09D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.45199 0.45062 -0.44654 -0.43512 -0.43322 D4 D5 D1 D2 D6 1 0.02651 0.02639 0.02580 0.02568 0.02546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.45508837D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53315 0.00000 0.46685 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187409 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52731 -0.00001 -0.00009 0.00020 0.00012 3.52743 R2 4.31062 0.00004 0.00000 -0.00004 -0.00003 4.31058 R3 3.45472 -0.00000 -0.00000 -0.00000 -0.00001 3.45471 R4 3.44997 0.00000 0.00001 0.00000 0.00001 3.44998 R5 2.06850 -0.00000 0.00001 -0.00001 0.00000 2.06850 R6 2.06719 0.00001 0.00001 -0.00002 -0.00000 2.06719 R7 2.90438 0.00000 0.00003 -0.00007 -0.00003 2.90434 R8 2.07130 0.00000 0.00000 -0.00001 -0.00000 2.07130 R9 2.07312 0.00001 -0.00001 0.00003 0.00002 2.07314 R10 2.90315 0.00002 0.00003 0.00004 0.00007 2.90321 R11 2.06567 -0.00001 0.00000 -0.00001 -0.00000 2.06567 R12 2.06764 0.00001 -0.00000 0.00002 0.00002 2.06765 R13 3.52712 -0.00001 0.00003 -0.00019 -0.00016 3.52695 R14 4.50125 -0.00003 0.00005 -0.00017 -0.00012 4.50113 R15 3.45067 -0.00002 -0.00003 -0.00002 -0.00005 3.45062 R16 3.45457 -0.00002 -0.00001 -0.00002 -0.00003 3.45454 R17 3.86111 0.00002 -0.00002 0.00004 0.00002 3.86113 R18 4.74764 -0.00000 -0.00002 -0.00003 -0.00005 4.74759 R19 2.64713 -0.00004 -0.00002 0.00005 0.00003 2.64716 R20 2.65112 -0.00001 0.00001 -0.00003 -0.00003 2.65109 R21 2.63599 0.00000 0.00000 -0.00002 -0.00001 2.63598 R22 2.05068 -0.00002 -0.00001 0.00002 0.00001 2.05069 R23 2.63448 0.00001 -0.00001 0.00003 0.00002 2.63450 R24 2.05412 0.00000 0.00001 -0.00001 -0.00000 2.05411 R25 2.63831 -0.00001 -0.00001 0.00004 0.00003 2.63834 R26 2.05196 -0.00000 0.00000 -0.00001 -0.00000 2.05196 R27 2.63833 0.00001 0.00000 -0.00002 -0.00002 2.63831 R28 2.05164 0.00000 0.00000 0.00000 0.00000 2.05164 R29 2.05191 -0.00000 -0.00000 0.00000 0.00000 2.05191 R30 2.64994 -0.00001 -0.00000 -0.00001 -0.00002 2.64993 R31 2.65194 0.00001 0.00000 -0.00000 -0.00000 2.65194 R32 2.63555 -0.00000 -0.00000 0.00000 0.00000 2.63555 R33 2.05078 0.00000 -0.00001 0.00002 0.00001 2.05079 R34 2.63217 0.00000 0.00000 -0.00001 -0.00000 2.63217 R35 2.04759 0.00001 0.00001 0.00000 0.00001 2.04761 R36 2.63658 -0.00001 -0.00000 -0.00000 -0.00000 2.63658 R37 2.05185 0.00000 0.00000 -0.00000 -0.00000 2.05185 R38 2.63743 -0.00000 0.00000 0.00000 0.00000 2.63743 R39 2.05097 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R40 2.05186 -0.00000 -0.00000 0.00000 0.00000 2.05186 R41 2.65186 -0.00001 -0.00000 0.00000 -0.00000 2.65186 R42 2.64602 0.00001 0.00002 -0.00005 -0.00003 2.64599 R43 2.63270 -0.00000 0.00000 -0.00002 -0.00001 2.63269 R44 2.05332 0.00001 0.00001 0.00001 0.00001 2.05334 R45 2.63573 -0.00000 -0.00001 0.00002 0.00001 2.63574 R46 2.04726 0.00002 0.00000 -0.00001 -0.00001 2.04725 R47 2.63882 0.00000 -0.00000 0.00001 0.00001 2.63882 R48 2.05228 -0.00000 -0.00000 0.00000 -0.00000 2.05228 R49 2.63601 -0.00000 -0.00000 -0.00001 -0.00001 2.63600 R50 2.05168 0.00000 -0.00000 0.00000 0.00000 2.05168 R51 2.05178 -0.00000 -0.00000 0.00000 0.00000 2.05179 R52 2.65317 -0.00000 -0.00002 0.00005 0.00003 2.65319 R53 2.64569 -0.00002 0.00001 -0.00002 -0.00002 2.64568 R54 2.63193 0.00001 0.00000 -0.00001 -0.00001 2.63192 R55 2.05297 0.00000 -0.00000 0.00000 0.00000 2.05298 R56 2.63799 -0.00001 0.00000 -0.00001 -0.00001 2.63798 R57 2.04805 0.00002 0.00001 0.00000 0.00001 2.04806 R58 2.64116 -0.00001 0.00000 -0.00000 0.00000 2.64116 R59 2.05210 0.00000 0.00000 -0.00001 -0.00000 2.05209 R60 2.63512 0.00001 0.00000 0.00000 0.00000 2.63513 R61 2.05147 0.00000 0.00000 -0.00000 -0.00000 2.05147 R62 2.05224 -0.00000 -0.00000 0.00000 -0.00000 2.05224 R63 2.64204 -0.00000 0.00004 -0.00007 -0.00003 2.64201 R64 2.64457 0.00001 -0.00001 0.00002 0.00001 2.64458 R65 2.64440 -0.00001 -0.00002 0.00004 0.00002 2.64442 R66 2.05003 -0.00003 -0.00000 -0.00000 -0.00000 2.05003 R67 2.63892 -0.00002 0.00000 -0.00002 -0.00001 2.63891 R68 2.05293 -0.00001 -0.00000 0.00001 0.00000 2.05293 R69 2.63757 0.00001 0.00002 -0.00003 -0.00001 2.63756 R70 2.05464 0.00000 -0.00001 0.00001 0.00000 2.05465 R71 2.63869 -0.00001 -0.00001 0.00003 0.00002 2.63871 R72 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05428 R73 2.05307 -0.00000 -0.00001 0.00001 0.00000 2.05307 A1 2.03639 0.00000 -0.00024 0.00047 0.00023 2.03662 A2 1.76500 -0.00001 -0.00006 0.00007 0.00000 1.76501 A3 1.81022 -0.00002 -0.00001 -0.00002 -0.00002 1.81019 A4 1.92583 0.00002 0.00019 -0.00023 -0.00004 1.92579 A5 2.04721 0.00001 0.00011 -0.00026 -0.00015 2.04706 A6 1.84993 -0.00000 -0.00001 -0.00000 -0.00001 1.84992 A7 1.84808 0.00001 0.00001 -0.00008 -0.00007 1.84801 A8 1.86989 0.00001 0.00001 -0.00003 -0.00002 1.86987 A9 2.02943 -0.00001 -0.00004 0.00018 0.00015 2.02958 A10 1.85864 -0.00000 -0.00001 0.00005 0.00004 1.85868 A11 1.91021 0.00000 -0.00000 -0.00010 -0.00011 1.91010 A12 1.93829 -0.00000 0.00004 -0.00004 -0.00000 1.93829 A13 1.88681 0.00000 0.00005 -0.00014 -0.00009 1.88672 A14 1.93411 0.00000 0.00003 -0.00002 0.00000 1.93411 A15 1.97200 -0.00000 0.00005 -0.00009 -0.00004 1.97196 A16 1.85445 -0.00000 0.00000 -0.00002 -0.00002 1.85443 A17 1.89197 -0.00000 -0.00009 0.00016 0.00007 1.89204 A18 1.91993 0.00001 -0.00004 0.00011 0.00007 1.91999 A19 1.92659 -0.00000 -0.00007 0.00019 0.00011 1.92670 A20 1.91595 0.00000 -0.00003 0.00010 0.00007 1.91602 A21 1.97293 -0.00000 0.00010 -0.00031 -0.00021 1.97273 A22 1.86649 0.00000 0.00005 -0.00009 -0.00004 1.86645 A23 1.88170 -0.00000 -0.00006 0.00019 0.00013 1.88182 A24 1.89675 -0.00000 0.00002 -0.00008 -0.00006 1.89669 A25 2.04501 0.00001 0.00008 -0.00028 -0.00020 2.04482 A26 1.80799 0.00001 0.00012 -0.00024 -0.00013 1.80786 A27 1.77975 -0.00001 -0.00011 0.00013 0.00002 1.77977 A28 1.93985 -0.00002 0.00033 -0.00025 0.00008 1.93993 A29 2.01769 -0.00004 -0.00031 0.00027 -0.00004 2.01765 A30 1.85047 0.00006 -0.00011 0.00041 0.00030 1.85077 A31 1.68938 -0.00001 0.00014 -0.00015 -0.00000 1.68938 A32 1.49288 0.00004 0.00006 -0.00001 0.00005 1.49293 A33 2.99890 -0.00001 -0.00001 0.00014 0.00013 2.99903 A34 3.09872 -0.00003 -0.00038 0.00049 0.00011 3.09883 A35 1.54730 0.00002 0.00007 -0.00026 -0.00020 1.54710 A36 1.55532 -0.00004 -0.00020 0.00031 0.00010 1.55542 A37 2.13482 -0.00003 0.00005 -0.00015 -0.00010 2.13472 A38 2.06007 0.00003 -0.00006 0.00014 0.00008 2.06016 A39 2.08597 -0.00000 0.00000 0.00001 0.00001 2.08599 A40 2.09595 0.00002 0.00000 -0.00001 -0.00001 2.09594 A41 2.09368 -0.00002 -0.00001 0.00001 -0.00001 2.09367 A42 2.09344 -0.00001 0.00001 0.00000 0.00001 2.09345 A43 2.09816 -0.00001 -0.00001 0.00000 -0.00000 2.09816 A44 2.08438 -0.00001 0.00000 -0.00004 -0.00003 2.08435 A45 2.10047 0.00002 0.00000 0.00004 0.00004 2.10051 A46 2.09737 -0.00001 -0.00000 -0.00001 -0.00001 2.09736 A47 2.08987 0.00000 0.00000 0.00002 0.00002 2.08988 A48 2.09595 0.00001 0.00000 -0.00001 -0.00001 2.09594 A49 2.09493 0.00001 0.00000 -0.00001 -0.00001 2.09493 A50 2.08905 -0.00000 0.00001 -0.00001 0.00000 2.08905 A51 2.09911 -0.00000 -0.00001 0.00001 0.00000 2.09911 A52 2.09395 -0.00001 -0.00000 0.00001 0.00001 2.09396 A53 2.09412 0.00001 0.00000 -0.00001 -0.00001 2.09410 A54 2.09510 0.00000 -0.00000 0.00000 0.00000 2.09510 A55 2.10096 -0.00006 0.00002 -0.00005 -0.00003 2.10093 A56 2.09799 0.00007 -0.00000 0.00002 0.00001 2.09801 A57 2.08065 -0.00001 -0.00001 0.00002 0.00001 2.08067 A58 2.10171 0.00001 0.00001 -0.00001 0.00000 2.10171 A59 2.10361 -0.00002 0.00001 -0.00003 -0.00002 2.10359 A60 2.07781 0.00001 -0.00002 0.00004 0.00002 2.07783 A61 2.09654 -0.00000 0.00000 -0.00001 -0.00001 2.09653 A62 2.09743 0.00002 0.00001 0.00000 0.00002 2.09745 A63 2.08904 -0.00002 -0.00001 0.00001 -0.00001 2.08904 A64 2.09536 0.00000 0.00000 -0.00001 -0.00001 2.09535 A65 2.08912 -0.00000 -0.00001 0.00001 0.00001 2.08912 A66 2.09871 0.00000 0.00001 -0.00000 0.00000 2.09871 A67 2.10136 0.00000 0.00001 -0.00000 0.00000 2.10136 A68 2.08166 -0.00001 -0.00002 0.00002 0.00000 2.08166 A69 2.10001 0.00000 0.00001 -0.00002 -0.00000 2.10001 A70 2.09058 -0.00000 -0.00001 0.00001 0.00000 2.09058 A71 2.09550 0.00000 0.00001 -0.00001 -0.00001 2.09549 A72 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A73 2.07813 -0.00001 0.00018 -0.00048 -0.00030 2.07783 A74 2.11675 0.00002 -0.00017 0.00048 0.00031 2.11706 A75 2.08121 -0.00001 -0.00001 0.00002 0.00001 2.08122 A76 2.10255 0.00001 0.00000 0.00000 0.00001 2.10255 A77 2.09963 0.00000 0.00000 -0.00002 -0.00002 2.09961 A78 2.08083 -0.00001 -0.00001 0.00002 0.00002 2.08084 A79 2.09627 0.00000 0.00001 -0.00001 -0.00000 2.09627 A80 2.09089 0.00000 -0.00003 0.00006 0.00003 2.09092 A81 2.09592 -0.00001 0.00002 -0.00004 -0.00002 2.09590 A82 2.09434 0.00000 0.00000 -0.00001 -0.00001 2.09433 A83 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-0.00008 -0.00007 0.00708 D174 -3.14156 -0.00000 -0.00001 0.00002 0.00001 -3.14155 D175 -3.13090 -0.00000 0.00004 -0.00015 -0.00011 -3.13101 D176 0.00357 -0.00000 0.00001 -0.00004 -0.00003 0.00354 D177 -0.00012 0.00000 -0.00001 0.00008 0.00006 -0.00006 D178 -3.13459 0.00000 0.00001 -0.00003 -0.00002 -3.13460 D179 3.12844 0.00000 -0.00003 0.00013 0.00010 3.12855 D180 -0.00602 0.00000 0.00000 0.00002 0.00003 -0.00599 D181 -3.10945 -0.00001 0.00011 -0.00023 -0.00012 -3.10957 D182 0.01634 0.00001 0.00007 -0.00014 -0.00007 0.01627 D183 0.01938 0.00000 -0.00000 -0.00002 -0.00002 0.01937 D184 -3.13801 0.00002 -0.00005 0.00007 0.00003 -3.13798 D185 3.11654 0.00001 -0.00006 0.00020 0.00014 3.11668 D186 -0.01193 0.00001 -0.00005 0.00010 0.00005 -0.01188 D187 -0.01290 -0.00000 0.00005 -0.00001 0.00004 -0.01286 D188 -3.14137 -0.00000 0.00006 -0.00011 -0.00005 -3.14142 D189 -0.00846 -0.00000 -0.00005 0.00004 -0.00001 -0.00847 D190 3.13362 0.00001 -0.00004 0.00002 -0.00002 3.13360 D191 -3.13443 -0.00002 -0.00001 -0.00005 -0.00006 -3.13448 D192 0.00765 -0.00001 0.00001 -0.00007 -0.00006 0.00758 D193 -0.00459 0.00000 -0.00005 0.00001 -0.00004 -0.00464 D194 -3.13773 0.00000 -0.00002 -0.00002 -0.00003 -3.13777 D195 3.12397 0.00000 -0.00006 0.00010 0.00004 3.12402 D196 -0.00917 0.00000 -0.00003 0.00008 0.00005 -0.00911 D197 -0.00922 -0.00000 0.00006 -0.00004 0.00001 -0.00921 D198 3.13955 0.00000 0.00000 0.00002 0.00002 3.13957 D199 3.13189 -0.00001 0.00004 -0.00002 0.00002 3.13191 D200 -0.00253 -0.00000 -0.00001 0.00004 0.00003 -0.00250 D201 0.01568 0.00000 -0.00001 0.00002 0.00002 0.01570 D202 -3.13309 -0.00000 0.00005 -0.00004 0.00001 -3.13309 D203 -3.13440 0.00000 -0.00004 0.00004 0.00001 -3.13439 D204 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009794 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-1.803683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486999 -0.200311 -1.135680 2 6 0 -0.824186 -0.404275 -2.868714 3 1 0 -0.639520 -1.475812 -2.994639 4 1 0 -1.634807 -0.145898 -3.556300 5 6 0 0.455257 0.378235 -3.204576 6 1 0 0.533022 0.451751 -4.295426 7 1 0 0.391866 1.407861 -2.831225 8 6 0 1.728473 -0.296605 -2.671873 9 1 0 2.609613 0.088369 -3.191742 10 1 0 1.687207 -1.372243 -2.868027 11 15 0 1.983987 -0.032277 -0.842056 12 46 0 0.036407 0.273040 0.494785 13 6 0 -2.235306 -1.843386 -0.848483 14 6 0 -3.466984 -2.212674 -1.404260 15 6 0 -1.497353 -2.785161 -0.115951 16 6 0 -3.955919 -3.506528 -1.223620 17 1 0 -4.048666 -1.486899 -1.963281 18 6 0 -1.985655 -4.079682 0.055333 19 1 0 -0.551395 -2.491263 0.331638 20 6 0 -3.216491 -4.440800 -0.495874 21 1 0 -4.915307 -3.784216 -1.649687 22 1 0 -1.411175 -4.799494 0.630268 23 1 0 -3.601671 -5.446049 -0.354009 24 6 0 -2.882355 0.959183 -1.339541 25 6 0 -2.826446 1.972828 -2.306903 26 6 0 -3.972918 0.913562 -0.457516 27 6 0 -3.850848 2.914340 -2.403191 28 1 0 -1.981622 2.042112 -2.984546 29 6 0 -4.997052 1.851711 -0.563101 30 1 0 -4.013262 0.160144 0.320179 31 6 0 -4.940599 2.852610 -1.534135 32 1 0 -3.795494 3.694375 -3.156465 33 1 0 -5.831391 1.806727 0.129566 34 1 0 -5.737871 3.585942 -1.608535 35 6 0 2.915351 -1.513822 -0.320685 36 6 0 2.404803 -2.783687 -0.630593 37 6 0 4.039579 -1.412057 0.507753 38 6 0 3.026357 -3.932474 -0.145982 39 1 0 1.507789 -2.881080 -1.236014 40 6 0 4.659002 -2.564420 0.991245 41 1 0 4.418638 -0.435324 0.783386 42 6 0 4.158843 -3.824751 0.663845 43 1 0 2.624173 -4.909814 -0.395959 44 1 0 5.529762 -2.474454 1.633455 45 1 0 4.642357 -4.719137 1.044841 46 6 0 3.180557 1.349620 -0.821938 47 6 0 4.407104 1.252995 -1.498314 48 6 0 2.855055 2.534909 -0.151691 49 6 0 5.291556 2.328830 -1.507638 50 1 0 4.678509 0.329775 -2.002540 51 6 0 3.740225 3.614186 -0.170150 52 1 0 1.929306 2.591248 0.409032 53 6 0 4.955804 3.513228 -0.845919 54 1 0 6.241746 2.243862 -2.026430 55 1 0 3.481829 4.528515 0.354960 56 1 0 5.645631 4.351963 -0.853391 57 6 0 -1.585582 0.579248 1.699002 58 6 0 -2.272686 -0.462426 2.329445 59 6 0 -2.032402 1.892349 1.884955 60 6 0 -3.401315 -0.198365 3.113471 61 1 0 -1.944844 -1.488936 2.204340 62 6 0 -3.153825 2.159154 2.673184 63 1 0 -1.512781 2.716234 1.403916 64 6 0 -3.848636 1.112802 3.283234 65 1 0 -3.928964 -1.020357 3.591044 66 1 0 -3.489005 3.184981 2.803857 67 1 0 -4.725934 1.318092 3.890319 68 35 0 1.528122 0.567028 2.494811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143151 0.0700874 0.0637256 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.7489235863 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.5269667282 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25042 LenP2D= 76374. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000003 -0.000075 Ang= -0.03 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240643 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25042 LenP2D= 76374. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000023437 -0.000003808 -0.000007844 2 6 0.000014342 -0.000012905 -0.000002734 3 1 -0.000004202 0.000008181 0.000002080 4 1 -0.000001824 0.000009085 0.000004188 5 6 0.000017167 0.000002890 -0.000014684 6 1 -0.000004675 0.000002465 -0.000002454 7 1 -0.000000311 0.000014792 -0.000005509 8 6 -0.000005176 0.000017294 -0.000015960 9 1 0.000011362 0.000008341 -0.000005487 10 1 0.000003195 -0.000006714 0.000003793 11 15 -0.000054982 -0.000150631 0.000007705 12 46 -0.000067182 0.000206951 0.000005813 13 6 0.000025484 0.000023217 0.000025605 14 6 -0.000036281 -0.000012940 -0.000028867 15 6 -0.000001831 -0.000010216 0.000009388 16 6 0.000001969 -0.000012093 0.000007475 17 1 -0.000018109 -0.000009693 0.000006778 18 6 -0.000006884 0.000009428 0.000005619 19 1 -0.000000059 0.000008900 0.000000648 20 6 0.000025105 0.000007245 0.000010043 21 1 -0.000001438 0.000002407 0.000002401 22 1 -0.000004543 -0.000000907 0.000004253 23 1 -0.000004849 0.000000140 0.000002368 24 6 0.000001824 -0.000018317 0.000010464 25 6 0.000004234 -0.000001073 -0.000009056 26 6 0.000002802 0.000026123 0.000023908 27 6 0.000004394 -0.000011357 -0.000002352 28 1 -0.000003893 -0.000008736 0.000009148 29 6 0.000006786 -0.000000396 0.000001031 30 1 0.000008654 -0.000007015 -0.000027744 31 6 0.000000854 -0.000000713 -0.000004103 32 1 0.000002056 -0.000000291 -0.000000204 33 1 0.000000610 -0.000006020 0.000004244 34 1 -0.000000283 -0.000004167 -0.000002937 35 6 0.000013905 0.000038153 0.000024424 36 6 0.000002919 -0.000009994 -0.000019601 37 6 0.000003585 -0.000016838 0.000027134 38 6 -0.000003067 0.000008183 0.000001393 39 1 0.000008588 -0.000001317 0.000002642 40 6 0.000003223 0.000001912 -0.000000140 41 1 -0.000003139 0.000008402 -0.000029099 42 6 -0.000008323 -0.000003263 0.000001501 43 1 -0.000000642 0.000006642 0.000002386 44 1 -0.000003323 0.000002839 0.000001770 45 1 -0.000002265 0.000005169 -0.000001532 46 6 -0.000002673 0.000012678 0.000032289 47 6 0.000010088 0.000008474 -0.000016773 48 6 0.000000302 0.000000677 -0.000017028 49 6 -0.000001029 0.000016143 -0.000020284 50 1 0.000000425 0.000003830 -0.000001520 51 6 0.000007470 -0.000006806 0.000004410 52 1 0.000022508 -0.000001265 0.000016919 53 6 -0.000005996 0.000006434 0.000005737 54 1 0.000000226 0.000002582 -0.000002604 55 1 0.000003497 -0.000000524 -0.000003887 56 1 0.000001364 -0.000000387 -0.000003543 57 6 -0.000033264 -0.000089940 0.000027252 58 6 0.000030854 -0.000015696 0.000010879 59 6 0.000031481 -0.000014837 -0.000025692 60 6 -0.000015794 -0.000003754 0.000022775 61 1 -0.000013758 0.000004381 -0.000041483 62 6 -0.000013990 -0.000002616 0.000000381 63 1 0.000005549 -0.000007060 0.000003841 64 6 0.000003002 0.000009413 -0.000008907 65 1 -0.000004909 -0.000005330 -0.000000423 66 1 0.000000892 -0.000003474 0.000002265 67 1 -0.000000303 -0.000005767 0.000003793 68 35 0.000024842 -0.000016513 -0.000016292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206951 RMS 0.000023403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088815 RMS 0.000013333 Search for a local minimum. Step number 98 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 DE= -8.45D-07 DEPred=-1.80D-07 R= 4.69D+00 Trust test= 4.69D+00 RLast= 2.93D-02 DXMaxT set to 5.50D-02 ITU= 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 1 ITU= 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 -1 ITU= 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00053 0.00094 0.00206 0.00425 Eigenvalues --- 0.00579 0.00747 0.00905 0.01099 0.01284 Eigenvalues --- 0.01475 0.01567 0.01634 0.01742 0.01830 Eigenvalues --- 0.01938 0.02009 0.02024 0.02034 0.02055 Eigenvalues --- 0.02078 0.02085 0.02097 0.02101 0.02106 Eigenvalues --- 0.02116 0.02119 0.02124 0.02129 0.02133 Eigenvalues --- 0.02135 0.02136 0.02139 0.02143 0.02144 Eigenvalues --- 0.02147 0.02149 0.02153 0.02155 0.02159 Eigenvalues --- 0.02164 0.02166 0.02179 0.02180 0.02186 Eigenvalues --- 0.02192 0.02203 0.02217 0.02259 0.02271 Eigenvalues --- 0.02320 0.02366 0.02475 0.02510 0.02563 Eigenvalues --- 0.02837 0.03144 0.03423 0.04028 0.04412 Eigenvalues --- 0.04631 0.04852 0.05115 0.05836 0.06232 Eigenvalues --- 0.07233 0.07445 0.08135 0.08312 0.08597 Eigenvalues --- 0.08861 0.09180 0.09338 0.10216 0.11066 Eigenvalues --- 0.12315 0.13177 0.14040 0.14486 0.15199 Eigenvalues --- 0.15618 0.15719 0.15767 0.15910 0.15949 Eigenvalues --- 0.15978 0.15988 0.15993 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16017 Eigenvalues --- 0.16024 0.16046 0.16084 0.16103 0.16130 Eigenvalues --- 0.16173 0.16321 0.16352 0.16441 0.16580 Eigenvalues --- 0.17152 0.17646 0.17838 0.20330 0.21010 Eigenvalues --- 0.21805 0.21944 0.21955 0.21997 0.22017 Eigenvalues --- 0.22033 0.22050 0.22057 0.22086 0.22122 Eigenvalues --- 0.22411 0.22825 0.23012 0.23268 0.23577 Eigenvalues --- 0.23600 0.24205 0.24631 0.24891 0.25494 Eigenvalues --- 0.25623 0.26101 0.27466 0.28282 0.29632 Eigenvalues --- 0.31510 0.33901 0.34052 0.34233 0.34254 Eigenvalues --- 0.34426 0.34587 0.34798 0.35009 0.35045 Eigenvalues --- 0.35073 0.35096 0.35126 0.35172 0.35193 Eigenvalues --- 0.35244 0.35266 0.35268 0.35278 0.35285 Eigenvalues --- 0.35407 0.35461 0.35475 0.35492 0.35531 Eigenvalues --- 0.35719 0.35932 0.35997 0.36149 0.36374 Eigenvalues --- 0.36715 0.37333 0.41046 0.41447 0.41624 Eigenvalues --- 0.41870 0.41951 0.42059 0.42191 0.42375 Eigenvalues --- 0.42662 0.42855 0.44081 0.44621 0.45223 Eigenvalues --- 0.45291 0.45500 0.45590 0.45765 0.45785 Eigenvalues --- 0.45884 0.46109 0.46206 0.46252 0.46361 Eigenvalues --- 0.46401 0.46419 0.46634 0.46768 0.47090 Eigenvalues --- 0.47302 0.51104 0.79461 Eigenvalue 1 is 7.43D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.45460 0.45370 -0.44405 -0.43368 -0.43239 D5 D4 D2 D1 D6 1 0.02563 0.02559 0.02510 0.02507 0.02433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.72390572D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84249 0.77805 -0.11718 -0.34683 -0.05586 RFO-DIIS coefs: -0.05859 -0.04209 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158754 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52743 -0.00001 0.00014 -0.00005 0.00009 3.52752 R2 4.31058 0.00005 -0.00001 -0.00002 -0.00003 4.31055 R3 3.45471 0.00000 0.00001 -0.00000 0.00001 3.45471 R4 3.44998 0.00000 -0.00002 0.00001 -0.00000 3.44998 R5 2.06850 -0.00000 -0.00001 0.00001 0.00000 2.06850 R6 2.06719 0.00001 -0.00002 0.00001 -0.00001 2.06718 R7 2.90434 0.00000 -0.00005 0.00003 -0.00002 2.90432 R8 2.07130 0.00000 -0.00001 0.00001 -0.00000 2.07130 R9 2.07314 0.00001 0.00000 0.00001 0.00001 2.07315 R10 2.90321 0.00000 -0.00006 0.00009 0.00003 2.90324 R11 2.06567 -0.00001 -0.00000 -0.00000 -0.00000 2.06566 R12 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0.00001 -0.00000 -3.13074 D107 3.13120 0.00000 -0.00002 0.00004 0.00002 3.13121 D108 -0.00417 -0.00000 -0.00001 0.00002 0.00001 -0.00416 D109 -3.06554 -0.00001 0.00024 -0.00017 0.00007 -3.06547 D110 0.06546 -0.00000 0.00017 -0.00013 0.00004 0.06550 D111 -0.01454 0.00000 -0.00001 -0.00003 -0.00004 -0.01458 D112 3.11646 0.00001 -0.00008 0.00001 -0.00007 3.11639 D113 3.07215 -0.00000 -0.00028 0.00020 -0.00007 3.07208 D114 -0.04956 0.00001 -0.00018 0.00016 -0.00002 -0.04957 D115 0.02099 0.00000 -0.00003 0.00006 0.00003 0.02102 D116 -3.10072 0.00001 0.00007 0.00002 0.00009 -3.10063 D117 0.00024 -0.00000 0.00002 -0.00000 0.00002 0.00025 D118 3.14136 0.00000 -0.00002 0.00002 0.00000 3.14136 D119 -3.13091 -0.00000 0.00009 -0.00005 0.00004 -3.13087 D120 0.01021 -0.00000 0.00005 -0.00002 0.00003 0.01024 D121 -0.01325 -0.00000 0.00006 -0.00006 0.00000 -0.01325 D122 -3.13606 0.00000 0.00001 0.00001 0.00002 -3.13605 D123 3.10855 -0.00001 -0.00004 -0.00002 -0.00006 3.10850 D124 -0.01426 -0.00001 -0.00009 0.00005 -0.00004 -0.01430 D125 0.00772 -0.00000 0.00001 0.00001 0.00002 0.00774 D126 3.14086 -0.00000 0.00001 -0.00001 -0.00001 3.14086 D127 -3.13340 -0.00000 0.00005 -0.00001 0.00004 -3.13336 D128 -0.00026 -0.00000 0.00005 -0.00004 0.00001 -0.00025 D129 -0.00122 0.00000 -0.00005 0.00002 -0.00003 -0.00125 D130 -3.13435 0.00000 -0.00005 0.00005 -0.00000 -3.13435 D131 3.12140 -0.00000 0.00000 -0.00005 -0.00004 3.12135 D132 -0.01174 -0.00000 0.00000 -0.00002 -0.00002 -0.01175 D133 -3.04156 0.00000 -0.00005 0.00004 -0.00002 -3.04158 D134 0.07910 0.00000 -0.00008 -0.00000 -0.00008 0.07902 D135 -0.02587 -0.00001 0.00010 -0.00004 0.00007 -0.02581 D136 3.09479 -0.00001 0.00008 -0.00008 0.00000 3.09479 D137 3.03834 -0.00001 0.00004 -0.00004 -0.00000 3.03833 D138 -0.08837 0.00000 -0.00005 -0.00002 -0.00007 -0.08844 D139 0.02557 0.00001 -0.00009 0.00003 -0.00006 0.02551 D140 -3.10114 0.00001 -0.00018 0.00005 -0.00013 -3.10127 D141 0.00979 0.00000 -0.00004 0.00002 -0.00002 0.00977 D142 -3.13732 0.00000 -0.00004 0.00002 -0.00002 -3.13735 D143 -3.11109 0.00000 -0.00002 0.00006 0.00004 -3.11105 D144 0.02498 0.00000 -0.00002 0.00005 0.00004 0.02502 D145 -0.00934 -0.00000 0.00001 -0.00000 0.00001 -0.00933 D146 -3.14091 -0.00000 0.00003 0.00000 0.00003 -3.14088 D147 3.11733 -0.00001 0.00010 -0.00002 0.00008 3.11741 D148 -0.01424 -0.00001 0.00011 -0.00001 0.00010 -0.01415 D149 0.00674 0.00000 -0.00004 0.00001 -0.00003 0.00671 D150 3.13815 -0.00000 -0.00001 -0.00002 -0.00002 3.13812 D151 -3.12931 0.00000 -0.00004 0.00001 -0.00003 -3.12934 D152 0.00210 -0.00000 -0.00001 -0.00001 -0.00002 0.00208 D153 -0.00697 -0.00000 0.00005 -0.00001 0.00004 -0.00694 D154 -3.13838 0.00000 0.00002 0.00001 0.00003 -3.13835 D155 3.12454 -0.00000 0.00004 -0.00002 0.00002 3.12456 D156 -0.00686 -0.00000 0.00001 0.00000 0.00001 -0.00685 D157 3.10789 -0.00000 0.00025 -0.00011 0.00014 3.10803 D158 -0.05325 -0.00000 0.00029 -0.00011 0.00018 -0.05307 D159 -0.00440 0.00000 0.00000 0.00004 0.00004 -0.00436 D160 3.11766 0.00000 0.00003 0.00004 0.00008 3.11773 D161 -3.10130 -0.00000 -0.00024 0.00009 -0.00015 -3.10144 D162 0.07928 -0.00001 -0.00009 -0.00007 -0.00016 0.07912 D163 0.01141 -0.00000 0.00001 -0.00005 -0.00004 0.01136 D164 -3.09120 -0.00001 0.00016 -0.00021 -0.00006 -3.09126 D165 -0.00483 -0.00000 -0.00001 0.00001 -0.00000 -0.00483 D166 3.13327 -0.00000 0.00002 -0.00000 0.00002 3.13329 D167 -3.12696 -0.00000 -0.00004 0.00000 -0.00004 -3.12700 D168 0.01115 -0.00000 -0.00001 -0.00001 -0.00002 0.01113 D169 -0.00923 0.00000 -0.00001 0.00002 0.00001 -0.00921 D170 -3.13791 -0.00000 -0.00002 0.00002 -0.00000 -3.13792 D171 3.09291 0.00001 -0.00016 0.00018 0.00002 3.09294 D172 -0.03577 0.00001 -0.00017 0.00018 0.00001 -0.03576 D173 0.00708 -0.00000 0.00001 -0.00004 -0.00003 0.00705 D174 -3.14155 -0.00000 0.00004 -0.00004 -0.00001 -3.14155 D175 -3.13101 -0.00000 -0.00002 -0.00003 -0.00005 -3.13106 D176 0.00354 -0.00000 0.00001 -0.00003 -0.00002 0.00352 D177 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D178 -3.13460 0.00000 -0.00003 0.00003 0.00000 -3.13460 D179 3.12855 0.00000 0.00001 0.00003 0.00004 3.12859 D180 -0.00599 0.00000 -0.00002 0.00003 0.00002 -0.00598 D181 -3.10957 -0.00000 -0.00006 -0.00005 -0.00011 -3.10968 D182 0.01627 0.00001 -0.00007 -0.00002 -0.00009 0.01618 D183 0.01937 0.00000 -0.00004 0.00005 0.00002 0.01938 D184 -3.13798 0.00002 -0.00004 0.00008 0.00004 -3.13794 D185 3.11668 0.00000 -0.00003 0.00015 0.00011 3.11680 D186 -0.01188 0.00001 -0.00005 0.00014 0.00009 -0.01179 D187 -0.01286 -0.00000 -0.00006 0.00005 -0.00001 -0.01287 D188 -3.14142 -0.00000 -0.00008 0.00004 -0.00003 -3.14145 D189 -0.00847 0.00000 0.00010 -0.00010 -0.00001 -0.00847 D190 3.13360 0.00001 0.00007 -0.00007 -0.00000 3.13360 D191 -3.13448 -0.00002 0.00010 -0.00013 -0.00003 -3.13451 D192 0.00758 -0.00001 0.00008 -0.00010 -0.00002 0.00756 D193 -0.00464 0.00000 0.00009 -0.00010 -0.00001 -0.00464 D194 -3.13777 0.00000 0.00004 -0.00005 -0.00001 -3.13777 D195 3.12402 -0.00000 0.00011 -0.00009 0.00002 3.12403 D196 -0.00911 -0.00000 0.00006 -0.00004 0.00001 -0.00910 D197 -0.00921 -0.00000 -0.00006 0.00005 -0.00001 -0.00922 D198 3.13957 0.00000 -0.00003 0.00006 0.00003 3.13960 D199 3.13191 -0.00001 -0.00004 0.00002 -0.00002 3.13189 D200 -0.00250 -0.00001 -0.00001 0.00003 0.00002 -0.00247 D201 0.01570 0.00000 -0.00003 0.00005 0.00002 0.01572 D202 -3.13309 -0.00000 -0.00006 0.00004 -0.00002 -3.13311 D203 -3.13439 0.00000 0.00002 0.00000 0.00002 -3.13437 D204 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007492 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-6.222330D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486828 -0.199793 -1.136114 2 6 0 -0.824192 -0.402837 -2.869374 3 1 0 -0.640607 -1.474446 -2.996286 4 1 0 -1.634545 -0.143000 -3.556719 5 6 0 0.456044 0.378630 -3.204586 6 1 0 0.534228 0.452269 -4.295396 7 1 0 0.393365 1.408249 -2.831075 8 6 0 1.728471 -0.297429 -2.671502 9 1 0 2.610099 0.086148 -3.191573 10 1 0 1.685937 -1.373147 -2.866990 11 15 0 1.984038 -0.032296 -0.841854 12 46 0 0.036312 0.273722 0.494532 13 6 0 -2.234344 -1.843288 -0.849243 14 6 0 -3.465465 -2.213285 -1.405826 15 6 0 -1.496362 -2.784617 -0.116189 16 6 0 -3.953799 -3.507395 -1.225444 17 1 0 -4.047183 -1.487858 -1.965270 18 6 0 -1.984056 -4.079411 0.054833 19 1 0 -0.550842 -2.490178 0.331956 20 6 0 -3.214321 -4.441230 -0.497165 21 1 0 -4.912746 -3.785651 -1.652128 22 1 0 -1.409538 -4.798874 0.630166 23 1 0 -3.599045 -5.446685 -0.355517 24 6 0 -2.882762 0.959125 -1.339268 25 6 0 -2.827208 1.973630 -2.305747 26 6 0 -3.973405 0.912223 -0.457408 27 6 0 -3.852069 2.914713 -2.401370 28 1 0 -1.982298 2.043927 -2.983183 29 6 0 -4.997987 1.849956 -0.562326 30 1 0 -4.013438 0.158162 0.319681 31 6 0 -4.941907 2.851694 -1.532514 32 1 0 -3.797001 3.695430 -3.153957 33 1 0 -5.832381 1.803998 0.130209 34 1 0 -5.739531 3.584697 -1.606396 35 6 0 2.914800 -1.513967 -0.319852 36 6 0 2.402730 -2.783662 -0.627911 37 6 0 4.040074 -1.412410 0.507178 38 6 0 3.023742 -3.932541 -0.142821 39 1 0 1.504928 -2.880848 -1.232200 40 6 0 4.658956 -2.564865 0.991154 41 1 0 4.420446 -0.435773 0.781327 42 6 0 4.157229 -3.825060 0.665633 43 1 0 2.620345 -4.909750 -0.391357 44 1 0 5.530526 -2.475062 1.632287 45 1 0 4.640318 -4.719508 1.047025 46 6 0 3.180883 1.349362 -0.822262 47 6 0 4.407050 1.252639 -1.499348 48 6 0 2.855993 2.534550 -0.151570 49 6 0 5.291733 2.328276 -1.508874 50 1 0 4.677983 0.329513 -2.004004 51 6 0 3.741394 3.613635 -0.170226 52 1 0 1.930528 2.590925 0.409622 53 6 0 4.956593 3.512573 -0.846655 54 1 0 6.241613 2.243255 -2.028220 55 1 0 3.483480 4.527900 0.355231 56 1 0 5.646597 4.351160 -0.854274 57 6 0 -1.585778 0.579242 1.698773 58 6 0 -2.272495 -0.462628 2.329287 59 6 0 -2.032971 1.892219 1.884768 60 6 0 -3.401134 -0.198901 3.113419 61 1 0 -1.944343 -1.489039 2.204183 62 6 0 -3.154394 2.158698 2.673105 63 1 0 -1.513622 2.716255 1.403691 64 6 0 -3.848834 1.112126 3.283212 65 1 0 -3.928494 -1.021047 3.591052 66 1 0 -3.489874 3.184420 2.803827 67 1 0 -4.726127 1.317148 3.890400 68 35 0 1.527984 0.567684 2.494619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143213 0.0700917 0.0637286 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.8682220083 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.6462542320 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25042 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000010 -0.000019 Ang= 0.00 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240655 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25042 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000028132 -0.000005248 -0.000018851 2 6 0.000014538 -0.000014669 0.000000235 3 1 -0.000005192 0.000008387 0.000000302 4 1 -0.000001988 0.000009577 0.000004623 5 6 0.000021552 0.000006078 -0.000012610 6 1 -0.000005838 0.000002434 -0.000002190 7 1 0.000000194 0.000013186 -0.000003226 8 6 -0.000000836 0.000019884 -0.000016862 9 1 0.000012888 0.000010923 -0.000005788 10 1 0.000000648 -0.000008583 0.000002137 11 15 -0.000051962 -0.000132075 0.000006886 12 46 -0.000078865 0.000168097 0.000023058 13 6 0.000035678 0.000029572 0.000030765 14 6 -0.000043368 -0.000013637 -0.000033543 15 6 -0.000002020 -0.000012106 0.000011881 16 6 -0.000000069 -0.000017346 0.000009308 17 1 -0.000018651 -0.000010091 0.000005476 18 6 -0.000009799 0.000011607 0.000004123 19 1 0.000001150 0.000007919 -0.000000893 20 6 0.000029555 0.000009061 0.000011265 21 1 -0.000000553 0.000003207 0.000002342 22 1 -0.000003834 -0.000001208 0.000004211 23 1 -0.000005482 0.000000465 0.000002230 24 6 0.000006012 -0.000022135 0.000012114 25 6 0.000004337 -0.000002706 -0.000010438 26 6 0.000002828 0.000029557 0.000029427 27 6 0.000003708 -0.000012384 -0.000002577 28 1 -0.000007390 -0.000007820 0.000010554 29 6 0.000006413 -0.000000571 0.000000948 30 1 0.000009002 -0.000004445 -0.000028149 31 6 0.000001793 0.000000160 -0.000004739 32 1 0.000001482 -0.000000020 0.000000406 33 1 0.000000153 -0.000006298 0.000004338 34 1 -0.000000780 -0.000004426 -0.000002638 35 6 0.000003456 0.000038120 0.000010098 36 6 0.000004103 -0.000019667 -0.000010004 37 6 0.000006681 -0.000018104 0.000034239 38 6 -0.000000210 0.000014729 0.000003299 39 1 0.000009893 0.000002752 0.000002736 40 6 0.000003013 -0.000001735 0.000001310 41 1 -0.000000515 0.000010467 -0.000034029 42 6 -0.000011859 -0.000002850 -0.000002109 43 1 -0.000001325 0.000005829 0.000001555 44 1 -0.000003532 0.000002730 0.000002428 45 1 -0.000001898 0.000005658 -0.000001712 46 6 -0.000015574 0.000006594 0.000052398 47 6 0.000017452 0.000006708 -0.000020864 48 6 0.000004161 0.000007257 -0.000023441 49 6 -0.000000453 0.000017587 -0.000023910 50 1 0.000000182 0.000002252 -0.000003157 51 6 0.000007540 -0.000007274 0.000004523 52 1 0.000018143 0.000001227 0.000014332 53 6 -0.000008211 0.000007945 0.000005795 54 1 -0.000000421 0.000002012 -0.000001709 55 1 0.000004680 -0.000000885 -0.000004360 56 1 0.000000977 -0.000000126 -0.000002622 57 6 -0.000039878 -0.000058714 0.000009987 58 6 0.000033273 -0.000021506 0.000014032 59 6 0.000038615 -0.000019816 -0.000030092 60 6 -0.000017344 -0.000004099 0.000026662 61 1 -0.000013624 0.000004489 -0.000041686 62 6 -0.000013988 -0.000005678 0.000004517 63 1 0.000007201 -0.000007234 0.000004222 64 6 0.000003303 0.000010730 -0.000013921 65 1 -0.000006461 -0.000004520 -0.000000369 66 1 0.000000386 -0.000002423 0.000002345 67 1 -0.000000612 -0.000004651 0.000004845 68 35 0.000029404 -0.000022153 -0.000019466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168097 RMS 0.000022011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087245 RMS 0.000014232 Search for a local minimum. Step number 99 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 DE= -1.25D-07 DEPred=-6.22D-08 R= 2.01D+00 Trust test= 2.01D+00 RLast= 3.50D-02 DXMaxT set to 5.50D-02 ITU= 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 -1 ITU= 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 0 ITU= -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00054 0.00100 0.00207 0.00443 Eigenvalues --- 0.00575 0.00740 0.00907 0.01093 0.01263 Eigenvalues --- 0.01483 0.01570 0.01635 0.01743 0.01836 Eigenvalues --- 0.01940 0.02009 0.02022 0.02034 0.02057 Eigenvalues --- 0.02078 0.02085 0.02098 0.02100 0.02106 Eigenvalues --- 0.02115 0.02120 0.02124 0.02129 0.02132 Eigenvalues --- 0.02135 0.02137 0.02139 0.02143 0.02144 Eigenvalues --- 0.02146 0.02149 0.02153 0.02155 0.02159 Eigenvalues --- 0.02164 0.02166 0.02179 0.02179 0.02186 Eigenvalues --- 0.02190 0.02201 0.02216 0.02260 0.02274 Eigenvalues --- 0.02323 0.02359 0.02473 0.02518 0.02554 Eigenvalues --- 0.02779 0.03140 0.03359 0.04017 0.04411 Eigenvalues --- 0.04632 0.04833 0.05122 0.05787 0.06241 Eigenvalues --- 0.07016 0.07464 0.08127 0.08319 0.08591 Eigenvalues --- 0.08775 0.09161 0.09334 0.09832 0.10868 Eigenvalues --- 0.12317 0.13206 0.13968 0.14489 0.15338 Eigenvalues --- 0.15665 0.15696 0.15771 0.15912 0.15950 Eigenvalues --- 0.15978 0.15988 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16016 Eigenvalues --- 0.16025 0.16046 0.16101 0.16105 0.16119 Eigenvalues --- 0.16191 0.16215 0.16352 0.16388 0.16525 Eigenvalues --- 0.17103 0.17619 0.17843 0.20302 0.20984 Eigenvalues --- 0.21762 0.21944 0.21957 0.21998 0.22017 Eigenvalues --- 0.22030 0.22051 0.22057 0.22085 0.22122 Eigenvalues --- 0.22404 0.22801 0.23009 0.23256 0.23489 Eigenvalues --- 0.23596 0.23762 0.24277 0.24848 0.25194 Eigenvalues --- 0.25586 0.25974 0.27328 0.28008 0.29625 Eigenvalues --- 0.31184 0.33879 0.34052 0.34221 0.34255 Eigenvalues --- 0.34417 0.34583 0.34797 0.35008 0.35045 Eigenvalues --- 0.35073 0.35096 0.35126 0.35170 0.35192 Eigenvalues --- 0.35244 0.35266 0.35268 0.35278 0.35285 Eigenvalues --- 0.35411 0.35462 0.35476 0.35493 0.35529 Eigenvalues --- 0.35637 0.35935 0.35980 0.36099 0.36372 Eigenvalues --- 0.36735 0.37129 0.41000 0.41444 0.41638 Eigenvalues --- 0.41871 0.41936 0.42053 0.42191 0.42320 Eigenvalues --- 0.42637 0.42760 0.44066 0.44595 0.45219 Eigenvalues --- 0.45280 0.45448 0.45581 0.45718 0.45765 Eigenvalues --- 0.45851 0.46114 0.46157 0.46246 0.46355 Eigenvalues --- 0.46383 0.46412 0.46640 0.46767 0.46871 Eigenvalues --- 0.47201 0.51126 0.68793 Eigenvalue 1 is 6.44D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.45387 0.45358 -0.44370 -0.43397 -0.43289 D5 D4 D2 D1 D6 1 0.02790 0.02788 0.02743 0.02741 0.02675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.75703878D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75771 -1.39691 0.63921 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077736 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52752 -0.00000 -0.00001 -0.00001 -0.00002 3.52750 R2 4.31055 0.00006 0.00000 0.00007 0.00007 4.31063 R3 3.45471 0.00000 0.00001 -0.00001 -0.00000 3.45471 R4 3.44998 -0.00000 -0.00001 0.00002 0.00001 3.44999 R5 2.06850 -0.00000 0.00000 0.00001 0.00001 2.06851 R6 2.06718 0.00001 -0.00000 0.00001 0.00000 2.06718 R7 2.90432 -0.00000 0.00000 -0.00000 0.00000 2.90432 R8 2.07130 0.00000 -0.00000 0.00001 0.00001 2.07131 R9 2.07315 0.00001 -0.00000 0.00001 0.00001 2.07316 R10 2.90324 0.00000 -0.00002 0.00005 0.00003 2.90327 R11 2.06566 -0.00001 -0.00000 -0.00000 -0.00000 2.06566 R12 2.06767 0.00001 -0.00000 0.00001 0.00001 2.06768 R13 3.52687 -0.00000 0.00004 -0.00001 0.00003 3.52690 R14 4.50104 -0.00001 0.00001 -0.00006 -0.00006 4.50099 R15 3.45058 -0.00002 -0.00001 -0.00013 -0.00013 3.45044 R16 3.45453 -0.00001 0.00001 -0.00004 -0.00004 3.45449 R17 3.86111 0.00003 -0.00002 -0.00001 -0.00003 3.86108 R18 4.74763 0.00000 0.00006 -0.00005 0.00001 4.74765 R19 2.64720 -0.00005 0.00001 -0.00001 0.00000 2.64720 R20 2.65107 -0.00000 0.00000 -0.00002 -0.00002 2.65105 R21 2.63597 0.00001 -0.00000 -0.00001 -0.00002 2.63595 R22 2.05069 -0.00002 0.00000 -0.00001 -0.00001 2.05069 R23 2.63452 0.00001 -0.00000 0.00002 0.00001 2.63453 R24 2.05410 -0.00000 -0.00001 -0.00000 -0.00001 2.05410 R25 2.63836 -0.00002 -0.00000 0.00001 0.00001 2.63837 R26 2.05195 0.00000 0.00000 0.00000 0.00000 2.05196 R27 2.63829 0.00002 -0.00000 -0.00001 -0.00001 2.63829 R28 2.05164 0.00000 -0.00000 0.00000 0.00000 2.05165 R29 2.05191 -0.00000 0.00000 -0.00000 -0.00000 2.05191 R30 2.64992 -0.00001 0.00001 -0.00001 -0.00000 2.64992 R31 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R32 2.63556 -0.00001 0.00000 -0.00000 -0.00000 2.63555 R33 2.05080 0.00001 -0.00000 0.00000 0.00000 2.05080 R34 2.63216 0.00000 -0.00000 0.00000 0.00000 2.63217 R35 2.04761 0.00001 -0.00001 0.00003 0.00002 2.04763 R36 2.63658 -0.00001 0.00000 -0.00000 0.00000 2.63658 R37 2.05184 0.00000 -0.00000 0.00000 0.00000 2.05184 R38 2.63743 -0.00000 -0.00000 -0.00000 -0.00000 2.63743 R39 2.05097 -0.00000 0.00000 -0.00000 -0.00000 2.05097 R40 2.05186 -0.00000 -0.00000 -0.00000 -0.00000 2.05186 R41 2.65185 0.00001 -0.00001 -0.00001 -0.00002 2.65183 R42 2.64598 0.00000 0.00001 0.00002 0.00004 2.64601 R43 2.63269 -0.00001 0.00001 0.00000 0.00001 2.63270 R44 2.05334 0.00001 -0.00001 0.00001 0.00000 2.05335 R45 2.63574 0.00000 -0.00000 -0.00001 -0.00001 2.63573 R46 2.04725 0.00003 0.00000 0.00001 0.00001 2.04726 R47 2.63882 0.00001 -0.00001 -0.00001 -0.00001 2.63881 R48 2.05228 -0.00000 0.00000 -0.00000 -0.00000 2.05228 R49 2.63601 -0.00001 0.00001 0.00001 0.00001 2.63602 R50 2.05168 0.00000 0.00000 0.00000 0.00000 2.05168 R51 2.05179 -0.00000 0.00000 -0.00000 -0.00000 2.05178 R52 2.65322 -0.00002 0.00001 0.00000 0.00001 2.65323 R53 2.64565 0.00001 -0.00001 -0.00001 -0.00002 2.64563 R54 2.63191 0.00002 -0.00000 0.00000 -0.00000 2.63191 R55 2.05298 -0.00000 -0.00000 0.00001 0.00001 2.05299 R56 2.63798 -0.00001 0.00000 -0.00000 0.00000 2.63799 R57 2.04806 0.00001 -0.00001 0.00001 0.00001 2.04807 R58 2.64117 -0.00001 0.00000 0.00001 0.00001 2.64118 R59 2.05209 0.00000 -0.00000 0.00000 0.00000 2.05209 R60 2.63512 0.00001 -0.00001 -0.00000 -0.00001 2.63511 R61 2.05147 0.00000 0.00000 -0.00000 0.00000 2.05147 R62 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 R63 2.64198 0.00001 0.00000 0.00002 0.00003 2.64201 R64 2.64459 0.00001 0.00001 -0.00000 0.00000 2.64460 R65 2.64443 -0.00002 -0.00001 -0.00003 -0.00003 2.64440 R66 2.05003 -0.00003 0.00000 -0.00001 -0.00001 2.05002 R67 2.63891 -0.00002 0.00001 -0.00000 0.00001 2.63892 R68 2.05294 -0.00001 -0.00000 0.00000 0.00000 2.05294 R69 2.63754 0.00001 0.00000 0.00002 0.00002 2.63756 R70 2.05465 -0.00000 0.00000 -0.00000 -0.00000 2.05465 R71 2.63872 -0.00001 -0.00000 -0.00001 -0.00001 2.63870 R72 2.05428 -0.00000 -0.00000 -0.00000 -0.00000 2.05428 R73 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 A1 2.03680 -0.00000 -0.00001 -0.00004 -0.00005 2.03675 A2 1.76508 -0.00001 0.00005 0.00003 0.00009 1.76517 A3 1.81023 -0.00003 0.00004 -0.00007 -0.00003 1.81020 A4 1.92567 0.00002 -0.00006 0.00007 0.00001 1.92569 A5 2.04692 0.00002 -0.00001 0.00004 0.00003 2.04695 A6 1.84990 -0.00001 -0.00001 -0.00004 -0.00005 1.84985 A7 1.84801 0.00001 0.00004 0.00008 0.00012 1.84814 A8 1.86986 0.00001 0.00001 0.00001 0.00001 1.86987 A9 2.02964 -0.00001 -0.00005 -0.00001 -0.00006 2.02958 A10 1.85869 -0.00000 -0.00002 -0.00002 -0.00003 1.85866 A11 1.91006 0.00000 0.00003 -0.00005 -0.00001 1.91004 A12 1.93826 -0.00001 -0.00002 -0.00000 -0.00002 1.93824 A13 1.88666 0.00000 0.00001 -0.00000 0.00000 1.88666 A14 1.93409 0.00000 -0.00002 0.00003 0.00001 1.93410 A15 1.97195 -0.00000 0.00001 0.00004 0.00006 1.97201 A16 1.85443 -0.00000 0.00001 -0.00001 0.00001 1.85444 A17 1.89210 -0.00000 -0.00000 -0.00007 -0.00008 1.89202 A18 1.92003 0.00000 -0.00001 0.00001 -0.00001 1.92002 A19 1.92676 -0.00001 -0.00003 -0.00005 -0.00008 1.92668 A20 1.91606 -0.00000 -0.00002 -0.00002 -0.00004 1.91602 A21 1.97258 0.00001 0.00002 0.00006 0.00008 1.97266 A22 1.86642 0.00001 0.00001 0.00006 0.00007 1.86649 A23 1.88192 0.00000 -0.00001 -0.00004 -0.00005 1.88187 A24 1.89667 -0.00001 0.00003 -0.00001 0.00002 1.89669 A25 2.04465 0.00000 -0.00000 -0.00006 -0.00006 2.04459 A26 1.80779 0.00000 0.00003 0.00011 0.00014 1.80793 A27 1.77984 -0.00000 0.00004 -0.00008 -0.00004 1.77981 A28 1.93980 -0.00000 -0.00014 0.00014 -0.00001 1.93979 A29 2.01779 -0.00003 0.00014 -0.00026 -0.00012 2.01767 A30 1.85095 0.00004 -0.00006 0.00019 0.00013 1.85108 A31 1.68935 -0.00001 -0.00002 0.00005 0.00003 1.68937 A32 1.49298 0.00005 0.00001 -0.00001 -0.00000 1.49298 A33 2.99906 -0.00003 -0.00006 -0.00023 -0.00029 2.99877 A34 3.09900 -0.00004 0.00006 -0.00004 0.00002 3.09903 A35 1.54698 0.00003 0.00003 0.00017 0.00020 1.54718 A36 1.55545 -0.00006 -0.00004 -0.00020 -0.00024 1.55521 A37 2.13466 -0.00003 0.00002 -0.00006 -0.00004 2.13461 A38 2.06022 0.00004 -0.00001 0.00005 0.00005 2.06027 A39 2.08599 -0.00001 -0.00001 0.00001 -0.00000 2.08598 A40 2.09594 0.00003 0.00000 0.00001 0.00002 2.09595 A41 2.09368 -0.00002 0.00001 -0.00003 -0.00003 2.09365 A42 2.09346 -0.00001 -0.00001 0.00002 0.00001 2.09347 A43 2.09817 -0.00001 0.00001 -0.00001 -0.00001 2.09817 A44 2.08433 -0.00001 0.00001 -0.00002 -0.00001 2.08432 A45 2.10052 0.00001 -0.00002 0.00003 0.00002 2.10053 A46 2.09736 -0.00001 0.00001 -0.00002 -0.00001 2.09735 A47 2.08990 0.00000 -0.00000 0.00002 0.00001 2.08991 A48 2.09593 0.00001 -0.00000 0.00000 -0.00000 2.09592 A49 2.09492 0.00001 -0.00000 0.00001 0.00001 2.09492 A50 2.08904 -0.00000 -0.00001 -0.00001 -0.00002 2.08903 A51 2.09913 -0.00000 0.00001 0.00000 0.00001 2.09914 A52 2.09397 -0.00001 -0.00000 0.00000 -0.00000 2.09396 A53 2.09409 0.00001 -0.00000 -0.00000 -0.00001 2.09409 A54 2.09511 0.00000 0.00001 0.00000 0.00001 2.09512 A55 2.10094 -0.00007 0.00002 -0.00003 -0.00001 2.10094 A56 2.09798 0.00009 -0.00003 0.00005 0.00002 2.09800 A57 2.08068 -0.00001 0.00000 -0.00001 -0.00001 2.08067 A58 2.10170 0.00001 -0.00001 0.00001 0.00001 2.10171 A59 2.10359 -0.00002 0.00001 -0.00002 -0.00001 2.10358 A60 2.07785 0.00001 -0.00000 0.00000 0.00000 2.07785 A61 2.09652 0.00000 0.00001 0.00000 0.00001 2.09653 A62 2.09745 0.00002 -0.00001 0.00004 0.00002 2.09747 A63 2.08904 -0.00002 0.00001 -0.00004 -0.00003 2.08901 A64 2.09535 0.00000 0.00000 -0.00000 0.00000 2.09535 A65 2.08913 -0.00000 0.00000 -0.00001 -0.00000 2.08913 A66 2.09871 0.00000 -0.00001 0.00001 0.00000 2.09871 A67 2.10136 0.00000 -0.00000 0.00001 0.00000 2.10136 A68 2.08167 -0.00001 0.00001 -0.00002 -0.00001 2.08167 A69 2.10000 0.00000 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0.00003 -3.13457 D179 3.12859 0.00000 -0.00004 0.00004 0.00000 3.12859 D180 -0.00598 0.00000 -0.00001 0.00004 0.00003 -0.00595 D181 -3.10968 -0.00000 -0.00001 -0.00004 -0.00004 -3.10972 D182 0.01618 0.00001 -0.00002 0.00014 0.00012 0.01630 D183 0.01938 0.00000 0.00002 0.00003 0.00005 0.01944 D184 -3.13794 0.00002 0.00001 0.00021 0.00022 -3.13772 D185 3.11680 0.00000 -0.00001 0.00010 0.00009 3.11689 D186 -0.01179 0.00001 0.00003 0.00012 0.00015 -0.01163 D187 -0.01287 -0.00000 -0.00004 0.00004 0.00000 -0.01287 D188 -3.14145 -0.00000 0.00000 0.00006 0.00006 -3.14139 D189 -0.00847 0.00000 0.00000 -0.00006 -0.00006 -0.00853 D190 3.13360 0.00001 0.00001 -0.00000 0.00001 3.13361 D191 -3.13451 -0.00002 0.00002 -0.00024 -0.00022 -3.13473 D192 0.00756 -0.00001 0.00002 -0.00018 -0.00016 0.00740 D193 -0.00464 0.00000 0.00002 -0.00007 -0.00005 -0.00470 D194 -3.13777 0.00000 0.00001 -0.00003 -0.00001 -3.13779 D195 3.12403 -0.00000 -0.00002 -0.00010 -0.00012 3.12392 D196 -0.00910 -0.00000 -0.00002 -0.00005 -0.00007 -0.00917 D197 -0.00922 -0.00000 -0.00002 0.00002 0.00001 -0.00922 D198 3.13960 -0.00000 0.00001 0.00002 0.00003 3.13963 D199 3.13189 -0.00001 -0.00003 -0.00004 -0.00006 3.13183 D200 -0.00247 -0.00001 -0.00000 -0.00004 -0.00004 -0.00251 D201 0.01572 0.00000 0.00001 0.00004 0.00005 0.01577 D202 -3.13311 -0.00000 -0.00002 0.00004 0.00003 -3.13308 D203 -3.13437 0.00000 0.00001 -0.00000 0.00001 -3.13436 D204 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003176 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.365047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486771 -0.200003 -1.136104 2 6 0 -0.824241 -0.403221 -2.869374 3 1 0 -0.640548 -1.474816 -2.996287 4 1 0 -1.634643 -0.143506 -3.556709 5 6 0 0.455894 0.378364 -3.204698 6 1 0 0.534049 0.451898 -4.295522 7 1 0 0.393116 1.408016 -2.831286 8 6 0 1.728483 -0.297468 -2.671670 9 1 0 2.609977 0.086417 -3.191738 10 1 0 1.686155 -1.373179 -2.867283 11 15 0 1.984157 -0.032460 -0.842004 12 46 0 0.036494 0.274292 0.494252 13 6 0 -2.233920 -1.843571 -0.848706 14 6 0 -3.464855 -2.214051 -1.405380 15 6 0 -1.495895 -2.784444 -0.115130 16 6 0 -3.952969 -3.508177 -1.224584 17 1 0 -4.046562 -1.488969 -1.965275 18 6 0 -1.983354 -4.079281 0.056298 19 1 0 -0.550503 -2.489636 0.333033 20 6 0 -3.213436 -4.441574 -0.495789 21 1 0 -4.911761 -3.786813 -1.651368 22 1 0 -1.408776 -4.798397 0.632007 23 1 0 -3.597977 -5.447055 -0.353832 24 6 0 -2.883025 0.958513 -1.339418 25 6 0 -2.827804 1.972797 -2.306146 26 6 0 -3.973612 0.911536 -0.457496 27 6 0 -3.852942 2.913556 -2.401972 28 1 0 -1.982942 2.043159 -2.983638 29 6 0 -4.998492 1.848921 -0.562636 30 1 0 -4.013373 0.157732 0.319870 31 6 0 -4.942745 2.850428 -1.533080 32 1 0 -3.798124 3.694096 -3.154761 33 1 0 -5.832839 1.802891 0.129950 34 1 0 -5.740587 3.583176 -1.607118 35 6 0 2.914389 -1.514317 -0.319831 36 6 0 2.402221 -2.783920 -0.628062 37 6 0 4.039327 -1.412967 0.507713 38 6 0 3.022828 -3.932912 -0.142702 39 1 0 1.504629 -2.881010 -1.232684 40 6 0 4.657786 -2.565524 0.991964 41 1 0 4.419723 -0.436395 0.782093 42 6 0 4.155983 -3.825643 0.666233 43 1 0 2.619332 -4.910032 -0.391427 44 1 0 5.529087 -2.475869 1.633487 45 1 0 4.638751 -4.720165 1.047852 46 6 0 3.181223 1.348981 -0.822460 47 6 0 4.407677 1.251912 -1.498985 48 6 0 2.856076 2.534466 -0.152439 49 6 0 5.292378 2.327533 -1.508610 50 1 0 4.678779 0.328546 -2.003118 51 6 0 3.741510 3.613526 -0.171178 52 1 0 1.930310 2.591077 0.408237 53 6 0 4.956989 3.512130 -0.847043 54 1 0 6.242485 2.242274 -2.027504 55 1 0 3.483394 4.528024 0.353773 56 1 0 5.647035 4.350681 -0.854710 57 6 0 -1.585507 0.580149 1.698498 58 6 0 -2.271521 -0.461684 2.329869 59 6 0 -2.033387 1.892994 1.883790 60 6 0 -3.400127 -0.198089 3.114063 61 1 0 -1.942721 -1.487972 2.205501 62 6 0 -3.154755 2.159367 2.672249 63 1 0 -1.514684 2.717039 1.402030 64 6 0 -3.848506 1.112809 3.283148 65 1 0 -3.926904 -1.020223 3.592358 66 1 0 -3.490735 3.184995 2.802403 67 1 0 -4.725767 1.317724 3.890415 68 35 0 1.527803 0.568827 2.494533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143183 0.0700952 0.0637305 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.8946012865 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.6726331031 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25043 LenP2D= 76382. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000129 -0.000004 -0.000008 Ang= 0.01 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240663 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25043 LenP2D= 76382. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000022780 -0.000004909 -0.000024107 2 6 0.000010419 -0.000012676 0.000008762 3 1 -0.000003764 0.000004365 -0.000006653 4 1 -0.000003223 0.000009689 0.000004103 5 6 0.000013019 0.000006793 -0.000013095 6 1 -0.000002957 0.000002961 -0.000004419 7 1 0.000001909 0.000010735 -0.000002233 8 6 0.000007448 0.000014896 -0.000010134 9 1 0.000008912 0.000006053 -0.000002164 10 1 -0.000003715 -0.000004889 0.000000833 11 15 -0.000027501 -0.000099644 0.000002727 12 46 -0.000064853 0.000154695 0.000011992 13 6 0.000033964 0.000030466 0.000026123 14 6 -0.000043706 -0.000007847 -0.000031325 15 6 -0.000003377 -0.000015738 0.000014942 16 6 -0.000001696 -0.000021527 0.000012313 17 1 -0.000012653 -0.000008715 0.000003575 18 6 -0.000013873 0.000012638 0.000000417 19 1 -0.000000997 0.000006365 -0.000000060 20 6 0.000030053 0.000010900 0.000010968 21 1 -0.000000362 0.000003795 0.000001302 22 1 -0.000002570 -0.000001315 0.000004332 23 1 -0.000005879 -0.000000240 0.000001952 24 6 0.000005460 -0.000021156 0.000011558 25 6 0.000004699 -0.000002146 -0.000008177 26 6 0.000003330 0.000021211 0.000025519 27 6 0.000003999 -0.000010710 -0.000001847 28 1 -0.000006844 -0.000006902 0.000008693 29 6 0.000003278 -0.000002288 -0.000000693 30 1 0.000007826 -0.000000259 -0.000020460 31 6 0.000001062 0.000000408 -0.000004407 32 1 0.000001458 -0.000000206 -0.000000326 33 1 0.000000592 -0.000005676 0.000003713 34 1 -0.000000232 -0.000003999 -0.000001918 35 6 -0.000017031 0.000022405 0.000001646 36 6 0.000008703 -0.000024858 0.000000962 37 6 0.000009671 -0.000013187 0.000031013 38 6 0.000004533 0.000018358 0.000003600 39 1 0.000006982 0.000007313 0.000000160 40 6 0.000002097 -0.000006205 0.000003280 41 1 0.000001201 0.000010580 -0.000028333 42 6 -0.000014394 0.000000866 -0.000006030 43 1 -0.000003039 0.000003241 0.000000643 44 1 -0.000003022 0.000002844 0.000002539 45 1 -0.000001786 0.000005132 -0.000000260 46 6 -0.000025113 0.000001556 0.000056385 47 6 0.000022784 0.000003419 -0.000019388 48 6 0.000006548 0.000012472 -0.000026230 49 6 -0.000002502 0.000017153 -0.000025583 50 1 0.000000448 0.000003868 -0.000003890 51 6 0.000013912 -0.000008748 0.000002654 52 1 0.000012331 0.000002362 0.000005946 53 6 -0.000011598 0.000004997 0.000008552 54 1 0.000000220 0.000001596 -0.000000900 55 1 0.000004466 -0.000000586 -0.000003913 56 1 0.000001352 0.000001084 -0.000001987 57 6 -0.000018973 -0.000066089 0.000001709 58 6 0.000022882 -0.000015543 0.000014412 59 6 0.000031705 -0.000015331 -0.000022604 60 6 -0.000011739 -0.000001969 0.000018296 61 1 -0.000010254 0.000005076 -0.000032193 62 6 -0.000013379 -0.000005951 0.000006933 63 1 0.000002937 -0.000008493 0.000006222 64 6 0.000001852 0.000005655 -0.000011268 65 1 -0.000005299 -0.000004317 -0.000000282 66 1 0.000001289 -0.000002553 0.000001808 67 1 -0.000000346 -0.000003925 0.000004344 68 35 0.000020558 -0.000017350 -0.000010049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154695 RMS 0.000019238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075097 RMS 0.000011618 Search for a local minimum. Step number 100 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -7.47D-08 DEPred=-1.37D-07 R= 5.47D-01 Trust test= 5.47D-01 RLast= 9.43D-03 DXMaxT set to 5.50D-02 ITU= 0 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 -1 ITU= -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 0 ITU= 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00054 0.00098 0.00223 0.00449 Eigenvalues --- 0.00563 0.00711 0.00884 0.01098 0.01190 Eigenvalues --- 0.01488 0.01570 0.01631 0.01744 0.01828 Eigenvalues --- 0.01938 0.02009 0.02024 0.02030 0.02050 Eigenvalues --- 0.02076 0.02085 0.02090 0.02100 0.02106 Eigenvalues --- 0.02107 0.02120 0.02124 0.02127 0.02130 Eigenvalues --- 0.02134 0.02137 0.02140 0.02143 0.02144 Eigenvalues --- 0.02146 0.02150 0.02152 0.02154 0.02159 Eigenvalues --- 0.02164 0.02166 0.02175 0.02179 0.02186 Eigenvalues --- 0.02191 0.02208 0.02213 0.02257 0.02271 Eigenvalues --- 0.02323 0.02345 0.02459 0.02485 0.02542 Eigenvalues --- 0.02629 0.03154 0.03385 0.04002 0.04397 Eigenvalues --- 0.04633 0.04788 0.05044 0.05526 0.06015 Eigenvalues --- 0.06755 0.07473 0.08138 0.08308 0.08476 Eigenvalues --- 0.08634 0.09008 0.09337 0.09354 0.10793 Eigenvalues --- 0.12323 0.13185 0.13825 0.14551 0.15026 Eigenvalues --- 0.15599 0.15709 0.15772 0.15881 0.15948 Eigenvalues --- 0.15978 0.15987 0.15989 0.15994 0.15998 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16015 Eigenvalues --- 0.16023 0.16027 0.16045 0.16102 0.16133 Eigenvalues --- 0.16149 0.16346 0.16366 0.16413 0.16519 Eigenvalues --- 0.17190 0.17526 0.17714 0.20223 0.20926 Eigenvalues --- 0.21725 0.21935 0.21955 0.21996 0.22016 Eigenvalues --- 0.22030 0.22056 0.22067 0.22080 0.22135 Eigenvalues --- 0.22211 0.22703 0.22924 0.23014 0.23303 Eigenvalues --- 0.23597 0.23648 0.24402 0.24787 0.25109 Eigenvalues --- 0.25652 0.26190 0.27061 0.27930 0.29631 Eigenvalues --- 0.30392 0.33836 0.34052 0.34215 0.34255 Eigenvalues --- 0.34408 0.34594 0.34796 0.35005 0.35045 Eigenvalues --- 0.35071 0.35096 0.35126 0.35164 0.35192 Eigenvalues --- 0.35244 0.35266 0.35268 0.35277 0.35284 Eigenvalues --- 0.35362 0.35461 0.35473 0.35492 0.35518 Eigenvalues --- 0.35529 0.35916 0.35948 0.36054 0.36369 Eigenvalues --- 0.36700 0.36809 0.40870 0.41462 0.41727 Eigenvalues --- 0.41838 0.41884 0.42071 0.42184 0.42213 Eigenvalues --- 0.42512 0.42772 0.43991 0.44517 0.45068 Eigenvalues --- 0.45238 0.45429 0.45562 0.45754 0.45767 Eigenvalues --- 0.45849 0.46057 0.46168 0.46247 0.46367 Eigenvalues --- 0.46389 0.46412 0.46694 0.46740 0.46773 Eigenvalues --- 0.47175 0.51032 0.54829 Eigenvalue 1 is 5.33D-05 Eigenvector: D82 D81 D59 D65 D62 1 0.45736 0.45694 -0.44045 -0.43330 -0.43323 D5 D4 D2 D1 D6 1 0.02487 0.02460 0.02448 0.02420 0.02376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.30672075D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.66255 -1.82486 0.48741 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00183487 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52750 -0.00000 0.00003 0.00003 0.00006 3.52756 R2 4.31063 0.00004 0.00012 -0.00005 0.00008 4.31070 R3 3.45471 -0.00000 0.00001 -0.00003 -0.00002 3.45469 R4 3.44999 -0.00000 0.00001 -0.00003 -0.00001 3.44997 R5 2.06851 -0.00001 0.00002 -0.00001 0.00001 2.06852 R6 2.06718 0.00000 -0.00001 0.00001 0.00000 2.06719 R7 2.90432 -0.00000 -0.00001 -0.00002 -0.00003 2.90429 R8 2.07131 -0.00000 0.00001 -0.00000 0.00001 2.07132 R9 2.07316 0.00001 0.00002 -0.00000 0.00002 2.07318 R10 2.90327 0.00000 0.00006 0.00003 0.00009 2.90336 R11 2.06566 -0.00001 -0.00001 0.00000 -0.00001 2.06565 R12 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-3.13074 0.00000 -0.00001 -0.00001 -0.00002 -3.13076 D107 3.13124 0.00000 0.00007 -0.00001 0.00006 3.13130 D108 -0.00414 -0.00000 0.00003 -0.00003 0.00000 -0.00414 D109 -3.06554 -0.00000 -0.00005 -0.00002 -0.00007 -3.06561 D110 0.06545 -0.00000 -0.00002 -0.00001 -0.00003 0.06542 D111 -0.01461 0.00000 -0.00010 0.00002 -0.00008 -0.01469 D112 3.11638 0.00000 -0.00007 0.00003 -0.00004 3.11634 D113 3.07217 -0.00000 0.00010 0.00002 0.00012 3.07229 D114 -0.04942 0.00000 0.00028 0.00000 0.00028 -0.04914 D115 0.02108 -0.00000 0.00015 -0.00001 0.00013 0.02122 D116 -3.10050 0.00001 0.00032 -0.00003 0.00029 -3.10021 D117 0.00024 -0.00000 -0.00001 0.00000 -0.00001 0.00023 D118 3.14137 0.00000 0.00002 -0.00000 0.00002 3.14139 D119 -3.13090 -0.00000 -0.00004 -0.00001 -0.00005 -3.13095 D120 0.01022 -0.00000 -0.00000 -0.00001 -0.00002 0.01021 D121 -0.01330 -0.00000 -0.00009 -0.00001 -0.00010 -0.01340 D122 -3.13606 0.00000 -0.00001 -0.00002 -0.00003 -3.13609 D123 3.10838 -0.00001 -0.00026 0.00001 -0.00026 3.10813 D124 -0.01437 -0.00001 -0.00019 -0.00000 -0.00019 -0.01456 D125 0.00777 -0.00000 0.00007 -0.00002 0.00004 0.00781 D126 3.14086 -0.00000 0.00000 -0.00002 -0.00001 3.14084 D127 -3.13336 -0.00000 0.00004 -0.00002 0.00001 -3.13335 D128 -0.00027 -0.00000 -0.00003 -0.00002 -0.00004 -0.00031 D129 -0.00124 0.00000 -0.00002 0.00003 0.00001 -0.00123 D130 -3.13432 0.00000 0.00004 0.00002 0.00007 -3.13425 D131 3.12132 0.00000 -0.00010 0.00004 -0.00006 3.12126 D132 -0.01176 -0.00000 -0.00004 0.00003 -0.00000 -0.01177 D133 -3.04147 -0.00000 0.00026 -0.00008 0.00018 -3.04130 D134 0.07910 0.00000 0.00016 -0.00006 0.00010 0.07920 D135 -0.02586 -0.00001 -0.00004 -0.00005 -0.00009 -0.02595 D136 3.09471 -0.00000 -0.00014 -0.00003 -0.00017 3.09454 D137 3.03822 -0.00000 -0.00028 0.00008 -0.00020 3.03802 D138 -0.08849 0.00000 -0.00020 0.00018 -0.00002 -0.08851 D139 0.02555 0.00000 0.00002 0.00004 0.00006 0.02561 D140 -3.10116 0.00001 0.00009 0.00015 0.00024 -3.10092 D141 0.00981 0.00000 0.00005 0.00002 0.00006 0.00987 D142 -3.13732 0.00000 0.00004 -0.00001 0.00003 -3.13728 D143 -3.11099 0.00000 0.00014 -0.00000 0.00014 -3.11085 D144 0.02507 0.00000 0.00014 -0.00003 0.00011 0.02518 D145 -0.00933 -0.00000 0.00001 -0.00000 0.00000 -0.00933 D146 -3.14088 -0.00000 0.00002 -0.00001 0.00001 -3.14087 D147 3.11733 -0.00001 -0.00007 -0.00011 -0.00018 3.11715 D148 -0.01422 -0.00001 -0.00006 -0.00011 -0.00017 -0.01438 D149 0.00671 0.00000 -0.00003 0.00003 -0.00000 0.00671 D150 3.13811 -0.00000 -0.00005 0.00000 -0.00005 3.13805 D151 -3.12933 0.00000 -0.00002 0.00005 0.00003 -3.12930 D152 0.00207 -0.00000 -0.00005 0.00002 -0.00002 0.00205 D153 -0.00695 -0.00000 0.00000 -0.00003 -0.00003 -0.00698 D154 -3.13834 0.00000 0.00003 -0.00001 0.00002 -3.13833 D155 3.12454 -0.00000 -0.00002 -0.00003 -0.00004 3.12450 D156 -0.00685 -0.00000 0.00001 -0.00000 0.00001 -0.00684 D157 3.10789 -0.00000 -0.00014 -0.00012 -0.00026 3.10763 D158 -0.05319 -0.00000 -0.00009 -0.00011 -0.00020 -0.05339 D159 -0.00436 0.00000 -0.00002 0.00008 0.00005 -0.00431 D160 3.11774 0.00000 0.00003 0.00009 0.00012 3.11786 D161 -3.10133 0.00000 0.00010 0.00013 0.00023 -3.10110 D162 0.07914 -0.00000 -0.00006 0.00012 0.00006 0.07920 D163 0.01135 -0.00000 -0.00001 -0.00006 -0.00007 0.01128 D164 -3.09136 -0.00001 -0.00017 -0.00007 -0.00024 -3.09160 D165 -0.00481 -0.00000 0.00005 -0.00005 0.00000 -0.00481 D166 3.13328 -0.00000 0.00001 -0.00003 -0.00002 3.13326 D167 -3.12699 -0.00000 0.00000 -0.00006 -0.00006 -3.12705 D168 0.01111 -0.00000 -0.00004 -0.00004 -0.00008 0.01103 D169 -0.00920 0.00000 0.00002 0.00001 0.00003 -0.00917 D170 -3.13790 -0.00000 0.00002 -0.00001 0.00001 -3.13789 D171 3.09304 0.00000 0.00017 0.00002 0.00019 3.09323 D172 -0.03566 0.00000 0.00018 0.00000 0.00018 -0.03548 D173 0.00704 -0.00000 -0.00005 0.00000 -0.00004 0.00699 D174 3.14158 0.00000 -0.00011 0.00005 -0.00006 3.14153 D175 -3.13105 -0.00000 -0.00000 -0.00002 -0.00002 -3.13108 D176 0.00350 0.00000 -0.00006 0.00003 -0.00003 0.00346 D177 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00000 D178 -3.13457 0.00000 0.00007 -0.00003 0.00004 -3.13453 D179 3.12859 0.00000 0.00001 0.00004 0.00005 3.12864 D180 -0.00595 0.00000 0.00007 -0.00001 0.00006 -0.00589 D181 -3.10972 -0.00000 -0.00018 0.00014 -0.00003 -3.10975 D182 0.01630 0.00001 0.00016 0.00021 0.00037 0.01668 D183 0.01944 0.00000 0.00014 -0.00010 0.00004 0.01948 D184 -3.13772 0.00001 0.00048 -0.00003 0.00045 -3.13728 D185 3.11689 0.00000 0.00026 -0.00012 0.00015 3.11703 D186 -0.01163 0.00000 0.00040 -0.00016 0.00024 -0.01140 D187 -0.01287 -0.00000 -0.00003 0.00011 0.00008 -0.01279 D188 -3.14139 -0.00000 0.00011 0.00007 0.00017 -3.14122 D189 -0.00853 0.00000 -0.00012 0.00001 -0.00011 -0.00864 D190 3.13361 0.00001 0.00002 0.00004 0.00006 3.13366 D191 -3.13473 -0.00001 -0.00046 -0.00005 -0.00051 -3.13524 D192 0.00740 -0.00001 -0.00031 -0.00003 -0.00034 0.00706 D193 -0.00470 0.00000 -0.00010 -0.00005 -0.00015 -0.00485 D194 -3.13779 0.00000 -0.00002 -0.00003 -0.00006 -3.13784 D195 3.12392 -0.00000 -0.00023 -0.00000 -0.00024 3.12368 D196 -0.00917 -0.00000 -0.00016 0.00001 -0.00015 -0.00932 D197 -0.00922 -0.00000 -0.00001 0.00005 0.00004 -0.00918 D198 3.13963 -0.00000 0.00009 -0.00003 0.00005 3.13968 D199 3.13183 -0.00001 -0.00015 0.00003 -0.00012 3.13171 D200 -0.00251 -0.00000 -0.00006 -0.00006 -0.00011 -0.00262 D201 0.01577 0.00000 0.00012 -0.00004 0.00009 0.01585 D202 -3.13308 -0.00000 0.00002 0.00005 0.00007 -3.13301 D203 -3.13436 0.00000 0.00004 -0.00005 -0.00001 -3.13437 D204 -0.00002 -0.00000 -0.00006 0.00004 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008518 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-2.948525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486661 -0.199583 -1.136276 2 6 0 -0.824356 -0.402266 -2.869727 3 1 0 -0.641034 -1.473848 -2.997335 4 1 0 -1.634662 -0.141863 -3.556916 5 6 0 0.456043 0.379000 -3.204708 6 1 0 0.534373 0.452690 -4.295514 7 1 0 0.393520 1.408610 -2.831112 8 6 0 1.728500 -0.297296 -2.671814 9 1 0 2.609994 0.086501 -3.191938 10 1 0 1.685813 -1.372984 -2.867581 11 15 0 1.984498 -0.032578 -0.842158 12 46 0 0.036827 0.275783 0.493616 13 6 0 -2.232724 -1.843600 -0.848697 14 6 0 -3.463198 -2.214985 -1.405764 15 6 0 -1.494381 -2.783850 -0.114686 16 6 0 -3.950568 -3.509377 -1.224964 17 1 0 -4.045065 -1.490376 -1.966089 18 6 0 -1.981064 -4.078994 0.056741 19 1 0 -0.549309 -2.488364 0.333695 20 6 0 -3.210701 -4.442183 -0.495732 21 1 0 -4.909001 -3.788709 -1.652104 22 1 0 -1.406189 -4.797638 0.632747 23 1 0 -3.594628 -5.447900 -0.353794 24 6 0 -2.883746 0.957972 -1.339285 25 6 0 -2.829261 1.972421 -2.305875 26 6 0 -3.974254 0.910171 -0.457316 27 6 0 -3.855068 2.912459 -2.401584 28 1 0 -1.984448 2.043435 -2.983379 29 6 0 -4.999841 1.846796 -0.562375 30 1 0 -4.013412 0.156421 0.320167 31 6 0 -4.944835 2.848443 -1.532713 32 1 0 -3.800803 3.693118 -3.154293 33 1 0 -5.834121 1.800095 0.130243 34 1 0 -5.743193 3.580636 -1.606649 35 6 0 2.913311 -1.514990 -0.319550 36 6 0 2.400307 -2.784273 -0.627714 37 6 0 4.037897 -1.414354 0.508592 38 6 0 3.019795 -3.933640 -0.141804 39 1 0 1.502875 -2.880883 -1.232664 40 6 0 4.655202 -2.567277 0.993418 41 1 0 4.418811 -0.438002 0.783115 42 6 0 4.152616 -3.827090 0.667689 43 1 0 2.615622 -4.910473 -0.390551 44 1 0 5.526218 -2.478150 1.635401 45 1 0 4.634495 -4.721884 1.049784 46 6 0 3.182203 1.348247 -0.822775 47 6 0 4.409063 1.250536 -1.498461 48 6 0 2.856747 2.534251 -0.153833 49 6 0 5.293886 2.326061 -1.508246 50 1 0 4.680314 0.326788 -2.001828 51 6 0 3.742313 3.613198 -0.172721 52 1 0 1.930487 2.591299 0.405999 53 6 0 4.958227 3.511160 -0.847704 54 1 0 6.244328 2.240345 -2.026457 55 1 0 3.483936 4.528095 0.351410 56 1 0 5.648418 4.349591 -0.855477 57 6 0 -1.584976 0.581180 1.698266 58 6 0 -2.269100 -0.461205 2.330841 59 6 0 -2.034814 1.893453 1.882867 60 6 0 -3.397672 -0.198770 3.115410 61 1 0 -1.938565 -1.487027 2.207402 62 6 0 -3.156085 2.158720 2.671832 63 1 0 -1.517805 2.717983 1.400112 64 6 0 -3.847945 1.111583 3.283843 65 1 0 -3.922866 -1.021363 3.594646 66 1 0 -3.493484 3.183955 2.801413 67 1 0 -4.725173 1.315584 3.891459 68 35 0 1.527252 0.570621 2.494502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143114 0.0701022 0.0637367 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.9764240879 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.7544529984 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76376. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000087 0.000001 -0.000022 Ang= 0.01 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240694 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76376. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001752 0.000003082 -0.000022502 2 6 0.000006574 -0.000011452 0.000022023 3 1 0.000001043 -0.000002834 -0.000017052 4 1 -0.000005255 0.000006879 0.000003357 5 6 -0.000007324 0.000008839 -0.000010048 6 1 0.000002827 0.000005445 -0.000009033 7 1 0.000001868 0.000004490 0.000000458 8 6 0.000022865 0.000004966 0.000005455 9 1 0.000000427 -0.000002270 0.000003792 10 1 -0.000010108 0.000004368 -0.000001178 11 15 0.000031365 -0.000021555 -0.000011509 12 46 -0.000037964 0.000082759 -0.000019998 13 6 0.000030105 0.000028490 0.000014114 14 6 -0.000035785 0.000004224 -0.000023127 15 6 -0.000007507 -0.000024938 0.000016423 16 6 -0.000004751 -0.000029769 0.000014648 17 1 -0.000001361 -0.000006030 0.000001113 18 6 -0.000022054 0.000012169 -0.000006612 19 1 -0.000001290 0.000003132 0.000001867 20 6 0.000028875 0.000016914 0.000010755 21 1 -0.000001089 0.000004187 -0.000000161 22 1 -0.000000003 -0.000001442 0.000004763 23 1 -0.000005848 -0.000002217 0.000001542 24 6 0.000004048 -0.000018910 0.000009407 25 6 0.000002735 0.000003310 -0.000001502 26 6 0.000004652 0.000000747 0.000013809 27 6 0.000002393 -0.000005166 0.000000284 28 1 -0.000002358 -0.000005791 0.000002132 29 6 -0.000002636 -0.000002044 -0.000002722 30 1 0.000003862 0.000007953 -0.000003422 31 6 0.000000663 -0.000002691 -0.000003912 32 1 0.000001841 -0.000000841 -0.000002204 33 1 0.000001849 -0.000004589 0.000001768 34 1 0.000001779 -0.000002855 -0.000000386 35 6 -0.000044417 -0.000010177 0.000000686 36 6 0.000015086 -0.000022872 0.000015256 37 6 0.000012595 -0.000000702 0.000016587 38 6 0.000009332 0.000020218 0.000002601 39 1 -0.000001996 0.000013331 -0.000003117 40 6 -0.000001464 -0.000011532 0.000004890 41 1 0.000002398 0.000008301 -0.000014361 42 6 -0.000015015 0.000007744 -0.000010324 43 1 -0.000005246 -0.000001121 -0.000000007 44 1 -0.000002171 0.000002861 0.000002327 45 1 -0.000001838 0.000003274 0.000003159 46 6 -0.000032552 -0.000004799 0.000047097 47 6 0.000026804 -0.000004714 -0.000013995 48 6 0.000008352 0.000016349 -0.000027812 49 6 -0.000007006 0.000015409 -0.000024560 50 1 -0.000000687 0.000005321 -0.000006519 51 6 0.000021170 -0.000009989 0.000000874 52 1 0.000000059 0.000004271 -0.000009032 53 6 -0.000012530 -0.000000352 0.000012604 54 1 0.000002267 0.000001252 -0.000000427 55 1 0.000002211 0.000000244 -0.000003039 56 1 0.000002356 0.000002897 -0.000002391 57 6 0.000030776 -0.000058290 -0.000001390 58 6 -0.000001902 -0.000003347 0.000013051 59 6 0.000005720 -0.000003033 -0.000007440 60 6 -0.000001176 0.000001237 0.000000407 61 1 -0.000003260 0.000004009 -0.000009640 62 6 -0.000007393 -0.000004836 0.000005600 63 1 -0.000004947 -0.000009589 0.000009964 64 6 -0.000000866 -0.000002808 -0.000002352 65 1 -0.000001240 -0.000004475 0.000000056 66 1 0.000003902 -0.000003749 0.000000871 67 1 0.000000648 -0.000003014 0.000002193 68 35 -0.000004159 -0.000003877 0.000005837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082759 RMS 0.000013895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041677 RMS 0.000007474 Search for a local minimum. Step number 101 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= -3.10D-07 DEPred=-2.95D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.33D-02 DXMaxT set to 5.50D-02 ITU= 0 0 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 1 ITU= -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 1 ITU= 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 -1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00005 0.00053 0.00097 0.00223 0.00434 Eigenvalues --- 0.00561 0.00704 0.00886 0.01102 0.01186 Eigenvalues --- 0.01484 0.01570 0.01628 0.01742 0.01817 Eigenvalues --- 0.01943 0.02010 0.02023 0.02031 0.02046 Eigenvalues --- 0.02075 0.02085 0.02087 0.02100 0.02105 Eigenvalues --- 0.02106 0.02120 0.02124 0.02127 0.02130 Eigenvalues --- 0.02134 0.02137 0.02140 0.02143 0.02144 Eigenvalues --- 0.02146 0.02149 0.02152 0.02154 0.02159 Eigenvalues --- 0.02164 0.02166 0.02175 0.02179 0.02185 Eigenvalues --- 0.02191 0.02208 0.02214 0.02255 0.02269 Eigenvalues --- 0.02323 0.02345 0.02444 0.02482 0.02549 Eigenvalues --- 0.02624 0.03148 0.03391 0.04004 0.04400 Eigenvalues --- 0.04633 0.04793 0.04985 0.05549 0.05954 Eigenvalues --- 0.06844 0.07436 0.08132 0.08308 0.08488 Eigenvalues --- 0.08635 0.08988 0.09292 0.09338 0.10806 Eigenvalues --- 0.12320 0.13209 0.13857 0.14530 0.14938 Eigenvalues --- 0.15591 0.15687 0.15773 0.15880 0.15947 Eigenvalues --- 0.15979 0.15989 0.15991 0.15996 0.15998 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16018 Eigenvalues --- 0.16024 0.16032 0.16047 0.16102 0.16138 Eigenvalues --- 0.16149 0.16357 0.16367 0.16374 0.16534 Eigenvalues --- 0.17240 0.17489 0.17798 0.20208 0.20970 Eigenvalues --- 0.21787 0.21935 0.21953 0.21995 0.22015 Eigenvalues --- 0.22034 0.22056 0.22062 0.22079 0.22124 Eigenvalues --- 0.22264 0.22839 0.22948 0.23037 0.23299 Eigenvalues --- 0.23604 0.23678 0.24368 0.24811 0.25120 Eigenvalues --- 0.25673 0.26515 0.26971 0.27913 0.29666 Eigenvalues --- 0.30365 0.33828 0.34052 0.34223 0.34256 Eigenvalues --- 0.34402 0.34608 0.34796 0.35002 0.35044 Eigenvalues --- 0.35071 0.35096 0.35126 0.35159 0.35192 Eigenvalues --- 0.35244 0.35266 0.35267 0.35276 0.35283 Eigenvalues --- 0.35331 0.35460 0.35472 0.35487 0.35509 Eigenvalues --- 0.35534 0.35910 0.35948 0.36044 0.36367 Eigenvalues --- 0.36691 0.36780 0.40785 0.41463 0.41741 Eigenvalues --- 0.41798 0.41892 0.42077 0.42152 0.42210 Eigenvalues --- 0.42499 0.42780 0.43951 0.44451 0.44925 Eigenvalues --- 0.45242 0.45438 0.45562 0.45759 0.45787 Eigenvalues --- 0.45844 0.46044 0.46163 0.46250 0.46369 Eigenvalues --- 0.46397 0.46414 0.46660 0.46732 0.46804 Eigenvalues --- 0.47186 0.50892 0.53745 Eigenvalue 1 is 4.99D-05 Eigenvector: D82 D81 D59 D65 D62 1 0.45681 0.45630 -0.44094 -0.43471 -0.43450 D5 D2 D4 D1 D6 1 0.02365 0.02353 0.02340 0.02328 0.02265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.28885850D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10887 0.28002 -0.38889 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045089 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52756 0.00000 -0.00000 0.00000 0.00000 3.52756 R2 4.31070 0.00002 0.00004 -0.00002 0.00001 4.31072 R3 3.45469 -0.00000 -0.00000 0.00001 0.00000 3.45469 R4 3.44997 -0.00001 0.00000 -0.00002 -0.00002 3.44996 R5 2.06852 -0.00001 0.00000 -0.00001 -0.00001 2.06851 R6 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R7 2.90429 -0.00000 -0.00000 0.00001 0.00001 2.90429 R8 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 R9 2.07318 0.00000 0.00000 -0.00001 -0.00000 2.07317 R10 2.90336 -0.00001 0.00002 -0.00004 -0.00002 2.90334 R11 2.06565 -0.00000 -0.00000 0.00000 0.00000 2.06566 R12 2.06772 -0.00000 0.00001 -0.00001 -0.00000 2.06772 R13 3.52688 0.00000 0.00001 0.00002 0.00003 3.52691 R14 4.50088 -0.00002 -0.00003 0.00004 0.00001 4.50089 R15 3.45017 0.00003 -0.00008 0.00008 -0.00001 3.45016 R16 3.45440 0.00001 -0.00002 0.00002 -0.00000 3.45440 R17 3.86110 0.00003 -0.00001 0.00006 0.00005 3.86115 R18 4.74763 0.00000 0.00000 0.00000 0.00001 4.74764 R19 2.64718 -0.00003 -0.00000 -0.00003 -0.00003 2.64714 R20 2.65100 0.00002 -0.00001 0.00003 0.00002 2.65102 R21 2.63593 0.00001 -0.00001 0.00002 0.00001 2.63594 R22 2.05067 -0.00001 -0.00000 -0.00000 -0.00001 2.05066 R23 2.63456 -0.00001 0.00001 -0.00002 -0.00001 2.63455 R24 2.05409 -0.00000 -0.00000 0.00000 -0.00000 2.05409 R25 2.63839 -0.00002 0.00001 -0.00003 -0.00002 2.63837 R26 2.05196 -0.00000 0.00000 0.00000 0.00000 2.05196 R27 2.63828 0.00002 -0.00000 0.00002 0.00002 2.63829 R28 2.05165 0.00000 0.00000 -0.00000 0.00000 2.05165 R29 2.05191 -0.00000 -0.00000 -0.00000 -0.00000 2.05191 R30 2.64991 -0.00000 -0.00000 0.00001 0.00001 2.64992 R31 2.65193 -0.00000 -0.00000 0.00000 0.00000 2.65193 R32 2.63555 -0.00000 -0.00000 -0.00000 -0.00000 2.63555 R33 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R34 2.63217 0.00000 0.00000 -0.00000 0.00000 2.63217 R35 2.04768 -0.00001 0.00001 -0.00001 0.00000 2.04768 R36 2.63658 -0.00000 -0.00000 -0.00000 -0.00000 2.63657 R37 2.05185 0.00000 0.00000 0.00000 0.00000 2.05185 R38 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R39 2.05096 0.00000 -0.00000 0.00000 0.00000 2.05096 R40 2.05185 -0.00000 -0.00000 -0.00000 -0.00000 2.05185 R41 2.65183 0.00001 -0.00001 0.00003 0.00002 2.65185 R42 2.64605 -0.00001 0.00002 -0.00003 -0.00001 2.64604 R43 2.63271 -0.00001 0.00001 -0.00002 -0.00001 2.63270 R44 2.05336 0.00000 0.00000 -0.00000 -0.00000 2.05336 R45 2.63571 0.00001 -0.00001 0.00001 0.00001 2.63572 R46 2.04730 0.00001 0.00001 0.00001 0.00002 2.04732 R47 2.63880 0.00001 -0.00001 0.00002 0.00001 2.63881 R48 2.05227 -0.00000 -0.00000 -0.00000 -0.00000 2.05227 R49 2.63603 -0.00001 0.00001 -0.00002 -0.00001 2.63602 R50 2.05168 -0.00000 0.00000 -0.00000 -0.00000 2.05168 R51 2.05178 0.00000 -0.00000 -0.00000 -0.00000 2.05177 R52 2.65322 -0.00002 0.00000 -0.00003 -0.00003 2.65319 R53 2.64562 0.00003 -0.00001 0.00004 0.00003 2.64565 R54 2.63192 0.00001 0.00000 0.00001 0.00002 2.63194 R55 2.05300 -0.00000 0.00000 -0.00000 0.00000 2.05300 R56 2.63799 -0.00001 0.00000 -0.00001 -0.00001 2.63798 R57 2.04809 0.00000 0.00000 -0.00001 -0.00000 2.04808 R58 2.64119 -0.00002 0.00001 -0.00002 -0.00001 2.64118 R59 2.05210 -0.00000 0.00000 0.00000 0.00000 2.05210 R60 2.63511 0.00001 -0.00000 0.00002 0.00001 2.63512 R61 2.05147 0.00000 0.00000 0.00000 0.00000 2.05147 R62 2.05224 0.00000 -0.00000 -0.00000 -0.00000 2.05224 R63 2.64207 -0.00001 0.00002 -0.00001 0.00001 2.64208 R64 2.64460 -0.00001 0.00000 -0.00001 -0.00000 2.64460 R65 2.64433 0.00001 -0.00002 0.00001 -0.00001 2.64432 R66 2.04998 -0.00001 -0.00001 -0.00000 -0.00001 2.04997 R67 2.63891 -0.00001 0.00000 -0.00001 -0.00001 2.63891 R68 2.05294 -0.00000 0.00000 -0.00001 -0.00000 2.05294 R69 2.63760 0.00000 0.00001 0.00000 0.00001 2.63761 R70 2.05464 0.00000 -0.00000 -0.00000 -0.00000 2.05464 R71 2.63867 -0.00000 -0.00001 -0.00000 -0.00001 2.63866 R72 2.05428 0.00000 -0.00000 0.00000 0.00000 2.05428 R73 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05306 A1 2.03664 0.00000 -0.00003 -0.00007 -0.00010 2.03654 A2 1.76525 -0.00001 0.00004 -0.00010 -0.00006 1.76519 A3 1.81017 -0.00002 -0.00001 0.00003 0.00001 1.81018 A4 1.92576 0.00001 0.00001 0.00005 0.00007 1.92583 A5 2.04700 0.00001 0.00002 0.00005 0.00007 2.04707 A6 1.84979 -0.00000 -0.00003 0.00002 -0.00000 1.84979 A7 1.84832 -0.00001 0.00007 -0.00008 -0.00002 1.84830 A8 1.86993 0.00001 0.00001 0.00004 0.00005 1.86998 A9 2.02951 -0.00000 -0.00003 -0.00001 -0.00004 2.02947 A10 1.85862 0.00000 -0.00002 0.00001 -0.00000 1.85861 A11 1.90997 0.00001 -0.00001 0.00003 0.00002 1.90999 A12 1.93820 -0.00001 -0.00001 0.00001 -0.00000 1.93820 A13 1.88664 0.00000 -0.00000 0.00003 0.00003 1.88667 A14 1.93412 0.00000 0.00001 0.00001 0.00001 1.93413 A15 1.97211 -0.00001 0.00003 -0.00005 -0.00002 1.97209 A16 1.85446 -0.00000 0.00000 -0.00001 -0.00000 1.85446 A17 1.89187 0.00000 -0.00005 0.00003 -0.00002 1.89185 A18 1.92005 0.00001 0.00000 -0.00000 -0.00000 1.92005 A19 1.92655 -0.00000 -0.00005 0.00003 -0.00001 1.92653 A20 1.91599 0.00001 -0.00002 -0.00001 -0.00003 1.91596 A21 1.97273 0.00000 0.00004 -0.00000 0.00004 1.97276 A22 1.86659 -0.00000 0.00004 -0.00003 0.00000 1.86659 A23 1.88185 0.00000 -0.00002 0.00001 -0.00002 1.88183 A24 1.89672 -0.00000 0.00001 0.00000 0.00002 1.89674 A25 2.04430 0.00001 -0.00005 0.00004 -0.00002 2.04428 A26 1.80825 -0.00000 0.00009 -0.00002 0.00007 1.80832 A27 1.77972 -0.00000 -0.00002 -0.00001 -0.00003 1.77969 A28 1.93970 -0.00000 -0.00001 0.00001 -0.00000 1.93970 A29 2.01755 -0.00001 -0.00006 0.00005 -0.00001 2.01754 A30 1.85144 0.00001 0.00009 -0.00009 0.00001 1.85144 A31 1.68952 -0.00001 0.00003 0.00002 0.00004 1.68956 A32 1.49301 0.00001 0.00000 0.00001 0.00002 1.49303 A33 2.99806 0.00000 -0.00019 0.00005 -0.00014 2.99792 A34 3.09913 -0.00000 0.00002 -0.00003 -0.00001 3.09912 A35 1.54753 0.00000 0.00012 -0.00011 0.00001 1.54754 A36 1.55458 -0.00001 -0.00016 0.00007 -0.00009 1.55449 A37 2.13451 -0.00001 -0.00003 0.00004 0.00001 2.13453 A38 2.06038 0.00001 0.00003 -0.00003 0.00000 2.06038 A39 2.08597 -0.00001 -0.00000 -0.00001 -0.00002 2.08596 A40 2.09600 0.00001 0.00001 0.00001 0.00002 2.09602 A41 2.09359 -0.00000 -0.00002 0.00001 -0.00001 2.09358 A42 2.09349 -0.00001 0.00001 -0.00002 -0.00002 2.09347 A43 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A44 2.08431 -0.00000 -0.00000 0.00002 0.00001 2.08432 A45 2.10056 0.00000 0.00001 -0.00002 -0.00001 2.10055 A46 2.09732 -0.00000 -0.00001 0.00000 -0.00000 2.09732 A47 2.08993 -0.00000 0.00001 -0.00002 -0.00001 2.08992 A48 2.09593 0.00001 -0.00000 0.00002 0.00002 2.09595 A49 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A50 2.08899 0.00000 -0.00001 0.00001 -0.00000 2.08899 A51 2.09916 -0.00001 0.00001 -0.00002 -0.00001 2.09914 A52 2.09395 -0.00000 -0.00000 -0.00001 -0.00001 2.09394 A53 2.09408 0.00001 -0.00000 0.00002 0.00002 2.09410 A54 2.09514 -0.00000 0.00000 -0.00001 -0.00001 2.09513 A55 2.10088 -0.00004 -0.00001 -0.00001 -0.00002 2.10087 A56 2.09807 0.00004 0.00002 0.00001 0.00002 2.09810 A57 2.08065 -0.00000 -0.00001 -0.00000 -0.00001 2.08064 A58 2.10172 0.00001 0.00000 0.00000 0.00001 2.10173 A59 2.10355 -0.00001 -0.00001 0.00000 -0.00001 2.10354 A60 2.07787 0.00000 0.00000 -0.00000 0.00000 2.07787 A61 2.09654 -0.00000 0.00000 0.00000 0.00001 2.09655 A62 2.09753 0.00001 0.00002 -0.00000 0.00002 2.09755 A63 2.08893 -0.00001 -0.00002 -0.00000 -0.00002 2.08891 A64 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A65 2.08911 0.00000 -0.00000 -0.00000 -0.00001 2.08911 A66 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A67 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A68 2.08165 -0.00000 -0.00001 0.00000 -0.00000 2.08165 A69 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A70 2.09057 -0.00000 -0.00000 -0.00000 -0.00001 2.09056 A71 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09551 A72 2.09708 0.00000 0.00000 0.00000 0.00000 2.09709 A73 2.07782 -0.00002 0.00004 -0.00002 0.00002 2.07784 A74 2.11709 0.00001 -0.00004 0.00000 -0.00004 2.11705 A75 2.08116 0.00001 -0.00001 0.00001 0.00000 2.08116 A76 2.10258 -0.00001 0.00001 -0.00001 -0.00001 2.10257 A77 2.09973 -0.00001 0.00002 -0.00004 -0.00001 2.09972 A78 2.08069 0.00001 -0.00003 0.00005 0.00002 2.08071 A79 2.09629 -0.00000 0.00001 -0.00000 0.00000 2.09629 A80 2.09096 -0.00000 0.00000 -0.00002 -0.00002 2.09094 A81 2.09584 0.00000 -0.00001 0.00002 0.00001 2.09586 A82 2.09436 0.00000 0.00001 -0.00000 0.00000 2.09436 A83 2.09057 0.00001 -0.00002 0.00003 0.00001 2.09058 A84 2.09824 -0.00001 0.00002 -0.00003 -0.00001 2.09823 A85 2.10124 -0.00000 0.00000 -0.00001 -0.00000 2.10123 A86 2.08605 0.00000 -0.00000 0.00000 0.00000 2.08605 A87 2.09586 0.00000 -0.00000 0.00000 0.00000 2.09586 A88 2.09044 0.00000 -0.00001 0.00001 0.00000 2.09044 A89 2.09575 -0.00000 0.00001 -0.00002 -0.00001 2.09574 A90 2.09695 -0.00000 -0.00000 0.00001 0.00000 2.09696 A91 2.11163 0.00002 0.00007 -0.00002 0.00005 2.11169 A92 2.08595 -0.00001 -0.00008 0.00003 -0.00005 2.08590 A93 2.08523 -0.00001 0.00001 -0.00001 -0.00000 2.08522 A94 2.09992 0.00001 -0.00001 0.00002 0.00000 2.09992 A95 2.09477 -0.00000 -0.00001 -0.00001 -0.00001 2.09476 A96 2.08833 -0.00001 0.00002 -0.00001 0.00001 2.08834 A97 2.09535 -0.00000 0.00001 -0.00000 0.00000 2.09535 A98 2.08298 0.00001 -0.00004 0.00004 0.00000 2.08298 A99 2.10420 -0.00001 0.00004 -0.00004 -0.00001 2.10420 A100 2.09312 0.00000 0.00001 0.00000 0.00001 2.09312 A101 2.09260 -0.00000 0.00000 -0.00002 -0.00001 2.09258 A102 2.09747 0.00000 -0.00001 0.00002 0.00001 2.09747 A103 2.09804 0.00000 -0.00001 0.00001 0.00000 2.09804 A104 2.08732 -0.00000 0.00000 -0.00001 -0.00001 2.08731 A105 2.09776 -0.00000 0.00001 0.00000 0.00001 2.09776 A106 2.09466 -0.00000 0.00000 -0.00001 -0.00001 2.09465 A107 2.09279 0.00000 -0.00000 0.00000 -0.00000 2.09279 A108 2.09571 0.00000 0.00000 0.00001 0.00001 2.09572 A109 2.14565 0.00004 -0.00014 0.00005 -0.00009 2.14556 A110 2.06357 -0.00004 0.00017 -0.00007 0.00009 2.06366 A111 2.07390 0.00000 -0.00003 0.00002 -0.00000 2.07389 A112 2.10423 -0.00001 0.00002 -0.00003 -0.00001 2.10422 A113 2.09954 0.00000 -0.00001 0.00001 -0.00000 2.09954 A114 2.07932 0.00001 -0.00000 0.00002 0.00001 2.07933 A115 2.10685 0.00001 0.00001 -0.00000 0.00001 2.10686 A116 2.09451 -0.00002 0.00002 -0.00004 -0.00002 2.09449 A117 2.08175 0.00001 -0.00003 0.00004 0.00001 2.08176 A118 2.09892 0.00000 0.00000 0.00001 0.00001 2.09893 A119 2.08842 0.00000 -0.00000 -0.00000 -0.00001 2.08841 A120 2.09584 -0.00000 0.00000 -0.00001 -0.00000 2.09584 A121 2.09789 -0.00000 0.00000 -0.00001 -0.00000 2.09789 A122 2.08945 0.00000 -0.00001 0.00001 -0.00001 2.08944 A123 2.09582 0.00000 0.00001 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0.00031 -0.43467 D16 -2.30492 0.00001 -0.00028 0.00032 0.00004 -2.30488 D17 0.82535 0.00001 -0.00011 0.00032 0.00022 0.82556 D18 1.68460 0.00001 -0.00043 0.00085 0.00042 1.68502 D19 -1.34006 0.00000 0.00020 -0.00063 -0.00043 -1.34050 D20 1.72793 -0.00000 0.00020 -0.00068 -0.00048 1.72745 D21 2.77644 0.00000 0.00020 -0.00051 -0.00031 2.77613 D22 -0.43875 -0.00000 0.00021 -0.00057 -0.00036 -0.43911 D23 0.54360 -0.00002 0.00019 -0.00063 -0.00044 0.54315 D24 -2.67160 -0.00002 0.00019 -0.00068 -0.00049 -2.67209 D25 -0.59268 -0.00001 -0.00001 0.00023 0.00022 -0.59246 D26 2.64049 -0.00001 -0.00002 0.00027 0.00025 2.64075 D27 1.68061 -0.00001 -0.00005 0.00019 0.00014 1.68075 D28 -1.36940 -0.00001 -0.00006 0.00024 0.00018 -1.36923 D29 -2.44395 0.00001 -0.00004 0.00032 0.00028 -2.44367 D30 0.78922 0.00001 -0.00005 0.00037 0.00031 0.78954 D31 -2.80573 0.00000 -0.00004 0.00031 0.00027 -2.80546 D32 -0.78017 -0.00000 -0.00003 0.00032 0.00029 -0.77989 D33 1.38384 0.00000 -0.00000 0.00029 0.00028 1.38412 D34 1.38508 0.00001 -0.00010 0.00040 0.00030 1.38538 D35 -2.87255 0.00000 -0.00009 0.00042 0.00033 -2.87223 D36 -0.70854 0.00001 -0.00006 0.00038 0.00032 -0.70822 D37 -0.66183 0.00000 -0.00006 0.00036 0.00030 -0.66153 D38 1.36372 0.00000 -0.00005 0.00037 0.00032 1.36404 D39 -2.75545 0.00000 -0.00002 0.00034 0.00032 -2.75513 D40 2.81749 -0.00000 0.00006 0.00009 0.00015 2.81764 D41 0.76410 0.00000 0.00006 0.00012 0.00017 0.76428 D42 -1.35656 -0.00000 0.00003 0.00012 0.00015 -1.35641 D43 0.72686 -0.00000 0.00007 0.00007 0.00014 0.72700 D44 -1.32652 0.00000 0.00007 0.00010 0.00016 -1.32636 D45 2.83600 -0.00000 0.00004 0.00010 0.00014 2.83614 D46 -1.29399 -0.00000 0.00009 0.00006 0.00016 -1.29383 D47 2.93581 0.00000 0.00009 0.00009 0.00018 2.93599 D48 0.81515 0.00000 0.00006 0.00009 0.00015 0.81530 D49 0.50170 0.00000 -0.00029 -0.00011 -0.00041 0.50129 D50 2.64398 0.00000 -0.00028 -0.00009 -0.00037 2.64361 D51 -1.71871 0.00001 -0.00016 -0.00020 -0.00036 -1.71907 D52 2.63604 0.00000 -0.00034 -0.00007 -0.00041 2.63563 D53 -1.50487 -0.00000 -0.00032 -0.00005 -0.00038 -1.50524 D54 0.41563 0.00001 -0.00021 -0.00015 -0.00036 0.41527 D55 -1.62979 -0.00000 -0.00030 -0.00011 -0.00041 -1.63020 D56 0.51249 -0.00001 -0.00029 -0.00009 -0.00037 0.51211 D57 2.43298 0.00000 -0.00017 -0.00019 -0.00036 2.43263 D58 0.13526 0.00000 0.00037 -0.00007 0.00029 0.13555 D59 -2.73715 0.00000 -0.00377 -0.00032 -0.00409 -2.74124 D60 -3.11383 0.00000 0.00024 -0.00009 0.00015 -3.11368 D61 -1.93786 0.00000 0.00030 -0.00008 0.00022 -1.93764 D62 1.47291 0.00000 -0.00384 -0.00032 -0.00416 1.46875 D63 1.09623 0.00001 0.00017 -0.00010 0.00007 1.09630 D64 2.23413 -0.00000 0.00023 -0.00001 0.00022 2.23436 D65 -0.63828 -0.00000 -0.00390 -0.00025 -0.00416 -0.64244 D66 -1.01496 -0.00000 0.00010 -0.00003 0.00008 -1.01488 D67 -0.93002 -0.00000 0.00014 0.00016 0.00030 -0.92972 D68 2.34051 0.00000 0.00023 0.00017 0.00040 2.34091 D69 1.28001 0.00000 0.00013 0.00019 0.00032 1.28033 D70 -1.73265 0.00001 0.00022 0.00021 0.00043 -1.73222 D71 -2.79697 0.00000 0.00011 0.00020 0.00031 -2.79667 D72 0.47356 0.00000 0.00020 0.00021 0.00041 0.47397 D73 -0.97792 -0.00000 -0.00034 -0.00009 -0.00043 -0.97835 D74 2.13401 -0.00000 -0.00042 -0.00008 -0.00050 2.13350 D75 3.06771 -0.00000 -0.00021 -0.00016 -0.00037 3.06734 D76 -0.10355 -0.00000 -0.00029 -0.00016 -0.00045 -0.10399 D77 0.90950 -0.00000 -0.00022 -0.00014 -0.00036 0.90914 D78 -2.26176 -0.00001 -0.00030 -0.00013 -0.00044 -2.26219 D79 1.43094 0.00001 0.00033 -0.00030 0.00003 1.43098 D80 -1.69836 0.00000 0.00029 -0.00016 0.00013 -1.69823 D81 -1.97872 0.00001 0.00445 -0.00006 0.00440 -1.97432 D82 1.17516 0.00000 0.00441 0.00009 0.00450 1.17966 D83 -1.60209 0.00000 0.00045 -0.00029 0.00016 -1.60193 D84 1.55179 -0.00000 0.00040 -0.00014 0.00026 1.55205 D85 3.07189 -0.00000 0.00000 -0.00006 -0.00005 3.07184 D86 -0.08577 -0.00000 0.00004 -0.00007 -0.00002 -0.08579 D87 0.00495 0.00000 -0.00000 0.00000 -0.00000 0.00494 D88 3.13047 0.00000 0.00004 -0.00001 0.00003 3.13049 D89 -3.06810 0.00000 0.00001 0.00006 0.00006 -3.06804 D90 0.09274 0.00000 -0.00004 0.00012 0.00008 0.09282 D91 0.00200 -0.00000 0.00001 0.00001 0.00002 0.00202 D92 -3.12034 -0.00000 -0.00003 0.00007 0.00004 -3.12030 D93 -0.00710 -0.00000 -0.00000 -0.00000 -0.00001 -0.00710 D94 3.13252 -0.00000 0.00002 -0.00002 -0.00000 3.13252 D95 -3.13262 0.00000 -0.00004 0.00001 -0.00004 -3.13265 D96 0.00700 -0.00000 -0.00002 -0.00001 -0.00003 0.00697 D97 -0.00682 -0.00000 -0.00001 -0.00001 -0.00002 -0.00684 D98 -3.13352 0.00000 -0.00002 0.00003 0.00000 -3.13352 D99 3.11534 0.00000 0.00003 -0.00007 -0.00004 3.11530 D100 -0.01136 0.00000 0.00002 -0.00004 -0.00002 -0.01138 D101 0.00227 -0.00000 -0.00000 0.00000 -0.00000 0.00227 D102 3.13772 -0.00000 0.00001 -0.00001 0.00001 3.13773 D103 -3.13733 -0.00000 -0.00002 0.00001 -0.00001 -3.13734 D104 -0.00189 0.00000 -0.00001 0.00001 0.00000 -0.00188 D105 0.00468 0.00000 0.00001 0.00001 0.00002 0.00470 D106 -3.13076 0.00000 -0.00000 0.00001 0.00001 -3.13075 D107 3.13130 0.00000 0.00002 -0.00003 -0.00001 3.13129 D108 -0.00414 0.00000 0.00000 -0.00002 -0.00002 -0.00416 D109 -3.06561 -0.00000 -0.00003 0.00007 0.00003 -3.06557 D110 0.06542 -0.00000 -0.00002 0.00007 0.00005 0.06547 D111 -0.01469 0.00000 -0.00002 0.00002 -0.00000 -0.01469 D112 3.11634 0.00000 -0.00001 0.00002 0.00001 3.11636 D113 3.07229 -0.00000 0.00005 -0.00009 -0.00004 3.07225 D114 -0.04914 -0.00000 0.00009 -0.00010 -0.00001 -0.04915 D115 0.02122 -0.00000 0.00004 -0.00004 -0.00000 0.02122 D116 -3.10021 0.00000 0.00008 -0.00005 0.00003 -3.10018 D117 0.00023 -0.00000 -0.00001 0.00001 0.00000 0.00024 D118 3.14139 -0.00000 0.00001 -0.00000 0.00000 3.14140 D119 -3.13095 -0.00000 -0.00002 0.00001 -0.00001 -3.13096 D120 0.01021 -0.00000 -0.00001 -0.00000 -0.00001 0.01020 D121 -0.01340 0.00000 -0.00003 0.00003 -0.00000 -0.01340 D122 -3.13609 0.00000 -0.00001 -0.00000 -0.00001 -3.13610 D123 3.10813 -0.00000 -0.00007 0.00004 -0.00003 3.10810 D124 -0.01456 -0.00000 -0.00005 0.00001 -0.00004 -0.01460 D125 0.00781 -0.00000 0.00001 -0.00002 -0.00000 0.00781 D126 3.14084 -0.00000 -0.00000 -0.00001 -0.00001 3.14084 D127 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13335 D128 -0.00031 0.00000 -0.00001 0.00000 -0.00001 -0.00032 D129 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00122 D130 -3.13425 -0.00000 0.00002 -0.00001 0.00001 -3.13425 D131 3.12126 0.00000 -0.00002 0.00003 0.00001 3.12127 D132 -0.01177 0.00000 -0.00000 0.00002 0.00002 -0.01175 D133 -3.04130 -0.00000 0.00006 -0.00000 0.00006 -3.04124 D134 0.07920 0.00000 0.00004 0.00005 0.00009 0.07928 D135 -0.02595 -0.00000 -0.00003 -0.00002 -0.00005 -0.02600 D136 3.09454 -0.00000 -0.00005 0.00003 -0.00002 3.09452 D137 3.03802 -0.00000 -0.00007 0.00000 -0.00007 3.03795 D138 -0.08851 0.00000 -0.00002 0.00003 0.00001 -0.08850 D139 0.02561 0.00000 0.00002 0.00002 0.00004 0.02565 D140 -3.10092 0.00001 0.00007 0.00004 0.00011 -3.10081 D141 0.00987 0.00000 0.00002 0.00000 0.00002 0.00989 D142 -3.13728 0.00000 0.00001 0.00000 0.00002 -3.13727 D143 -3.11085 -0.00000 0.00004 -0.00005 -0.00001 -3.11086 D144 0.02518 -0.00000 0.00003 -0.00005 -0.00001 0.02517 D145 -0.00933 -0.00000 -0.00000 -0.00000 -0.00000 -0.00934 D146 -3.14087 -0.00000 0.00000 -0.00001 -0.00001 -3.14088 D147 3.11715 -0.00000 -0.00005 -0.00003 -0.00008 3.11708 D148 -0.01438 -0.00000 -0.00005 -0.00004 -0.00009 -0.01447 D149 0.00671 0.00000 0.00000 0.00001 0.00002 0.00672 D150 3.13805 -0.00000 -0.00001 0.00001 0.00000 3.13806 D151 -3.12930 0.00000 0.00001 0.00001 0.00002 -3.12928 D152 0.00205 0.00000 -0.00001 0.00001 0.00001 0.00205 D153 -0.00698 -0.00000 -0.00001 -0.00001 -0.00002 -0.00701 D154 -3.13833 -0.00000 0.00000 -0.00001 -0.00001 -3.13834 D155 3.12450 -0.00000 -0.00001 -0.00000 -0.00001 3.12448 D156 -0.00684 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D157 3.10763 -0.00000 -0.00008 -0.00002 -0.00010 3.10753 D158 -0.05339 -0.00000 -0.00007 -0.00002 -0.00009 -0.05348 D159 -0.00431 0.00000 0.00000 -0.00003 -0.00002 -0.00433 D160 3.11786 0.00000 0.00002 -0.00003 -0.00001 3.11785 D161 -3.10110 0.00000 0.00007 0.00003 0.00010 -3.10099 D162 0.07920 0.00000 0.00002 0.00008 0.00010 0.07930 D163 0.01128 0.00000 -0.00001 0.00004 0.00003 0.01131 D164 -3.09160 -0.00000 -0.00007 0.00009 0.00003 -3.09157 D165 -0.00481 -0.00000 0.00001 -0.00001 -0.00000 -0.00482 D166 3.13326 -0.00000 -0.00000 -0.00001 -0.00001 3.13325 D167 -3.12705 -0.00000 -0.00000 -0.00001 -0.00001 -3.12706 D168 0.01103 0.00000 -0.00002 -0.00000 -0.00002 0.01100 D169 -0.00917 -0.00000 0.00001 -0.00002 -0.00001 -0.00919 D170 -3.13789 -0.00000 0.00001 -0.00002 -0.00001 -3.13790 D171 3.09323 0.00000 0.00006 -0.00007 -0.00001 3.09322 D172 -0.03548 0.00000 0.00006 -0.00007 -0.00001 -0.03549 D173 0.00699 0.00000 -0.00001 0.00003 0.00002 0.00701 D174 3.14153 0.00000 -0.00002 0.00003 0.00000 3.14153 D175 -3.13108 -0.00000 0.00000 0.00003 0.00003 -3.13105 D176 0.00346 0.00000 -0.00001 0.00002 0.00001 0.00347 D177 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 D178 -3.13453 -0.00000 0.00002 -0.00001 0.00000 -3.13452 D179 3.12864 0.00000 0.00001 -0.00002 -0.00001 3.12862 D180 -0.00589 -0.00000 0.00002 -0.00002 0.00000 -0.00589 D181 -3.10975 -0.00000 -0.00002 0.00011 0.00009 -3.10966 D182 0.01668 0.00000 0.00009 0.00007 0.00015 0.01683 D183 0.01948 -0.00000 0.00003 -0.00004 -0.00001 0.01947 D184 -3.13728 0.00000 0.00013 -0.00008 0.00005 -3.13722 D185 3.11703 0.00000 0.00005 -0.00014 -0.00009 3.11695 D186 -0.01140 0.00000 0.00009 -0.00013 -0.00004 -0.01144 D187 -0.01279 -0.00000 0.00001 0.00000 0.00001 -0.01277 D188 -3.14122 -0.00000 0.00004 0.00001 0.00006 -3.14116 D189 -0.00864 0.00000 -0.00003 0.00003 -0.00000 -0.00864 D190 3.13366 0.00000 0.00001 0.00003 0.00004 3.13370 D191 -3.13524 -0.00000 -0.00014 0.00008 -0.00006 -3.13530 D192 0.00706 -0.00000 -0.00010 0.00007 -0.00002 0.00704 D193 -0.00485 0.00000 -0.00004 0.00003 -0.00000 -0.00485 D194 -3.13784 0.00000 -0.00001 0.00003 0.00002 -3.13783 D195 3.12368 0.00000 -0.00007 0.00002 -0.00005 3.12363 D196 -0.00932 0.00000 -0.00005 0.00002 -0.00003 -0.00935 D197 -0.00918 -0.00000 0.00001 0.00001 0.00001 -0.00917 D198 3.13968 -0.00000 0.00002 -0.00003 -0.00001 3.13967 D199 3.13171 -0.00000 -0.00004 0.00001 -0.00003 3.13168 D200 -0.00262 -0.00000 -0.00003 -0.00002 -0.00005 -0.00267 D201 0.01585 -0.00000 0.00003 -0.00004 -0.00001 0.01584 D202 -3.13301 -0.00000 0.00002 -0.00001 0.00001 -3.13300 D203 -3.13437 -0.00000 0.00000 -0.00003 -0.00003 -3.13439 D204 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001845 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-4.726335D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486727 -0.199444 -1.136186 2 6 0 -0.824364 -0.402251 -2.869601 3 1 0 -0.640774 -1.473807 -2.997011 4 1 0 -1.634700 -0.142171 -3.556878 5 6 0 0.455853 0.379292 -3.204643 6 1 0 0.534088 0.453102 -4.295448 7 1 0 0.393188 1.408854 -2.830943 8 6 0 1.728470 -0.296829 -2.671944 9 1 0 2.609854 0.087294 -3.192017 10 1 0 1.686007 -1.372475 -2.867983 11 15 0 1.984526 -0.032490 -0.842226 12 46 0 0.036889 0.275978 0.493580 13 6 0 -2.232802 -1.843461 -0.848624 14 6 0 -3.463469 -2.214686 -1.405324 15 6 0 -1.494245 -2.783905 -0.115058 16 6 0 -3.950850 -3.509097 -1.224629 17 1 0 -4.045487 -1.489950 -1.965318 18 6 0 -1.980923 -4.079061 0.056250 19 1 0 -0.549018 -2.488561 0.333089 20 6 0 -3.210780 -4.442089 -0.495862 21 1 0 -4.909447 -3.788273 -1.651503 22 1 0 -1.405884 -4.797853 0.631910 23 1 0 -3.594688 -5.447822 -0.353998 24 6 0 -2.883797 0.958095 -1.339301 25 6 0 -2.829374 1.972316 -2.306138 26 6 0 -3.974202 0.910579 -0.457188 27 6 0 -3.855133 2.912396 -2.401941 28 1 0 -1.984646 2.043108 -2.983772 29 6 0 -4.999742 1.847244 -0.562340 30 1 0 -4.013319 0.157038 0.320503 31 6 0 -4.944796 2.848660 -1.532921 32 1 0 -3.800907 3.692869 -3.154847 33 1 0 -5.833942 1.800750 0.130388 34 1 0 -5.743113 3.580890 -1.606926 35 6 0 2.913129 -1.515091 -0.319791 36 6 0 2.400170 -2.784288 -0.628437 37 6 0 4.037417 -1.414700 0.508777 38 6 0 3.019463 -3.933788 -0.142612 39 1 0 1.502942 -2.880699 -1.233721 40 6 0 4.654522 -2.567766 0.993527 41 1 0 4.418205 -0.438413 0.783740 42 6 0 4.152020 -3.827476 0.667292 43 1 0 2.615352 -4.910551 -0.391734 44 1 0 5.525317 -2.478828 1.635836 45 1 0 4.633742 -4.722382 1.049316 46 6 0 3.182410 1.348176 -0.822653 47 6 0 4.409454 1.250291 -1.497943 48 6 0 2.856818 2.534318 -0.153991 49 6 0 5.294335 2.325780 -1.507654 50 1 0 4.680799 0.326439 -2.001068 51 6 0 3.742433 3.613220 -0.172812 52 1 0 1.930407 2.591505 0.405575 53 6 0 4.958541 3.511012 -0.847432 54 1 0 6.244931 2.239910 -2.025560 55 1 0 3.483938 4.528215 0.351090 56 1 0 5.648778 4.349404 -0.855155 57 6 0 -1.584821 0.581153 1.698457 58 6 0 -2.268671 -0.461418 2.331034 59 6 0 -2.034955 1.893312 1.883136 60 6 0 -3.397247 -0.199260 3.115678 61 1 0 -1.937876 -1.487148 2.207575 62 6 0 -3.156232 2.158301 2.672182 63 1 0 -1.518185 2.717963 1.400337 64 6 0 -3.847809 1.110988 3.284200 65 1 0 -3.922205 -1.021987 3.594941 66 1 0 -3.493858 3.183456 2.801799 67 1 0 -4.725050 1.314764 3.891872 68 35 0 1.527335 0.570559 2.494494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143089 0.0701021 0.0637370 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.9631918930 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.7412222509 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76377. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000030 -0.000005 0.000017 Ang= -0.00 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240702 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76377. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002312 0.000003389 -0.000013259 2 6 0.000007058 -0.000008131 0.000016953 3 1 0.000001346 -0.000002714 -0.000014763 4 1 -0.000003206 0.000004901 0.000001673 5 6 -0.000006986 0.000009272 -0.000009112 6 1 0.000003900 0.000005475 -0.000008615 7 1 0.000002613 0.000004485 -0.000000224 8 6 0.000015666 0.000000417 0.000009849 9 1 -0.000001235 -0.000003457 0.000002558 10 1 -0.000010840 0.000004230 -0.000000856 11 15 0.000033111 -0.000011106 -0.000012165 12 46 -0.000030828 0.000064179 -0.000029125 13 6 0.000020632 0.000018609 0.000010257 14 6 -0.000025713 0.000006398 -0.000016341 15 6 -0.000006176 -0.000020697 0.000012105 16 6 -0.000004037 -0.000023432 0.000012548 17 1 0.000000590 -0.000004377 0.000000959 18 6 -0.000018800 0.000009349 -0.000006841 19 1 -0.000001695 0.000003714 0.000001670 20 6 0.000021553 0.000014075 0.000008973 21 1 -0.000001553 0.000003158 -0.000000090 22 1 -0.000000465 -0.000001046 0.000004842 23 1 -0.000005071 -0.000002271 0.000001771 24 6 0.000002015 -0.000012445 0.000004927 25 6 0.000003127 0.000002998 0.000000208 26 6 0.000003046 -0.000004912 0.000007954 27 6 0.000001752 -0.000003050 0.000001151 28 1 -0.000000784 -0.000005605 0.000000408 29 6 -0.000001296 -0.000000669 -0.000001149 30 1 0.000003024 0.000006866 0.000000203 31 6 0.000000210 -0.000004008 -0.000003785 32 1 0.000002224 -0.000001246 -0.000002621 33 1 0.000001565 -0.000004536 0.000001334 34 1 0.000002335 -0.000002422 -0.000000305 35 6 -0.000032788 -0.000013639 0.000007211 36 6 0.000010432 -0.000012715 0.000010762 37 6 0.000008664 0.000000397 0.000007497 38 6 0.000006448 0.000014500 0.000002343 39 1 -0.000003817 0.000010813 -0.000002790 40 6 -0.000002454 -0.000006896 0.000003514 41 1 0.000001681 0.000005133 -0.000007881 42 6 -0.000010662 0.000007723 -0.000007094 43 1 -0.000004661 -0.000000743 0.000000420 44 1 -0.000001824 0.000002882 0.000001821 45 1 -0.000002149 0.000002664 0.000003387 46 6 -0.000021742 -0.000003651 0.000028379 47 6 0.000019955 -0.000002757 -0.000007972 48 6 0.000004997 0.000011855 -0.000020175 49 6 -0.000006377 0.000011684 -0.000018804 50 1 -0.000001000 0.000006029 -0.000005940 51 6 0.000019155 -0.000007915 0.000000135 52 1 0.000001948 0.000003680 -0.000008845 53 6 -0.000009721 -0.000001743 0.000010062 54 1 0.000002682 0.000002027 -0.000001112 55 1 0.000000986 0.000000441 -0.000002825 56 1 0.000002918 0.000003145 -0.000003268 57 6 0.000036114 -0.000054489 0.000008901 58 6 -0.000006257 0.000003336 0.000008643 59 6 -0.000001790 -0.000000438 -0.000000853 60 6 0.000001262 -0.000000646 -0.000004611 61 1 -0.000002109 0.000002533 -0.000004612 62 6 -0.000006340 -0.000003985 0.000002234 63 1 -0.000005960 -0.000007965 0.000008178 64 6 -0.000000784 -0.000005109 0.000002005 65 1 0.000000387 -0.000004339 0.000000712 66 1 0.000003934 -0.000004493 0.000000544 67 1 0.000000986 -0.000003734 0.000001703 68 35 -0.000006885 0.000001021 0.000007240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064179 RMS 0.000011151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046504 RMS 0.000006160 Search for a local minimum. Step number 102 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= -8.75D-08 DEPred=-4.73D-08 R= 1.85D+00 Trust test= 1.85D+00 RLast= 9.92D-03 DXMaxT set to 5.50D-02 ITU= 0 0 0 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 1 ITU= 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 -1 ITU= 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 1 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00005 0.00051 0.00096 0.00180 0.00395 Eigenvalues --- 0.00561 0.00704 0.00888 0.01091 0.01189 Eigenvalues --- 0.01482 0.01569 0.01623 0.01734 0.01830 Eigenvalues --- 0.01950 0.02010 0.02023 0.02034 0.02045 Eigenvalues --- 0.02073 0.02085 0.02089 0.02100 0.02102 Eigenvalues --- 0.02107 0.02118 0.02124 0.02128 0.02130 Eigenvalues --- 0.02134 0.02136 0.02140 0.02143 0.02144 Eigenvalues --- 0.02146 0.02149 0.02152 0.02154 0.02161 Eigenvalues --- 0.02164 0.02165 0.02175 0.02180 0.02185 Eigenvalues --- 0.02192 0.02206 0.02209 0.02252 0.02277 Eigenvalues --- 0.02323 0.02351 0.02437 0.02523 0.02546 Eigenvalues --- 0.02621 0.03143 0.03374 0.04016 0.04408 Eigenvalues --- 0.04635 0.04826 0.04846 0.05618 0.05858 Eigenvalues --- 0.06898 0.07399 0.08129 0.08297 0.08503 Eigenvalues --- 0.08663 0.08914 0.09273 0.09349 0.10804 Eigenvalues --- 0.12304 0.13190 0.14121 0.14504 0.14802 Eigenvalues --- 0.15570 0.15673 0.15770 0.15862 0.15947 Eigenvalues --- 0.15978 0.15986 0.15990 0.15998 0.15999 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16024 0.16036 0.16069 0.16102 0.16146 Eigenvalues --- 0.16155 0.16245 0.16361 0.16368 0.16552 Eigenvalues --- 0.16976 0.17626 0.18149 0.20027 0.20982 Eigenvalues --- 0.21622 0.21817 0.21945 0.21968 0.22003 Eigenvalues --- 0.22023 0.22035 0.22056 0.22065 0.22092 Eigenvalues --- 0.22284 0.22573 0.22983 0.23133 0.23529 Eigenvalues --- 0.23617 0.23642 0.24031 0.24367 0.25118 Eigenvalues --- 0.25409 0.25760 0.27009 0.28066 0.29527 Eigenvalues --- 0.29690 0.33800 0.34045 0.34222 0.34247 Eigenvalues --- 0.34428 0.34542 0.34797 0.35002 0.35044 Eigenvalues --- 0.35069 0.35096 0.35124 0.35166 0.35185 Eigenvalues --- 0.35243 0.35266 0.35268 0.35277 0.35285 Eigenvalues --- 0.35332 0.35440 0.35472 0.35476 0.35509 Eigenvalues --- 0.35582 0.35854 0.35933 0.36034 0.36358 Eigenvalues --- 0.36507 0.36860 0.39583 0.41172 0.41520 Eigenvalues --- 0.41809 0.41916 0.41979 0.42089 0.42269 Eigenvalues --- 0.42415 0.42731 0.42806 0.44068 0.44635 Eigenvalues --- 0.45251 0.45409 0.45492 0.45664 0.45771 Eigenvalues --- 0.45821 0.45946 0.46160 0.46181 0.46305 Eigenvalues --- 0.46372 0.46411 0.46442 0.46715 0.46818 Eigenvalues --- 0.47086 0.47346 0.51951 Eigenvalue 1 is 4.71D-05 Eigenvector: D82 D81 D59 D65 D62 1 0.45717 0.45649 -0.44118 -0.43568 -0.43555 D61 D64 D16 D5 D4 1 0.01942 0.01929 -0.01917 0.01912 0.01882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.49104782D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.94330 -2.00000 -0.04861 0.10531 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101782 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52756 -0.00000 -0.00000 -0.00002 -0.00002 3.52753 R2 4.31072 0.00001 0.00002 -0.00005 -0.00004 4.31068 R3 3.45469 -0.00000 0.00001 -0.00000 0.00000 3.45470 R4 3.44996 -0.00001 -0.00004 -0.00002 -0.00006 3.44989 R5 2.06851 -0.00001 -0.00001 -0.00001 -0.00002 2.06849 R6 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R7 2.90429 0.00000 0.00001 0.00002 0.00003 2.90432 R8 2.07132 -0.00000 -0.00000 -0.00000 -0.00000 2.07131 R9 2.07317 0.00000 -0.00001 0.00000 -0.00001 2.07317 R10 2.90334 0.00000 -0.00005 0.00003 -0.00002 2.90332 R11 2.06566 -0.00000 0.00000 -0.00000 0.00000 2.06566 R12 2.06772 -0.00000 -0.00001 -0.00000 -0.00001 2.06771 R13 3.52691 0.00000 0.00005 0.00002 0.00008 3.52699 R14 4.50089 -0.00002 0.00003 -0.00010 -0.00008 4.50081 R15 3.45016 0.00002 0.00002 0.00004 0.00006 3.45022 R16 3.45440 0.00001 0.00000 -0.00000 0.00000 3.45440 R17 3.86115 0.00002 0.00010 0.00002 0.00012 3.86127 R18 4.74764 -0.00000 0.00001 -0.00001 0.00001 4.74765 R19 2.64714 -0.00002 -0.00007 -0.00001 -0.00008 2.64707 R20 2.65102 0.00001 0.00004 0.00001 0.00005 2.65108 R21 2.63594 0.00001 0.00003 0.00001 0.00004 2.63599 R22 2.05066 -0.00000 -0.00002 0.00000 -0.00001 2.05065 R23 2.63455 -0.00001 -0.00002 -0.00002 -0.00004 2.63451 R24 2.05409 -0.00000 -0.00000 0.00000 0.00000 2.05409 R25 2.63837 -0.00002 -0.00005 -0.00001 -0.00006 2.63831 R26 2.05196 -0.00000 0.00000 -0.00000 0.00000 2.05196 R27 2.63829 0.00001 0.00004 0.00001 0.00005 2.63834 R28 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R29 2.05191 0.00000 -0.00000 0.00000 -0.00000 2.05190 R30 2.64992 -0.00000 0.00001 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-0.00001 -0.01461 D125 0.00781 -0.00000 -0.00001 -0.00002 -0.00003 0.00778 D126 3.14084 0.00000 -0.00001 0.00001 -0.00000 3.14083 D127 -3.13335 -0.00000 -0.00001 -0.00001 -0.00002 -3.13337 D128 -0.00032 0.00000 -0.00001 0.00002 0.00001 -0.00032 D129 -0.00122 0.00000 0.00000 0.00003 0.00003 -0.00119 D130 -3.13425 -0.00000 0.00001 -0.00000 0.00000 -3.13424 D131 3.12127 0.00000 0.00003 0.00002 0.00006 3.12133 D132 -0.01175 -0.00000 0.00003 -0.00001 0.00003 -0.01172 D133 -3.04124 -0.00000 0.00009 0.00004 0.00013 -3.04111 D134 0.07928 0.00000 0.00016 0.00006 0.00022 0.07950 D135 -0.02600 -0.00000 -0.00008 0.00001 -0.00007 -0.02607 D136 3.09452 0.00000 -0.00002 0.00003 0.00002 3.09454 D137 3.03795 -0.00000 -0.00010 -0.00000 -0.00011 3.03785 D138 -0.08850 0.00000 0.00002 -0.00005 -0.00003 -0.08853 D139 0.02565 0.00000 0.00007 0.00002 0.00009 0.02573 D140 -3.10081 0.00000 0.00019 -0.00002 0.00017 -3.10064 D141 0.00989 0.00000 0.00003 -0.00002 0.00001 0.00990 D142 -3.13727 0.00000 0.00003 -0.00001 0.00001 -3.13725 D143 -3.11086 -0.00000 -0.00003 -0.00005 -0.00008 -3.11094 D144 0.02517 -0.00000 -0.00004 -0.00004 -0.00007 0.02509 D145 -0.00934 -0.00000 -0.00000 -0.00003 -0.00004 -0.00937 D146 -3.14088 -0.00000 -0.00002 -0.00002 -0.00005 -3.14093 D147 3.11708 -0.00000 -0.00013 0.00001 -0.00012 3.11696 D148 -0.01447 -0.00000 -0.00015 0.00002 -0.00013 -0.01460 D149 0.00672 0.00000 0.00003 0.00001 0.00004 0.00676 D150 3.13806 0.00000 0.00001 0.00001 0.00002 3.13807 D151 -3.12928 0.00000 0.00004 -0.00000 0.00004 -3.12924 D152 0.00205 0.00000 0.00001 -0.00000 0.00001 0.00207 D153 -0.00701 -0.00000 -0.00004 0.00002 -0.00003 -0.00703 D154 -3.13834 -0.00000 -0.00002 0.00002 -0.00000 -3.13834 D155 3.12448 -0.00000 -0.00002 0.00001 -0.00002 3.12447 D156 -0.00685 -0.00000 -0.00000 0.00001 0.00000 -0.00684 D157 3.10753 -0.00000 -0.00016 -0.00003 -0.00019 3.10734 D158 -0.05348 -0.00000 -0.00015 -0.00004 -0.00019 -0.05366 D159 -0.00433 0.00000 -0.00005 0.00006 0.00001 -0.00432 D160 3.11785 0.00000 -0.00003 0.00004 0.00001 3.11786 D161 -3.10099 0.00000 0.00018 0.00004 0.00022 -3.10078 D162 0.07930 0.00000 0.00019 0.00001 0.00020 0.07950 D163 0.01131 -0.00000 0.00006 -0.00004 0.00002 0.01134 D164 -3.09157 -0.00000 0.00008 -0.00008 0.00000 -3.09157 D165 -0.00482 -0.00000 -0.00001 -0.00003 -0.00004 -0.00485 D166 3.13325 0.00000 -0.00002 -0.00000 -0.00002 3.13323 D167 -3.12706 -0.00000 -0.00002 -0.00002 -0.00004 -3.12710 D168 0.01100 0.00000 -0.00003 0.00001 -0.00002 0.01098 D169 -0.00919 -0.00000 -0.00003 -0.00000 -0.00003 -0.00922 D170 -3.13790 -0.00000 -0.00002 0.00001 -0.00001 -3.13791 D171 3.09322 0.00000 -0.00004 0.00003 -0.00001 3.09322 D172 -0.03549 0.00000 -0.00004 0.00005 0.00001 -0.03548 D173 0.00701 0.00000 0.00004 -0.00002 0.00003 0.00704 D174 3.14153 0.00000 0.00001 0.00002 0.00004 3.14157 D175 -3.13105 -0.00000 0.00006 -0.00004 0.00001 -3.13103 D176 0.00347 0.00000 0.00002 -0.00000 0.00002 0.00349 D177 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00001 D178 -3.13452 -0.00000 0.00000 -0.00001 -0.00000 -3.13453 D179 3.12862 0.00000 -0.00003 0.00001 -0.00002 3.12861 D180 -0.00589 -0.00000 0.00000 -0.00003 -0.00003 -0.00591 D181 -3.10966 -0.00000 0.00018 -0.00012 0.00006 -3.10960 D182 0.01683 -0.00000 0.00027 -0.00010 0.00016 0.01699 D183 0.01947 -0.00000 -0.00003 -0.00004 -0.00007 0.01940 D184 -3.13722 0.00000 0.00005 -0.00002 0.00003 -3.13719 D185 3.11695 0.00000 -0.00019 0.00013 -0.00006 3.11689 D186 -0.01144 0.00000 -0.00011 0.00006 -0.00005 -0.01149 D187 -0.01277 -0.00000 0.00002 0.00005 0.00007 -0.01271 D188 -3.14116 -0.00000 0.00009 -0.00002 0.00007 -3.14109 D189 -0.00864 0.00000 0.00001 0.00002 0.00003 -0.00861 D190 3.13370 0.00000 0.00007 -0.00001 0.00005 3.13375 D191 -3.13530 -0.00000 -0.00007 0.00000 -0.00007 -3.13537 D192 0.00704 -0.00000 -0.00001 -0.00003 -0.00004 0.00699 D193 -0.00485 0.00000 0.00001 -0.00004 -0.00003 -0.00487 D194 -3.13783 0.00000 0.00004 -0.00003 0.00000 -3.13783 D195 3.12363 0.00000 -0.00006 0.00003 -0.00003 3.12360 D196 -0.00935 0.00000 -0.00004 0.00003 -0.00000 -0.00935 D197 -0.00917 -0.00000 0.00002 -0.00001 0.00001 -0.00915 D198 3.13967 -0.00000 -0.00002 -0.00000 -0.00002 3.13965 D199 3.13168 -0.00000 -0.00004 0.00003 -0.00001 3.13167 D200 -0.00267 -0.00000 -0.00008 0.00003 -0.00005 -0.00272 D201 0.01584 0.00000 -0.00003 0.00001 -0.00002 0.01583 D202 -3.13300 -0.00000 0.00002 0.00001 0.00002 -3.13297 D203 -3.13439 -0.00000 -0.00005 0.00001 -0.00004 -3.13444 D204 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004623 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-7.800235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486875 -0.199142 -1.135937 2 6 0 -0.824371 -0.402190 -2.869255 3 1 0 -0.640101 -1.473680 -2.996140 4 1 0 -1.634804 -0.142923 -3.556728 5 6 0 0.455395 0.380063 -3.204442 6 1 0 0.533348 0.454256 -4.295239 7 1 0 0.392360 1.409481 -2.830419 8 6 0 1.728415 -0.295664 -2.672235 9 1 0 2.609568 0.089251 -3.192114 10 1 0 1.686565 -1.371207 -2.868950 11 15 0 1.984496 -0.032245 -0.842348 12 46 0 0.036994 0.276161 0.493598 13 6 0 -2.233035 -1.843140 -0.848473 14 6 0 -3.464234 -2.213913 -1.404192 15 6 0 -1.493942 -2.784077 -0.116025 16 6 0 -3.951681 -3.508350 -1.223685 17 1 0 -4.046666 -1.488845 -1.963312 18 6 0 -1.980664 -4.079222 0.055078 19 1 0 -0.548300 -2.489080 0.331478 20 6 0 -3.211116 -4.441803 -0.496069 21 1 0 -4.910735 -3.787100 -1.649813 22 1 0 -1.405235 -4.798399 0.629867 23 1 0 -3.595023 -5.447549 -0.354304 24 6 0 -2.883807 0.958469 -1.339288 25 6 0 -2.829423 1.972140 -2.306714 26 6 0 -3.974027 0.911653 -0.456907 27 6 0 -3.855005 2.912375 -2.402803 28 1 0 -1.984841 2.042351 -2.984591 29 6 0 -4.999400 1.848475 -0.562348 30 1 0 -4.013164 0.158548 0.321205 31 6 0 -4.944471 2.849355 -1.533482 32 1 0 -3.800795 3.692415 -3.156159 33 1 0 -5.833465 1.802508 0.130579 34 1 0 -5.742653 3.581708 -1.607706 35 6 0 2.912904 -1.515213 -0.320500 36 6 0 2.400348 -2.784257 -0.630519 37 6 0 4.036450 -1.415284 0.509113 38 6 0 3.019410 -3.934021 -0.145054 39 1 0 1.503670 -2.880292 -1.236667 40 6 0 4.653341 -2.568631 0.993489 41 1 0 4.416766 -0.439121 0.785221 42 6 0 4.151303 -3.828150 0.665856 43 1 0 2.615674 -4.910672 -0.395217 44 1 0 5.523591 -2.480052 1.636583 45 1 0 4.632837 -4.723288 1.047575 46 6 0 3.182549 1.348266 -0.822212 47 6 0 4.409959 1.250256 -1.496738 48 6 0 2.856532 2.534590 -0.154003 49 6 0 5.294849 2.325765 -1.506179 50 1 0 4.681596 0.326290 -1.999490 51 6 0 3.742121 3.613495 -0.172589 52 1 0 1.929799 2.591935 0.405021 53 6 0 4.958648 3.511145 -0.846475 54 1 0 6.245750 2.239748 -2.023502 55 1 0 3.483310 4.528618 0.350934 56 1 0 5.648865 4.349555 -0.854013 57 6 0 -1.584618 0.580673 1.698884 58 6 0 -2.268219 -0.462211 2.331207 59 6 0 -2.034984 1.892692 1.883952 60 6 0 -3.396742 -0.200446 3.116053 61 1 0 -1.937210 -1.487826 2.207458 62 6 0 -3.156203 2.157282 2.673194 63 1 0 -1.518388 2.717511 1.401261 64 6 0 -3.847516 1.109680 3.285006 65 1 0 -3.921499 -1.023387 3.595167 66 1 0 -3.494008 3.182343 2.803108 67 1 0 -4.724732 1.313123 3.892822 68 35 0 1.527693 0.570067 2.494428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143042 0.0701029 0.0637379 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.9607265193 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.7387579741 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76379. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000015 0.000023 Ang= -0.01 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240725 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76379. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000009538 0.000000909 0.000008722 2 6 0.000004797 -0.000003340 0.000004661 3 1 0.000001028 0.000000080 -0.000004515 4 1 -0.000000551 0.000000030 -0.000000800 5 6 -0.000005817 0.000004401 -0.000002806 6 1 0.000003105 0.000003800 -0.000005079 7 1 0.000000732 0.000003565 -0.000002262 8 6 0.000004930 -0.000001682 0.000009674 9 1 -0.000002629 -0.000000475 -0.000001525 10 1 -0.000004817 0.000004910 -0.000000728 11 15 0.000022761 0.000000353 -0.000006073 12 46 -0.000009498 0.000023541 -0.000033558 13 6 0.000002375 0.000001250 0.000001233 14 6 -0.000002443 0.000005312 -0.000001010 15 6 -0.000004064 -0.000006515 0.000001165 16 6 -0.000002033 -0.000006475 0.000004572 17 1 0.000000742 -0.000001302 0.000001286 18 6 -0.000007794 0.000001233 -0.000001240 19 1 -0.000001070 0.000002364 0.000002525 20 6 0.000002965 0.000005096 0.000004386 21 1 -0.000002380 0.000000148 0.000001396 22 1 -0.000002011 0.000000202 0.000003832 23 1 -0.000002582 -0.000001138 0.000002929 24 6 0.000000833 -0.000000061 -0.000001418 25 6 0.000001518 0.000001002 0.000001486 26 6 0.000002564 -0.000008823 -0.000001883 27 6 0.000002073 0.000000304 0.000000049 28 1 0.000004311 -0.000003219 -0.000003503 29 6 -0.000000068 -0.000000576 0.000000795 30 1 0.000000522 0.000003825 0.000004051 31 6 0.000000357 -0.000004942 -0.000001864 32 1 0.000002757 -0.000001958 -0.000002807 33 1 0.000001724 -0.000004275 0.000000600 34 1 0.000003021 -0.000002458 -0.000000699 35 6 -0.000004610 -0.000008923 0.000012350 36 6 0.000000865 0.000006559 0.000001244 37 6 -0.000002884 0.000001705 -0.000005198 38 6 -0.000002719 0.000001271 0.000001060 39 1 -0.000004306 0.000003841 -0.000001655 40 6 -0.000002599 0.000004476 -0.000001100 41 1 0.000000631 0.000000307 0.000001112 42 6 -0.000000083 0.000005018 0.000001784 43 1 -0.000002741 0.000001772 0.000001547 44 1 -0.000001664 0.000002439 0.000000802 45 1 -0.000003228 0.000002242 0.000003020 46 6 0.000002530 0.000000966 -0.000006429 47 6 0.000000711 0.000000765 -0.000000810 48 6 -0.000000258 0.000001961 -0.000003334 49 6 -0.000001696 0.000003539 -0.000003995 50 1 -0.000001236 0.000005102 -0.000002798 51 6 0.000005737 -0.000001587 -0.000000894 52 1 0.000002303 0.000001057 -0.000003360 53 6 0.000000768 -0.000000873 -0.000000242 54 1 0.000002776 0.000003290 -0.000003055 55 1 0.000000824 0.000000454 -0.000002340 56 1 0.000003040 0.000002305 -0.000004431 57 6 0.000030065 -0.000036222 0.000022294 58 6 -0.000011719 0.000009140 0.000000203 59 6 -0.000014403 0.000001607 0.000004928 60 6 0.000005085 -0.000004020 -0.000007567 61 1 0.000000039 -0.000001854 0.000002652 62 6 -0.000001412 -0.000000968 -0.000004280 63 1 -0.000003576 -0.000003954 0.000001864 64 6 -0.000000221 -0.000007380 0.000007879 65 1 0.000001379 -0.000004526 0.000002052 66 1 0.000003393 -0.000005432 0.000000476 67 1 0.000001299 -0.000004645 0.000000605 68 35 -0.000007914 0.000005486 0.000004025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036222 RMS 0.000006215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039899 RMS 0.000003557 Search for a local minimum. Step number 103 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= -2.24D-07 DEPred=-7.80D-08 R= 2.88D+00 Trust test= 2.88D+00 RLast= 1.76D-02 DXMaxT set to 5.50D-02 ITU= 0 0 0 0 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 1 ITU= 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 1 ITU= -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 -1 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00004 0.00051 0.00094 0.00162 0.00383 Eigenvalues --- 0.00568 0.00698 0.00888 0.01086 0.01209 Eigenvalues --- 0.01483 0.01571 0.01631 0.01739 0.01858 Eigenvalues --- 0.01949 0.02011 0.02023 0.02033 0.02051 Eigenvalues --- 0.02074 0.02085 0.02094 0.02099 0.02102 Eigenvalues --- 0.02107 0.02119 0.02124 0.02128 0.02130 Eigenvalues --- 0.02134 0.02137 0.02140 0.02143 0.02144 Eigenvalues --- 0.02146 0.02148 0.02152 0.02154 0.02161 Eigenvalues --- 0.02164 0.02166 0.02175 0.02179 0.02185 Eigenvalues --- 0.02191 0.02203 0.02209 0.02251 0.02279 Eigenvalues --- 0.02324 0.02345 0.02443 0.02538 0.02570 Eigenvalues --- 0.02612 0.03146 0.03351 0.04016 0.04411 Eigenvalues --- 0.04634 0.04820 0.04983 0.05663 0.05891 Eigenvalues --- 0.06831 0.07431 0.08134 0.08287 0.08486 Eigenvalues --- 0.08643 0.08921 0.09315 0.09365 0.10798 Eigenvalues --- 0.12281 0.13075 0.13955 0.14444 0.14637 Eigenvalues --- 0.15463 0.15635 0.15745 0.15798 0.15925 Eigenvalues --- 0.15947 0.15979 0.15990 0.15994 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16013 Eigenvalues --- 0.16025 0.16033 0.16043 0.16076 0.16102 Eigenvalues --- 0.16153 0.16183 0.16346 0.16381 0.16533 Eigenvalues --- 0.16665 0.17630 0.17914 0.19153 0.20520 Eigenvalues --- 0.21132 0.21805 0.21944 0.21959 0.22001 Eigenvalues --- 0.22018 0.22035 0.22057 0.22064 0.22100 Eigenvalues --- 0.22217 0.22476 0.22975 0.23055 0.23137 Eigenvalues --- 0.23590 0.23640 0.23976 0.24423 0.25103 Eigenvalues --- 0.25438 0.25777 0.27076 0.28068 0.29080 Eigenvalues --- 0.29692 0.33809 0.34041 0.34210 0.34250 Eigenvalues --- 0.34425 0.34556 0.34796 0.35005 0.35044 Eigenvalues --- 0.35071 0.35096 0.35124 0.35170 0.35184 Eigenvalues --- 0.35243 0.35266 0.35268 0.35277 0.35285 Eigenvalues --- 0.35393 0.35450 0.35475 0.35483 0.35512 Eigenvalues --- 0.35588 0.35863 0.35932 0.36029 0.36336 Eigenvalues --- 0.36469 0.36830 0.39846 0.41150 0.41558 Eigenvalues --- 0.41836 0.41927 0.42007 0.42092 0.42271 Eigenvalues --- 0.42409 0.42607 0.42780 0.44065 0.44700 Eigenvalues --- 0.45257 0.45323 0.45460 0.45623 0.45766 Eigenvalues --- 0.45826 0.45896 0.46117 0.46178 0.46291 Eigenvalues --- 0.46372 0.46410 0.46462 0.46706 0.46822 Eigenvalues --- 0.46989 0.47272 0.52147 Eigenvalue 1 is 4.45D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.45788 0.45736 -0.44037 -0.43509 -0.43473 D64 D61 D53 D56 D50 1 0.02143 0.02107 -0.02046 -0.02017 -0.01935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.33369305D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57963 -0.73501 0.15538 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056613 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52753 -0.00000 -0.00001 -0.00001 -0.00002 3.52751 R2 4.31068 0.00001 -0.00002 0.00003 0.00000 4.31068 R3 3.45470 -0.00000 0.00000 0.00000 0.00001 3.45470 R4 3.44989 0.00000 -0.00003 0.00002 -0.00001 3.44989 R5 2.06849 -0.00000 -0.00001 0.00000 -0.00001 2.06848 R6 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R7 2.90432 0.00000 0.00002 0.00001 0.00002 2.90435 R8 2.07131 -0.00000 -0.00000 -0.00000 -0.00000 2.07131 R9 2.07317 0.00000 -0.00000 0.00000 -0.00000 2.07317 R10 2.90332 0.00000 -0.00001 -0.00003 -0.00003 2.90328 R11 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R12 2.06771 -0.00000 -0.00001 -0.00000 -0.00001 2.06770 R13 3.52699 0.00000 0.00004 0.00002 0.00006 3.52705 R14 4.50081 -0.00001 -0.00005 -0.00002 -0.00006 4.50075 R15 3.45022 0.00001 0.00004 0.00001 0.00004 3.45026 R16 3.45440 0.00000 0.00000 0.00001 0.00001 3.45441 R17 3.86127 -0.00000 0.00006 -0.00002 0.00004 3.86131 R18 4.74765 -0.00000 0.00000 0.00003 0.00004 4.74768 R19 2.64707 -0.00000 -0.00004 0.00001 -0.00003 2.64704 R20 2.65108 0.00000 0.00003 -0.00000 0.00003 2.65110 R21 2.63599 0.00000 0.00002 -0.00000 0.00002 2.63601 R22 2.05065 0.00000 -0.00001 0.00000 -0.00001 2.05064 R23 2.63451 -0.00000 -0.00002 0.00000 -0.00002 2.63449 R24 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R25 2.63831 -0.00000 -0.00003 0.00000 -0.00003 2.63829 R26 2.05196 -0.00000 0.00000 -0.00000 -0.00000 2.05196 R27 2.63834 0.00000 0.00003 -0.00000 0.00002 2.63837 R28 2.05165 -0.00000 0.00000 -0.00000 0.00000 2.05165 R29 2.05190 0.00000 -0.00000 0.00000 0.00000 2.05190 R30 2.64993 0.00000 0.00001 0.00000 0.00001 2.64994 R31 2.65193 0.00000 0.00000 0.00001 0.00001 2.65194 R32 2.63554 0.00000 -0.00001 0.00000 -0.00000 2.63553 R33 2.05082 -0.00000 0.00000 -0.00001 -0.00001 2.05082 R34 2.63218 0.00000 0.00000 -0.00000 0.00000 2.63218 R35 2.04768 -0.00001 0.00000 -0.00001 -0.00001 2.04767 R36 2.63657 -0.00000 0.00000 -0.00000 -0.00000 2.63657 R37 2.05185 -0.00000 0.00000 -0.00000 0.00000 2.05185 R38 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R39 2.05096 0.00000 -0.00000 0.00000 0.00000 2.05096 R40 2.05185 0.00000 -0.00000 0.00000 0.00000 2.05185 R41 2.65188 -0.00000 0.00002 -0.00001 0.00000 2.65189 R42 2.64602 0.00000 -0.00001 0.00001 0.00000 2.64602 R43 2.63267 0.00000 -0.00001 0.00001 -0.00000 2.63267 R44 2.05335 -0.00000 -0.00001 -0.00000 -0.00001 2.05334 R45 2.63573 -0.00000 0.00001 -0.00000 0.00000 2.63574 R46 2.04734 -0.00000 0.00001 -0.00001 0.00000 2.04734 R47 2.63884 -0.00000 0.00001 -0.00001 0.00000 2.63884 R48 2.05227 0.00000 -0.00000 0.00000 0.00000 2.05227 R49 2.63600 0.00000 -0.00001 0.00001 -0.00000 2.63599 R50 2.05168 0.00000 -0.00000 0.00000 -0.00000 2.05168 R51 2.05177 0.00000 -0.00000 0.00000 0.00000 2.05177 R52 2.65312 0.00000 -0.00004 0.00002 -0.00002 2.65309 R53 2.64572 0.00000 0.00004 -0.00002 0.00002 2.64574 R54 2.63198 -0.00000 0.00002 -0.00000 0.00002 2.63199 R55 2.05299 -0.00000 -0.00000 0.00000 -0.00000 2.05299 R56 2.63794 -0.00000 -0.00002 0.00000 -0.00001 2.63793 R57 2.04809 0.00000 0.00000 -0.00000 -0.00000 2.04809 R58 2.64114 -0.00000 -0.00002 0.00000 -0.00002 2.64112 R59 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 R60 2.63516 0.00000 0.00002 -0.00001 0.00001 2.63517 R61 2.05147 -0.00000 0.00000 -0.00000 0.00000 2.05147 R62 2.05223 0.00000 -0.00000 0.00000 0.00000 2.05224 R63 2.64207 -0.00001 -0.00001 -0.00001 -0.00002 2.64205 R64 2.64459 -0.00001 -0.00000 0.00001 0.00001 2.64459 R65 2.64431 0.00001 -0.00000 0.00001 0.00001 2.64432 R66 2.04995 0.00000 -0.00001 0.00001 -0.00000 2.04995 R67 2.63889 0.00000 -0.00001 0.00000 -0.00001 2.63888 R68 2.05293 0.00000 -0.00000 -0.00000 -0.00000 2.05293 R69 2.63762 -0.00000 0.00000 -0.00001 -0.00000 2.63762 R70 2.05464 0.00000 -0.00000 0.00000 0.00000 2.05464 R71 2.63865 0.00000 -0.00000 0.00001 0.00000 2.63866 R72 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05428 R73 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05306 A1 2.03632 0.00000 -0.00011 0.00004 -0.00007 2.03625 A2 1.76506 -0.00000 -0.00006 0.00003 -0.00003 1.76503 A3 1.81019 -0.00000 0.00000 0.00002 0.00003 1.81022 A4 1.92592 -0.00000 0.00004 -0.00003 0.00001 1.92594 A5 2.04724 0.00000 0.00009 -0.00005 0.00004 2.04728 A6 1.84983 0.00000 0.00003 -0.00000 0.00002 1.84985 A7 1.84820 -0.00000 -0.00005 0.00002 -0.00004 1.84816 A8 1.87008 -0.00000 0.00005 -0.00001 0.00004 1.87012 A9 2.02938 -0.00000 -0.00005 0.00000 -0.00005 2.02933 A10 1.85863 0.00000 0.00001 -0.00001 -0.00000 1.85863 A11 1.91004 0.00000 0.00003 0.00001 0.00004 1.91008 A12 1.93822 0.00000 0.00001 -0.00000 0.00001 1.93823 A13 1.88674 0.00000 0.00003 -0.00000 0.00003 1.88677 A14 1.93413 0.00000 0.00000 0.00000 0.00000 1.93413 A15 1.97203 -0.00000 -0.00004 -0.00000 -0.00004 1.97199 A16 1.85444 -0.00000 -0.00001 0.00000 -0.00001 1.85443 A17 1.89186 0.00000 0.00001 0.00001 0.00002 1.89188 A18 1.92006 0.00000 0.00000 -0.00001 -0.00001 1.92006 A19 1.92656 0.00000 0.00002 0.00001 0.00002 1.92658 A20 1.91597 0.00000 0.00001 -0.00001 -0.00001 1.91596 A21 1.97278 -0.00000 0.00000 0.00000 0.00000 1.97278 A22 1.86655 -0.00000 -0.00002 0.00001 -0.00002 1.86653 A23 1.88178 0.00000 -0.00003 -0.00002 -0.00005 1.88173 A24 1.89678 0.00000 0.00002 0.00002 0.00004 1.89683 A25 2.04432 0.00001 0.00003 0.00006 0.00008 2.04440 A26 1.80839 -0.00001 0.00003 -0.00002 0.00001 1.80839 A27 1.77962 0.00000 -0.00003 0.00001 -0.00002 1.77960 A28 1.93976 0.00000 0.00003 -0.00008 -0.00005 1.93971 A29 2.01743 -0.00001 -0.00006 0.00006 -0.00000 2.01743 A30 1.85146 0.00000 0.00001 -0.00004 -0.00003 1.85143 A31 1.68964 -0.00001 0.00004 -0.00006 -0.00002 1.68963 A32 1.49298 -0.00000 -0.00003 0.00003 0.00000 1.49298 A33 2.99774 0.00001 -0.00008 0.00013 0.00005 2.99778 A34 3.09917 0.00001 0.00003 0.00003 0.00006 3.09923 A35 1.54748 -0.00000 -0.00004 -0.00003 -0.00007 1.54741 A36 1.55448 0.00001 0.00001 0.00006 0.00007 1.55455 A37 2.13458 0.00000 0.00003 0.00000 0.00003 2.13462 A38 2.06034 -0.00000 -0.00002 -0.00000 -0.00003 2.06031 A39 2.08594 0.00000 -0.00001 0.00000 -0.00001 2.08593 A40 2.09606 -0.00000 0.00002 -0.00001 0.00001 2.09606 A41 2.09359 0.00000 0.00001 0.00001 0.00002 2.09361 A42 2.09343 -0.00000 -0.00003 0.00000 -0.00002 2.09340 A43 2.09814 -0.00000 -0.00000 0.00000 -0.00000 2.09814 A44 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A45 2.10056 0.00000 0.00000 -0.00000 0.00000 2.10056 A46 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A47 2.08988 -0.00000 -0.00002 0.00000 -0.00002 2.08986 A48 2.09600 0.00000 0.00003 -0.00001 0.00002 2.09602 A49 2.09498 -0.00000 0.00001 -0.00000 0.00001 2.09498 A50 2.08900 0.00000 0.00001 -0.00000 0.00001 2.08901 A51 2.09911 -0.00000 -0.00002 0.00000 -0.00001 2.09909 A52 2.09392 0.00000 -0.00001 0.00000 -0.00001 2.09391 A53 2.09415 0.00000 0.00003 -0.00001 0.00002 2.09417 A54 2.09510 -0.00000 -0.00002 0.00000 -0.00001 2.09509 A55 2.10081 -0.00000 -0.00003 0.00003 -0.00000 2.10080 A56 2.09817 0.00000 0.00004 -0.00003 0.00001 2.09818 A57 2.08063 -0.00000 -0.00000 -0.00001 -0.00001 2.08062 A58 2.10174 0.00000 0.00001 0.00000 0.00001 2.10175 A59 2.10351 -0.00000 -0.00002 0.00001 -0.00001 2.10350 A60 2.07789 0.00000 0.00001 -0.00001 0.00000 2.07789 A61 2.09654 -0.00000 -0.00000 0.00000 0.00000 2.09654 A62 2.09758 -0.00000 0.00002 -0.00001 0.00000 2.09759 A63 2.08888 0.00000 -0.00001 0.00001 -0.00001 2.08888 A64 2.09536 -0.00000 -0.00000 0.00000 -0.00000 2.09536 A65 2.08911 0.00000 0.00000 0.00000 0.00000 2.08911 A66 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A67 2.10137 0.00000 0.00001 -0.00000 0.00000 2.10137 A68 2.08164 -0.00000 -0.00001 0.00000 -0.00000 2.08163 A69 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A70 2.09056 0.00000 -0.00000 0.00000 -0.00000 2.09056 A71 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A72 2.09709 0.00000 0.00000 -0.00000 0.00000 2.09709 A73 2.07790 -0.00000 0.00003 0.00002 0.00005 2.07796 A74 2.11695 0.00000 -0.00005 -0.00003 -0.00008 2.11687 A75 2.08118 0.00000 0.00001 0.00000 0.00001 2.08118 A76 2.10255 -0.00000 -0.00001 0.00000 -0.00001 2.10254 A77 2.09968 -0.00000 -0.00002 0.00001 -0.00000 2.09968 A78 2.08076 0.00000 0.00003 -0.00002 0.00001 2.08077 A79 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A80 2.09091 0.00000 -0.00002 0.00001 -0.00000 2.09090 A81 2.09589 0.00000 0.00001 -0.00001 0.00001 2.09589 A82 2.09436 -0.00000 0.00000 0.00000 0.00000 2.09437 A83 2.09062 0.00000 0.00002 -0.00001 0.00001 2.09063 A84 2.09819 -0.00000 -0.00002 0.00001 -0.00001 2.09818 A85 2.10122 -0.00000 -0.00001 0.00000 -0.00000 2.10121 A86 2.08605 0.00000 0.00000 0.00000 0.00000 2.08605 A87 2.09587 0.00000 0.00001 -0.00000 0.00000 2.09588 A88 2.09045 0.00000 0.00001 -0.00000 0.00001 2.09046 A89 2.09572 -0.00000 -0.00001 0.00000 -0.00001 2.09571 A90 2.09697 0.00000 0.00001 0.00000 0.00001 2.09697 A91 2.11176 0.00000 0.00003 -0.00003 -0.00000 2.11176 A92 2.08582 0.00000 -0.00004 0.00003 -0.00000 2.08582 A93 2.08522 -0.00000 -0.00000 0.00000 -0.00000 2.08522 A94 2.09994 0.00000 0.00001 0.00000 0.00001 2.09994 A95 2.09474 0.00000 -0.00001 0.00001 -0.00000 2.09473 A96 2.08835 -0.00000 0.00000 -0.00001 -0.00000 2.08835 A97 2.09534 -0.00000 -0.00001 -0.00000 -0.00001 2.09533 A98 2.08303 0.00000 0.00003 -0.00000 0.00002 2.08305 A99 2.10416 -0.00000 -0.00002 0.00000 -0.00001 2.10415 A100 2.09313 -0.00000 0.00000 -0.00001 -0.00000 2.09312 A101 2.09255 0.00000 -0.00001 0.00000 -0.00001 2.09254 A102 2.09750 0.00000 0.00001 0.00000 0.00002 2.09751 A103 2.09805 0.00000 0.00000 0.00000 0.00001 2.09805 A104 2.08731 0.00000 0.00000 0.00000 0.00001 2.08732 A105 2.09775 -0.00000 -0.00001 -0.00001 -0.00002 2.09774 A106 2.09464 0.00000 -0.00000 0.00000 -0.00000 2.09464 A107 2.09280 0.00000 0.00000 0.00001 0.00001 2.09281 A108 2.09573 -0.00000 -0.00000 -0.00001 -0.00001 2.09572 A109 2.14558 0.00003 0.00002 0.00011 0.00013 2.14571 A110 2.06363 -0.00004 -0.00003 -0.00013 -0.00016 2.06347 A111 2.07391 0.00001 0.00001 0.00002 0.00003 2.07393 A112 2.10419 -0.00000 -0.00002 -0.00001 -0.00003 2.10416 A113 2.09953 0.00000 -0.00000 0.00001 0.00001 2.09954 A114 2.07937 0.00000 0.00002 -0.00000 0.00002 2.07939 A115 2.10687 -0.00000 0.00001 -0.00001 -0.00000 2.10687 A116 2.09442 -0.00000 -0.00004 0.00000 -0.00004 2.09438 A117 2.08182 0.00001 0.00003 0.00001 0.00004 2.08186 A118 2.09895 -0.00000 0.00001 -0.00000 0.00001 2.09896 A119 2.08841 0.00000 -0.00000 0.00001 0.00000 2.08842 A120 2.09582 -0.00000 -0.00001 -0.00000 -0.00001 2.09581 A121 2.09787 -0.00000 -0.00001 -0.00001 -0.00002 2.09785 A122 2.08945 0.00000 0.00001 0.00002 0.00002 2.08947 A123 2.09583 -0.00000 0.00000 -0.00001 -0.00001 2.09583 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-1.50594 0.00000 -0.00034 -0.00015 -0.00049 -1.50643 D54 0.41459 0.00000 -0.00034 -0.00019 -0.00053 0.41406 D55 -1.63110 -0.00000 -0.00046 -0.00006 -0.00051 -1.63161 D56 0.51137 -0.00000 -0.00038 -0.00014 -0.00052 0.51085 D57 2.43190 0.00000 -0.00037 -0.00018 -0.00055 2.43135 D58 0.13607 -0.00000 0.00025 0.00005 0.00030 0.13636 D59 -2.74832 -0.00000 -0.00347 -0.00004 -0.00351 -2.75183 D60 -3.11339 0.00001 0.00014 0.00014 0.00028 -3.11311 D61 -1.93729 0.00000 0.00017 0.00010 0.00026 -1.93703 D62 1.46150 0.00000 -0.00356 0.00001 -0.00354 1.45796 D63 1.09643 0.00001 0.00006 0.00019 0.00025 1.09668 D64 2.23472 0.00000 0.00018 0.00016 0.00034 2.23506 D65 -0.64967 0.00000 -0.00355 0.00008 -0.00347 -0.65314 D66 -1.01475 0.00001 0.00007 0.00025 0.00032 -1.01442 D67 -0.92893 -0.00000 0.00041 0.00003 0.00044 -0.92849 D68 2.34191 -0.00000 0.00051 0.00006 0.00058 2.34248 D69 1.28125 0.00001 0.00048 0.00004 0.00052 1.28177 D70 -1.73110 0.00001 0.00058 0.00007 0.00066 -1.73044 D71 -2.79583 -0.00000 0.00044 0.00003 0.00047 -2.79536 D72 0.47500 -0.00000 0.00054 0.00007 0.00060 0.47561 D73 -0.97915 0.00000 -0.00040 -0.00004 -0.00044 -0.97959 D74 2.13250 0.00000 -0.00051 0.00002 -0.00049 2.13201 D75 3.06660 -0.00000 -0.00037 -0.00016 -0.00053 3.06607 D76 -0.10493 -0.00000 -0.00047 -0.00011 -0.00058 -0.10551 D77 0.90839 -0.00000 -0.00038 -0.00006 -0.00045 0.90794 D78 -2.26314 -0.00000 -0.00048 -0.00001 -0.00050 -2.26364 D79 1.43086 0.00000 -0.00007 -0.00012 -0.00019 1.43067 D80 -1.69821 -0.00000 -0.00001 -0.00020 -0.00022 -1.69843 D81 -1.96687 0.00000 0.00364 -0.00004 0.00360 -1.96327 D82 1.18724 -0.00000 0.00370 -0.00012 0.00357 1.19082 D83 -1.60185 -0.00001 0.00002 -0.00021 -0.00019 -1.60204 D84 1.55226 -0.00001 0.00008 -0.00030 -0.00022 1.55204 D85 3.07180 0.00000 -0.00002 0.00002 -0.00000 3.07180 D86 -0.08582 -0.00000 -0.00001 0.00002 0.00001 -0.08581 D87 0.00494 0.00000 -0.00000 0.00001 0.00001 0.00494 D88 3.13050 -0.00000 0.00000 0.00001 0.00001 3.13052 D89 -3.06799 -0.00000 0.00002 -0.00001 0.00001 -3.06797 D90 0.09296 -0.00000 0.00007 -0.00003 0.00003 0.09299 D91 0.00204 -0.00000 0.00001 0.00000 0.00001 0.00205 D92 -3.12020 -0.00000 0.00005 -0.00003 0.00003 -3.12017 D93 -0.00710 -0.00000 0.00000 -0.00001 -0.00001 -0.00711 D94 3.13249 -0.00000 -0.00002 0.00001 -0.00001 3.13248 D95 -3.13267 0.00000 -0.00000 -0.00002 -0.00002 -3.13268 D96 0.00692 -0.00000 -0.00002 0.00000 -0.00002 0.00690 D97 -0.00687 -0.00000 -0.00002 -0.00001 -0.00002 -0.00690 D98 -3.13351 -0.00000 0.00001 -0.00001 -0.00000 -3.13351 D99 3.11519 0.00000 -0.00006 0.00002 -0.00004 3.11514 D100 -0.01145 0.00000 -0.00004 0.00002 -0.00002 -0.01147 D101 0.00226 -0.00000 -0.00001 0.00000 -0.00000 0.00226 D102 3.13771 -0.00000 -0.00001 0.00000 -0.00001 3.13771 D103 -3.13732 0.00000 0.00001 -0.00001 -0.00000 -3.13733 D104 -0.00187 -0.00000 0.00001 -0.00002 -0.00001 -0.00188 D105 0.00473 0.00000 0.00001 0.00001 0.00002 0.00475 D106 -3.13072 0.00000 0.00002 0.00001 0.00002 -3.13070 D107 3.13127 0.00000 -0.00001 0.00001 0.00000 3.13127 D108 -0.00418 0.00000 -0.00001 0.00001 0.00000 -0.00417 D109 -3.06555 -0.00000 0.00001 0.00002 0.00003 -3.06553 D110 0.06550 -0.00000 0.00001 0.00001 0.00002 0.06552 D111 -0.01465 0.00000 0.00002 -0.00001 0.00001 -0.01464 D112 3.11640 0.00000 0.00002 -0.00002 0.00001 3.11640 D113 3.07223 0.00000 -0.00001 -0.00003 -0.00004 3.07219 D114 -0.04919 -0.00000 -0.00002 -0.00003 -0.00005 -0.04924 D115 0.02119 -0.00000 -0.00002 -0.00000 -0.00002 0.02117 D116 -3.10023 -0.00000 -0.00003 -0.00000 -0.00003 -3.10026 D117 0.00023 -0.00000 -0.00000 0.00001 0.00001 0.00024 D118 3.14139 -0.00000 -0.00001 0.00000 -0.00000 3.14138 D119 -3.13097 -0.00000 -0.00000 0.00002 0.00001 -3.13096 D120 0.01018 -0.00000 -0.00001 0.00001 0.00000 0.01018 D121 -0.01340 0.00000 -0.00000 0.00001 0.00001 -0.01339 D122 -3.13612 -0.00000 -0.00001 0.00000 -0.00001 -3.13614 D123 3.10811 0.00000 0.00001 0.00001 0.00003 3.10814 D124 -0.01461 0.00000 0.00000 0.00000 0.00000 -0.01460 D125 0.00778 -0.00000 -0.00002 0.00000 -0.00002 0.00776 D126 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14084 D127 -3.13337 -0.00000 -0.00001 0.00001 -0.00000 -3.13338 D128 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00030 D129 -0.00119 0.00000 0.00002 -0.00001 0.00001 -0.00119 D130 -3.13424 -0.00000 0.00000 -0.00001 -0.00001 -3.13425 D131 3.12133 0.00000 0.00003 -0.00000 0.00003 3.12136 D132 -0.01172 0.00000 0.00001 -0.00000 0.00001 -0.01171 D133 -3.04111 0.00000 0.00007 0.00005 0.00011 -3.04100 D134 0.07950 0.00000 0.00011 0.00003 0.00015 0.07965 D135 -0.02607 -0.00000 -0.00004 0.00001 -0.00003 -0.02610 D136 3.09454 0.00000 0.00001 -0.00001 0.00001 3.09455 D137 3.03785 -0.00000 -0.00005 -0.00004 -0.00009 3.03775 D138 -0.08853 -0.00000 -0.00002 -0.00005 -0.00007 -0.08860 D139 0.02573 0.00000 0.00005 -0.00001 0.00004 0.02577 D140 -3.10064 0.00000 0.00008 -0.00001 0.00007 -3.10058 D141 0.00990 -0.00000 0.00000 -0.00001 -0.00000 0.00990 D142 -3.13725 -0.00000 0.00001 0.00000 0.00001 -3.13725 D143 -3.11094 -0.00000 -0.00004 0.00001 -0.00004 -3.11097 D144 0.02509 -0.00000 -0.00004 0.00001 -0.00003 0.02507 D145 -0.00937 -0.00000 -0.00002 0.00000 -0.00002 -0.00939 D146 -3.14093 -0.00000 -0.00003 0.00000 -0.00002 -3.14095 D147 3.11696 -0.00000 -0.00006 0.00001 -0.00005 3.11691 D148 -0.01460 -0.00000 -0.00006 0.00001 -0.00005 -0.01465 D149 0.00676 0.00000 0.00002 0.00000 0.00002 0.00678 D150 3.13807 0.00000 0.00001 0.00001 0.00002 3.13809 D151 -3.12924 0.00000 0.00002 -0.00000 0.00001 -3.12923 D152 0.00207 0.00000 0.00001 0.00000 0.00001 0.00208 D153 -0.00703 -0.00000 -0.00001 0.00000 -0.00001 -0.00704 D154 -3.13834 -0.00000 -0.00000 -0.00001 -0.00001 -3.13835 D155 3.12447 -0.00000 -0.00001 -0.00000 -0.00001 3.12446 D156 -0.00684 -0.00000 0.00000 -0.00001 -0.00000 -0.00685 D157 3.10734 0.00000 -0.00009 0.00003 -0.00007 3.10728 D158 -0.05366 0.00000 -0.00009 0.00003 -0.00006 -0.05372 D159 -0.00432 0.00000 0.00001 -0.00003 -0.00002 -0.00433 D160 3.11786 0.00000 0.00001 -0.00002 -0.00001 3.11785 D161 -3.10078 -0.00000 0.00011 -0.00003 0.00008 -3.10070 D162 0.07950 -0.00000 0.00010 -0.00002 0.00008 0.07958 D163 0.01134 -0.00000 0.00001 0.00002 0.00003 0.01136 D164 -3.09157 -0.00000 -0.00000 0.00003 0.00003 -3.09154 D165 -0.00485 -0.00000 -0.00002 0.00002 -0.00000 -0.00486 D166 3.13323 0.00000 -0.00001 0.00001 0.00000 3.13323 D167 -3.12710 -0.00000 -0.00002 0.00001 -0.00001 -3.12711 D168 0.01098 0.00000 -0.00001 0.00001 -0.00000 0.01098 D169 -0.00922 -0.00000 -0.00002 -0.00000 -0.00002 -0.00923 D170 -3.13791 -0.00000 -0.00000 -0.00000 -0.00001 -3.13792 D171 3.09322 0.00000 -0.00000 -0.00002 -0.00002 3.09320 D172 -0.03548 0.00000 0.00001 -0.00002 -0.00001 -0.03549 D173 0.00704 -0.00000 0.00001 -0.00000 0.00001 0.00705 D174 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D175 -3.13103 -0.00000 0.00000 0.00001 0.00001 -3.13103 D176 0.00349 -0.00000 0.00001 -0.00001 0.00000 0.00350 D177 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 D178 -3.13453 -0.00000 -0.00000 0.00000 0.00000 -3.13453 D179 3.12861 0.00000 -0.00001 -0.00001 -0.00001 3.12859 D180 -0.00591 -0.00000 -0.00002 0.00001 -0.00001 -0.00592 D181 -3.10960 -0.00000 0.00002 -0.00003 -0.00001 -3.10961 D182 0.01699 -0.00000 0.00007 -0.00009 -0.00002 0.01697 D183 0.01940 0.00000 -0.00004 0.00005 0.00002 0.01942 D184 -3.13719 0.00000 0.00001 -0.00000 0.00001 -3.13719 D185 3.11689 0.00000 -0.00002 0.00001 -0.00001 3.11688 D186 -0.01149 0.00000 -0.00002 0.00002 -0.00001 -0.01150 D187 -0.01271 -0.00000 0.00004 -0.00007 -0.00004 -0.01274 D188 -3.14109 -0.00000 0.00003 -0.00007 -0.00003 -3.14112 D189 -0.00861 0.00000 0.00002 -0.00000 0.00001 -0.00860 D190 3.13375 -0.00000 0.00002 -0.00002 0.00001 3.13376 D191 -3.13537 0.00000 -0.00003 0.00005 0.00002 -3.13535 D192 0.00699 -0.00000 -0.00002 0.00004 0.00002 0.00701 D193 -0.00487 0.00000 -0.00001 0.00004 0.00003 -0.00484 D194 -3.13783 0.00000 -0.00000 0.00003 0.00002 -3.13780 D195 3.12360 0.00000 -0.00001 0.00004 0.00002 3.12363 D196 -0.00935 0.00000 0.00000 0.00002 0.00002 -0.00933 D197 -0.00915 -0.00000 0.00001 -0.00003 -0.00002 -0.00917 D198 3.13965 -0.00000 -0.00001 0.00000 -0.00001 3.13964 D199 3.13167 -0.00000 -0.00000 -0.00001 -0.00001 3.13165 D200 -0.00272 0.00000 -0.00002 0.00002 -0.00000 -0.00272 D201 0.01583 0.00000 -0.00001 0.00001 -0.00000 0.01583 D202 -3.13297 0.00000 0.00001 -0.00002 -0.00001 -3.13299 D203 -3.13444 0.00000 -0.00002 0.00003 0.00001 -3.13443 D204 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002272 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-2.230734D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486931 -0.199180 -1.135852 2 6 0 -0.824366 -0.402622 -2.869088 3 1 0 -0.639745 -1.474098 -2.995548 4 1 0 -1.634862 -0.143890 -3.556687 5 6 0 0.455152 0.379967 -3.204491 6 1 0 0.532947 0.454176 -4.295297 7 1 0 0.391907 1.409374 -2.830475 8 6 0 1.728381 -0.295429 -2.672417 9 1 0 2.609425 0.089877 -3.192194 10 1 0 1.686897 -1.370937 -2.869364 11 15 0 1.984401 -0.032233 -0.842457 12 46 0 0.037010 0.276350 0.493552 13 6 0 -2.233133 -1.843114 -0.848118 14 6 0 -3.464587 -2.213788 -1.403301 15 6 0 -1.493787 -2.784131 -0.116003 16 6 0 -3.952063 -3.508199 -1.222603 17 1 0 -4.047216 -1.488687 -1.962168 18 6 0 -1.980525 -4.079236 0.055272 19 1 0 -0.547942 -2.489207 0.331119 20 6 0 -3.211261 -4.441716 -0.495338 21 1 0 -4.911328 -3.786843 -1.648323 22 1 0 -1.404907 -4.798477 0.629793 23 1 0 -3.595172 -5.447438 -0.353406 24 6 0 -2.883803 0.958453 -1.339459 25 6 0 -2.829484 1.971734 -2.307306 26 6 0 -3.973891 0.912100 -0.456887 27 6 0 -3.854986 2.912032 -2.403606 28 1 0 -1.985007 2.041585 -2.985344 29 6 0 -4.999182 1.848991 -0.562534 30 1 0 -4.012999 0.159300 0.321516 31 6 0 -4.944309 2.849478 -1.534075 32 1 0 -3.800823 3.691764 -3.157284 33 1 0 -5.833148 1.803376 0.130536 34 1 0 -5.742431 3.581881 -1.608464 35 6 0 2.912558 -1.515416 -0.320687 36 6 0 2.400155 -2.784378 -0.631295 37 6 0 4.035652 -1.415691 0.509564 38 6 0 3.018962 -3.934262 -0.145794 39 1 0 1.503815 -2.880249 -1.237959 40 6 0 4.652297 -2.569163 0.993962 41 1 0 4.415784 -0.439594 0.786161 42 6 0 4.150437 -3.828595 0.665731 43 1 0 2.615369 -4.910857 -0.396408 44 1 0 5.522208 -2.480748 1.637537 45 1 0 4.631772 -4.723837 1.047458 46 6 0 3.182719 1.348052 -0.822144 47 6 0 4.410357 1.249667 -1.496177 48 6 0 2.856649 2.534607 -0.154348 49 6 0 5.295437 2.325031 -1.505572 50 1 0 4.682027 0.325526 -1.998586 51 6 0 3.742417 3.613355 -0.172900 52 1 0 1.929733 2.592262 0.404340 53 6 0 4.959183 3.510634 -0.846314 54 1 0 6.246513 2.238706 -2.022520 55 1 0 3.483577 4.528661 0.350289 56 1 0 5.649529 4.348938 -0.853815 57 6 0 -1.584557 0.580685 1.698979 58 6 0 -2.268223 -0.462161 2.331274 59 6 0 -2.034753 1.892754 1.884137 60 6 0 -3.396683 -0.200294 3.116187 61 1 0 -1.937330 -1.487803 2.207449 62 6 0 -3.155916 2.157438 2.673421 63 1 0 -1.518040 2.717509 1.401465 64 6 0 -3.847312 1.109872 3.285207 65 1 0 -3.921514 -1.023189 3.595301 66 1 0 -3.493619 3.182524 2.803401 67 1 0 -4.724483 1.313379 3.893068 68 35 0 1.527982 0.570462 2.494171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143036 0.0701043 0.0637386 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5592.9790797101 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.7571100596 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76379. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000034 -0.000007 0.000033 Ang= 0.01 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240715 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25044 LenP2D= 76379. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000007007 -0.000003366 0.000012104 2 6 0.000003273 0.000000581 -0.000002238 3 1 -0.000000176 0.000001350 -0.000000207 4 1 0.000001915 -0.000000491 -0.000002324 5 6 -0.000000162 0.000003995 -0.000001211 6 1 0.000002192 0.000002896 -0.000002876 7 1 0.000001353 0.000003564 -0.000002877 8 6 -0.000002783 -0.000003062 0.000006070 9 1 -0.000002059 0.000001290 -0.000003348 10 1 -0.000002984 0.000002835 -0.000000698 11 15 0.000007539 0.000003686 -0.000000010 12 46 -0.000000896 0.000006302 -0.000024444 13 6 -0.000004029 -0.000003866 -0.000000615 14 6 0.000005134 0.000002812 0.000004808 15 6 -0.000003289 0.000001019 -0.000001734 16 6 -0.000001032 0.000002255 0.000001804 17 1 0.000000399 0.000000190 0.000000440 18 6 -0.000001196 -0.000001639 0.000001251 19 1 -0.000001048 0.000001680 0.000001975 20 6 -0.000005851 -0.000000645 0.000002117 21 1 -0.000002234 -0.000001244 0.000001908 22 1 -0.000002778 0.000000619 0.000003271 23 1 -0.000001847 -0.000000158 0.000003446 24 6 -0.000000133 0.000005609 -0.000004616 25 6 0.000001856 -0.000002882 0.000001245 26 6 0.000001089 -0.000007720 -0.000003592 27 6 0.000002410 0.000000415 -0.000000896 28 1 0.000003742 -0.000001639 -0.000002664 29 6 0.000001549 -0.000001714 0.000001770 30 1 0.000000401 0.000000290 0.000004109 31 6 0.000000513 -0.000003781 -0.000001102 32 1 0.000002497 -0.000002112 -0.000002366 33 1 0.000001046 -0.000004346 0.000000575 34 1 0.000002817 -0.000002737 -0.000000975 35 6 0.000006430 -0.000004432 0.000006505 36 6 -0.000003852 0.000010133 -0.000001135 37 6 -0.000006555 0.000000028 -0.000006642 38 6 -0.000005165 -0.000001859 0.000001296 39 1 -0.000002995 0.000001807 -0.000000952 40 6 -0.000002269 0.000008499 -0.000001748 41 1 0.000001024 -0.000000885 0.000003108 42 6 0.000002884 0.000003250 0.000004404 43 1 -0.000002108 0.000002908 0.000001896 44 1 -0.000001598 0.000002397 0.000000631 45 1 -0.000003554 0.000002551 0.000002232 46 6 0.000008125 0.000001689 -0.000013275 47 6 -0.000005313 0.000004012 0.000001573 48 6 -0.000000942 -0.000000744 0.000002836 49 6 0.000001814 -0.000000228 0.000001261 50 1 -0.000000383 0.000004635 -0.000001561 51 6 0.000000268 0.000001755 -0.000002077 52 1 0.000003089 0.000000279 -0.000001003 53 6 0.000003995 0.000000035 -0.000005106 54 1 0.000002047 0.000003791 -0.000003694 55 1 0.000001596 0.000000037 -0.000002358 56 1 0.000002639 0.000001950 -0.000004137 57 6 0.000015820 -0.000019898 0.000018084 58 6 -0.000009814 0.000009608 -0.000000994 59 6 -0.000010533 -0.000000671 0.000007516 60 6 0.000005306 -0.000005657 -0.000006124 61 1 0.000000279 -0.000003233 0.000003698 62 6 -0.000000548 -0.000002011 -0.000004133 63 1 -0.000001530 -0.000002533 -0.000001511 64 6 0.000000424 -0.000007602 0.000006896 65 1 0.000000613 -0.000004089 0.000002924 66 1 0.000002423 -0.000004998 0.000000370 67 1 0.000001151 -0.000004771 0.000000995 68 35 -0.000002988 0.000004261 0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024444 RMS 0.000004572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021695 RMS 0.000002351 Search for a local minimum. Step number 104 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= 9.80D-08 DEPred=-2.23D-08 R=-4.39D+00 Trust test=-4.39D+00 RLast= 8.72D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 1 ITU= 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 1 ITU= 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 1 ITU= -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00004 0.00050 0.00088 0.00172 0.00372 Eigenvalues --- 0.00573 0.00706 0.00885 0.01097 0.01201 Eigenvalues --- 0.01486 0.01570 0.01631 0.01744 0.01844 Eigenvalues --- 0.01949 0.02010 0.02021 0.02030 0.02059 Eigenvalues --- 0.02073 0.02085 0.02093 0.02097 0.02103 Eigenvalues --- 0.02107 0.02119 0.02124 0.02128 0.02132 Eigenvalues --- 0.02134 0.02137 0.02140 0.02143 0.02144 Eigenvalues --- 0.02146 0.02148 0.02152 0.02153 0.02159 Eigenvalues --- 0.02165 0.02166 0.02173 0.02176 0.02185 Eigenvalues --- 0.02191 0.02201 0.02210 0.02250 0.02277 Eigenvalues --- 0.02323 0.02341 0.02447 0.02504 0.02590 Eigenvalues --- 0.02604 0.03131 0.03318 0.04005 0.04402 Eigenvalues --- 0.04629 0.04794 0.05023 0.05577 0.05939 Eigenvalues --- 0.06678 0.07424 0.08142 0.08262 0.08469 Eigenvalues --- 0.08625 0.08908 0.09319 0.09390 0.10766 Eigenvalues --- 0.11901 0.12446 0.13285 0.14485 0.14655 Eigenvalues --- 0.15153 0.15604 0.15708 0.15783 0.15897 Eigenvalues --- 0.15950 0.15979 0.15989 0.15993 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16009 Eigenvalues --- 0.16022 0.16025 0.16040 0.16076 0.16102 Eigenvalues --- 0.16152 0.16184 0.16352 0.16415 0.16430 Eigenvalues --- 0.16571 0.17476 0.17773 0.18900 0.20306 Eigenvalues --- 0.21119 0.21804 0.21942 0.21957 0.22001 Eigenvalues --- 0.22018 0.22035 0.22059 0.22064 0.22113 Eigenvalues --- 0.22170 0.22393 0.22923 0.22987 0.23125 Eigenvalues --- 0.23601 0.23683 0.23952 0.24443 0.25099 Eigenvalues --- 0.25384 0.25712 0.27075 0.28049 0.28983 Eigenvalues --- 0.29709 0.33808 0.34044 0.34208 0.34251 Eigenvalues --- 0.34411 0.34587 0.34797 0.35003 0.35044 Eigenvalues --- 0.35070 0.35096 0.35125 0.35165 0.35187 Eigenvalues --- 0.35243 0.35266 0.35268 0.35276 0.35284 Eigenvalues --- 0.35351 0.35454 0.35474 0.35486 0.35519 Eigenvalues --- 0.35531 0.35878 0.35959 0.36027 0.36323 Eigenvalues --- 0.36484 0.36745 0.40021 0.41214 0.41677 Eigenvalues --- 0.41847 0.41874 0.42028 0.42105 0.42194 Eigenvalues --- 0.42415 0.42721 0.42834 0.44121 0.44911 Eigenvalues --- 0.45201 0.45320 0.45445 0.45599 0.45761 Eigenvalues --- 0.45817 0.45856 0.46085 0.46199 0.46283 Eigenvalues --- 0.46380 0.46409 0.46502 0.46705 0.46791 Eigenvalues --- 0.46920 0.47265 0.52050 Eigenvalue 1 is 4.00D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.45750 0.45736 -0.43976 -0.43480 -0.43351 D56 D53 D57 D54 D64 1 -0.02605 -0.02600 -0.02488 -0.02482 0.02468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.53999532D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11663 0.22609 -0.34272 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049716 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52751 -0.00000 -0.00001 -0.00001 -0.00002 3.52749 R2 4.31068 0.00000 -0.00001 0.00001 -0.00000 4.31068 R3 3.45470 -0.00000 0.00000 -0.00000 -0.00000 3.45470 R4 3.44989 0.00000 -0.00002 0.00002 -0.00001 3.44988 R5 2.06848 0.00000 -0.00001 0.00000 -0.00001 2.06848 R6 2.06719 -0.00000 0.00000 -0.00000 0.00000 2.06719 R7 2.90435 0.00000 0.00001 0.00000 0.00002 2.90436 R8 2.07131 -0.00000 -0.00000 0.00000 -0.00000 2.07131 R9 2.07317 0.00000 -0.00000 0.00000 -0.00000 2.07316 R10 2.90328 0.00001 -0.00001 0.00000 -0.00001 2.90327 R11 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R12 2.06770 -0.00000 -0.00000 -0.00000 -0.00001 2.06769 R13 3.52705 0.00000 0.00003 0.00001 0.00005 3.52709 R14 4.50075 -0.00000 -0.00003 -0.00001 -0.00004 4.50071 R15 3.45026 0.00000 0.00003 0.00001 0.00003 3.45030 R16 3.45441 -0.00000 0.00000 0.00000 0.00000 3.45441 R17 3.86131 -0.00001 0.00005 -0.00003 0.00002 3.86133 R18 4.74768 -0.00000 0.00001 0.00001 0.00001 4.74769 R19 2.64704 0.00001 -0.00003 0.00002 -0.00001 2.64702 R20 2.65110 -0.00000 0.00002 -0.00001 0.00001 2.65112 R21 2.63601 -0.00000 0.00002 -0.00000 0.00001 2.63602 R22 2.05064 0.00000 -0.00001 0.00000 -0.00000 2.05064 R23 2.63449 -0.00000 -0.00002 0.00000 -0.00001 2.63448 R24 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R25 2.63829 0.00000 -0.00002 0.00001 -0.00001 2.63828 R26 2.05196 -0.00000 0.00000 -0.00000 -0.00000 2.05196 R27 2.63837 -0.00000 0.00002 -0.00001 0.00001 2.63838 R28 2.05165 -0.00000 0.00000 -0.00000 -0.00000 2.05165 R29 2.05190 0.00000 -0.00000 0.00000 0.00000 2.05191 R30 2.64994 -0.00000 0.00001 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-0.00000 -3.13725 D143 -3.11097 -0.00000 -0.00003 0.00000 -0.00003 -3.11100 D144 0.02507 0.00000 -0.00003 0.00001 -0.00001 0.02505 D145 -0.00939 -0.00000 -0.00002 -0.00001 -0.00002 -0.00942 D146 -3.14095 -0.00000 -0.00002 0.00000 -0.00002 -3.14097 D147 3.11691 -0.00000 -0.00005 0.00002 -0.00003 3.11688 D148 -0.01465 0.00000 -0.00005 0.00002 -0.00003 -0.01467 D149 0.00678 0.00000 0.00002 -0.00000 0.00002 0.00680 D150 3.13809 0.00000 0.00001 0.00001 0.00002 3.13811 D151 -3.12923 -0.00000 0.00001 -0.00001 0.00000 -3.12923 D152 0.00208 0.00000 0.00001 0.00000 0.00001 0.00208 D153 -0.00704 0.00000 -0.00001 0.00001 0.00000 -0.00704 D154 -3.13835 0.00000 -0.00000 0.00000 -0.00000 -3.13835 D155 3.12446 -0.00000 -0.00001 0.00001 -0.00000 3.12445 D156 -0.00685 -0.00000 0.00000 -0.00001 -0.00000 -0.00685 D157 3.10728 0.00000 -0.00007 0.00004 -0.00003 3.10724 D158 -0.05372 0.00000 -0.00007 0.00004 -0.00003 -0.05376 D159 -0.00433 0.00000 0.00000 0.00000 0.00001 -0.00433 D160 3.11785 0.00000 0.00000 0.00000 0.00001 3.11786 D161 -3.10070 -0.00000 0.00008 -0.00004 0.00004 -3.10066 D162 0.07958 -0.00000 0.00008 -0.00003 0.00005 0.07963 D163 0.01136 -0.00000 0.00001 -0.00001 0.00000 0.01136 D164 -3.09154 -0.00000 0.00000 0.00001 0.00001 -3.09153 D165 -0.00486 -0.00000 -0.00001 0.00001 -0.00001 -0.00487 D166 3.13323 0.00000 -0.00001 0.00001 -0.00000 3.13323 D167 -3.12711 -0.00000 -0.00001 0.00000 -0.00001 -3.12712 D168 0.01098 -0.00000 -0.00001 0.00001 -0.00000 0.01098 D169 -0.00923 0.00000 -0.00001 0.00000 -0.00001 -0.00924 D170 -3.13792 0.00000 -0.00000 0.00001 0.00000 -3.13791 D171 3.09320 0.00000 -0.00000 -0.00001 -0.00002 3.09318 D172 -0.03549 0.00000 0.00000 -0.00001 -0.00000 -0.03549 D173 0.00705 -0.00000 0.00001 -0.00001 0.00000 0.00706 D174 3.14158 0.00000 0.00001 -0.00001 0.00001 3.14158 D175 -3.13103 -0.00000 0.00001 -0.00001 -0.00001 -3.13103 D176 0.00350 -0.00000 0.00001 -0.00001 0.00000 0.00350 D177 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D178 -3.13453 -0.00000 -0.00000 0.00000 0.00000 -3.13452 D179 3.12859 0.00000 -0.00001 0.00000 -0.00001 3.12859 D180 -0.00592 -0.00000 -0.00001 -0.00000 -0.00001 -0.00593 D181 -3.10961 -0.00000 0.00002 -0.00006 -0.00004 -3.10965 D182 0.01697 -0.00000 0.00005 -0.00011 -0.00006 0.01692 D183 0.01942 0.00000 -0.00002 0.00003 0.00001 0.01943 D184 -3.13719 0.00000 0.00001 -0.00002 -0.00001 -3.13719 D185 3.11688 0.00000 -0.00002 0.00005 0.00003 3.11691 D186 -0.01150 0.00000 -0.00002 0.00002 -0.00000 -0.01150 D187 -0.01274 -0.00000 0.00002 -0.00004 -0.00002 -0.01277 D188 -3.14112 -0.00000 0.00002 -0.00007 -0.00005 -3.14117 D189 -0.00860 -0.00000 0.00001 0.00000 0.00001 -0.00859 D190 3.13376 -0.00000 0.00002 -0.00002 -0.00000 3.13376 D191 -3.13535 0.00000 -0.00002 0.00005 0.00003 -3.13532 D192 0.00701 -0.00000 -0.00001 0.00002 0.00001 0.00702 D193 -0.00484 -0.00000 -0.00001 0.00002 0.00001 -0.00483 D194 -3.13780 -0.00000 0.00000 0.00000 0.00001 -3.13780 D195 3.12363 0.00000 -0.00001 0.00005 0.00004 3.12367 D196 -0.00933 0.00000 0.00000 0.00004 0.00004 -0.00930 D197 -0.00917 -0.00000 0.00000 -0.00002 -0.00002 -0.00919 D198 3.13964 0.00000 -0.00001 0.00000 -0.00001 3.13963 D199 3.13165 -0.00000 -0.00001 0.00000 -0.00000 3.13165 D200 -0.00272 0.00000 -0.00002 0.00002 0.00001 -0.00271 D201 0.01583 0.00000 -0.00001 0.00001 0.00001 0.01583 D202 -3.13299 0.00000 0.00001 -0.00001 -0.00000 -3.13299 D203 -3.13443 0.00000 -0.00001 0.00003 0.00001 -3.13442 D204 -0.00006 0.00000 -0.00000 0.00001 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002357 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.230754D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486949 -0.199210 -1.135804 2 6 0 -0.824366 -0.402959 -2.868986 3 1 0 -0.639527 -1.474429 -2.995149 4 1 0 -1.634919 -0.144585 -3.556652 5 6 0 0.454987 0.379837 -3.204574 6 1 0 0.532667 0.454008 -4.295389 7 1 0 0.391596 1.409252 -2.830607 8 6 0 1.728368 -0.295312 -2.672563 9 1 0 2.609339 0.090281 -3.192252 10 1 0 1.687171 -1.370800 -2.869659 11 15 0 1.984323 -0.032229 -0.842553 12 46 0 0.037021 0.276571 0.493495 13 6 0 -2.233138 -1.843103 -0.847803 14 6 0 -3.464765 -2.213770 -1.402589 15 6 0 -1.493588 -2.784104 -0.115861 16 6 0 -3.952223 -3.508165 -1.221668 17 1 0 -4.047559 -1.488692 -1.961312 18 6 0 -1.980306 -4.079181 0.055629 19 1 0 -0.547608 -2.489173 0.330970 20 6 0 -3.211228 -4.441659 -0.494583 21 1 0 -4.911632 -3.786792 -1.647074 22 1 0 -1.404536 -4.798412 0.630011 23 1 0 -3.595120 -5.447361 -0.352463 24 6 0 -2.883794 0.958413 -1.339619 25 6 0 -2.829528 1.971395 -2.307785 26 6 0 -3.973807 0.912370 -0.456934 27 6 0 -3.854993 2.911712 -2.404272 28 1 0 -1.985114 2.040996 -2.985923 29 6 0 -4.999061 1.849282 -0.562768 30 1 0 -4.012896 0.159785 0.321672 31 6 0 -4.944231 2.849476 -1.534610 32 1 0 -3.800869 3.691214 -3.158191 33 1 0 -5.832971 1.803904 0.130387 34 1 0 -5.742327 3.581892 -1.609148 35 6 0 2.912140 -1.515632 -0.320743 36 6 0 2.399829 -2.784506 -0.631853 37 6 0 4.034812 -1.416119 0.510111 38 6 0 3.018328 -3.934515 -0.146250 39 1 0 1.503807 -2.880212 -1.239003 40 6 0 4.651160 -2.569714 0.994590 41 1 0 4.414832 -0.440091 0.787105 42 6 0 4.149401 -3.829058 0.665860 43 1 0 2.614818 -4.911045 -0.397251 44 1 0 5.520752 -2.481466 1.638617 45 1 0 4.630501 -4.724401 1.047648 46 6 0 3.182970 1.347771 -0.822133 47 6 0 4.410770 1.248954 -1.495800 48 6 0 2.856987 2.534546 -0.154679 49 6 0 5.296112 2.324107 -1.505174 50 1 0 4.682359 0.324644 -1.997941 51 6 0 3.743013 3.613078 -0.173220 52 1 0 1.929935 2.592547 0.403749 53 6 0 4.959949 3.509926 -0.846267 54 1 0 6.247310 2.237442 -2.021838 55 1 0 3.484253 4.528561 0.349700 56 1 0 5.650487 4.348072 -0.853749 57 6 0 -1.584545 0.580786 1.698971 58 6 0 -2.268288 -0.462013 2.331239 59 6 0 -2.034582 1.892902 1.884193 60 6 0 -3.396702 -0.200047 3.116199 61 1 0 -1.937513 -1.487686 2.207353 62 6 0 -3.155700 2.157680 2.673505 63 1 0 -1.517747 2.717602 1.401561 64 6 0 -3.847191 1.110158 3.285266 65 1 0 -3.921614 -1.022899 3.595300 66 1 0 -3.493298 3.182793 2.803543 67 1 0 -4.724326 1.313734 3.893155 68 35 0 1.528155 0.571012 2.493954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143042 0.0701057 0.0637395 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.0067165021 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.7847447266 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000048 0.000000 0.000035 Ang= 0.01 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240700 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0200 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000005162 -0.000005367 0.000012885 2 6 0.000001490 0.000002112 -0.000005206 3 1 -0.000000984 0.000002410 0.000002669 4 1 0.000002300 -0.000000927 -0.000002549 5 6 0.000002537 0.000002430 0.000000209 6 1 0.000001029 0.000002033 -0.000001344 7 1 0.000000799 0.000002998 -0.000003157 8 6 -0.000005291 -0.000001789 0.000001430 9 1 -0.000001085 0.000003192 -0.000003967 10 1 -0.000000299 0.000002165 -0.000000649 11 15 -0.000003448 0.000003247 0.000003647 12 46 0.000005780 -0.000002312 -0.000014348 13 6 -0.000006207 -0.000004796 -0.000001284 14 6 0.000008313 -0.000000111 0.000007241 15 6 -0.000002562 0.000004994 -0.000003173 16 6 -0.000000593 0.000006784 -0.000000144 17 1 -0.000000642 0.000000595 0.000000356 18 6 0.000002363 -0.000003200 0.000003798 19 1 -0.000001006 0.000000932 0.000001812 20 6 -0.000009770 -0.000003641 0.000000904 21 1 -0.000002174 -0.000001967 0.000002463 22 1 -0.000003274 0.000000824 0.000002827 23 1 -0.000001467 0.000000498 0.000003816 24 6 0.000000072 0.000006892 -0.000004686 25 6 0.000001387 -0.000004394 0.000000227 26 6 0.000000834 -0.000004995 -0.000003603 27 6 0.000003017 0.000000018 -0.000001920 28 1 0.000003895 -0.000000497 -0.000002598 29 6 0.000001954 -0.000002797 0.000001862 30 1 0.000000106 -0.000001928 0.000002918 31 6 0.000000787 -0.000002768 -0.000000287 32 1 0.000002410 -0.000002128 -0.000002070 33 1 0.000000967 -0.000004226 0.000000529 34 1 0.000002598 -0.000003117 -0.000001286 35 6 0.000011495 0.000000174 0.000002016 36 6 -0.000005648 0.000010739 -0.000002165 37 6 -0.000007977 -0.000000452 -0.000005353 38 6 -0.000006559 -0.000003099 0.000001208 39 1 -0.000001704 0.000000320 -0.000000212 40 6 -0.000001627 0.000009762 -0.000002006 41 1 0.000000957 -0.000000773 0.000002802 42 6 0.000003755 0.000002034 0.000005582 43 1 -0.000001728 0.000003729 0.000002083 44 1 -0.000001653 0.000002347 0.000000538 45 1 -0.000003655 0.000002924 0.000001648 46 6 0.000010064 0.000002723 -0.000014298 47 6 -0.000008166 0.000005080 0.000001312 48 6 -0.000000694 -0.000002192 0.000005333 49 6 0.000003782 -0.000001454 0.000003518 50 1 0.000000197 0.000003766 -0.000000718 51 6 -0.000003550 0.000003286 -0.000002626 52 1 0.000003039 -0.000000481 0.000000831 53 6 0.000006006 0.000001278 -0.000007801 54 1 0.000001481 0.000003926 -0.000004044 55 1 0.000002427 -0.000000212 -0.000002373 56 1 0.000002223 0.000001529 -0.000003803 57 6 0.000004066 -0.000008486 0.000012247 58 6 -0.000006959 0.000006416 -0.000001098 59 6 -0.000006934 -0.000002337 0.000006114 60 6 0.000004187 -0.000005925 -0.000002993 61 1 0.000000213 -0.000003895 0.000003289 62 6 0.000000679 -0.000002395 -0.000003370 63 1 0.000000482 -0.000001707 -0.000003211 64 6 0.000000859 -0.000006661 0.000005290 65 1 -0.000000273 -0.000003962 0.000003324 66 1 0.000001744 -0.000004625 0.000000453 67 1 0.000000901 -0.000004802 0.000001180 68 35 -0.000000102 0.000002260 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014348 RMS 0.000004098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008919 RMS 0.000001795 Search for a local minimum. Step number 105 out of a maximum of 408 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= 1.48D-07 DEPred=-1.23D-08 R=-1.20D+01 Trust test=-1.20D+01 RLast= 7.09D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 1 1 0 1 -1 -1 1 -1 1 1 ITU= 1 1 1 1 -1 -1 1 1 1 -1 -1 1 -1 1 -1 -1 1 1 1 1 ITU= 1 1 -1 1 0 0 -1 1 -1 -1 0 1 0 0 0 0 -1 0 0 0 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 1 1 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 -1 1 1 1 1 0 1 1 1 1 1 1 Eigenvalues --- 0.00004 0.00048 0.00084 0.00178 0.00364 Eigenvalues --- 0.00565 0.00702 0.00886 0.01113 0.01161 Eigenvalues --- 0.01485 0.01563 0.01627 0.01737 0.01788 Eigenvalues --- 0.01947 0.02004 0.02021 0.02027 0.02044 Eigenvalues --- 0.02074 0.02083 0.02087 0.02098 0.02102 Eigenvalues --- 0.02107 0.02120 0.02123 0.02127 0.02131 Eigenvalues --- 0.02134 0.02137 0.02140 0.02143 0.02144 Eigenvalues --- 0.02145 0.02149 0.02152 0.02153 0.02159 Eigenvalues --- 0.02164 0.02166 0.02170 0.02177 0.02186 Eigenvalues --- 0.02191 0.02205 0.02209 0.02250 0.02273 Eigenvalues --- 0.02323 0.02336 0.02413 0.02460 0.02557 Eigenvalues --- 0.02617 0.03130 0.03332 0.04004 0.04400 Eigenvalues --- 0.04626 0.04761 0.04905 0.05541 0.05903 Eigenvalues --- 0.06721 0.07422 0.08146 0.08291 0.08536 Eigenvalues --- 0.08669 0.08930 0.09267 0.09348 0.10802 Eigenvalues --- 0.11952 0.12403 0.13293 0.14521 0.14818 Eigenvalues --- 0.14978 0.15611 0.15702 0.15785 0.15901 Eigenvalues --- 0.15958 0.15979 0.15989 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16022 0.16025 0.16040 0.16075 0.16102 Eigenvalues --- 0.16150 0.16186 0.16361 0.16389 0.16524 Eigenvalues --- 0.16577 0.17337 0.17808 0.18760 0.20249 Eigenvalues --- 0.21159 0.21818 0.21939 0.21956 0.21997 Eigenvalues --- 0.22019 0.22036 0.22062 0.22064 0.22111 Eigenvalues --- 0.22129 0.22330 0.22938 0.22994 0.23131 Eigenvalues --- 0.23604 0.23706 0.23799 0.24444 0.25089 Eigenvalues --- 0.25354 0.25801 0.26965 0.27978 0.29059 Eigenvalues --- 0.29700 0.33803 0.34041 0.34207 0.34251 Eigenvalues --- 0.34400 0.34577 0.34798 0.35000 0.35044 Eigenvalues --- 0.35069 0.35096 0.35124 0.35159 0.35187 Eigenvalues --- 0.35243 0.35266 0.35267 0.35274 0.35283 Eigenvalues --- 0.35309 0.35448 0.35471 0.35479 0.35507 Eigenvalues --- 0.35529 0.35857 0.35960 0.36031 0.36318 Eigenvalues --- 0.36490 0.36679 0.39642 0.41212 0.41580 Eigenvalues --- 0.41771 0.41855 0.42001 0.42089 0.42183 Eigenvalues --- 0.42384 0.42696 0.42845 0.44129 0.44782 Eigenvalues --- 0.45226 0.45385 0.45450 0.45593 0.45763 Eigenvalues --- 0.45798 0.45857 0.46069 0.46207 0.46255 Eigenvalues --- 0.46382 0.46409 0.46458 0.46700 0.46733 Eigenvalues --- 0.46931 0.47280 0.51608 Eigenvalue 1 is 3.95D-05 Eigenvector: D82 D81 D59 D62 D65 1 0.45594 0.45567 -0.44097 -0.43630 -0.43445 D56 D53 D57 D54 D50 1 -0.02544 -0.02540 -0.02486 -0.02482 -0.02422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.24499873D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46751 0.00000 0.00000 0.53249 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024457 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52749 -0.00000 0.00004 -0.00005 -0.00001 3.52748 R2 4.31068 0.00000 0.00002 0.00002 0.00004 4.31071 R3 3.45470 -0.00000 -0.00000 -0.00001 -0.00001 3.45468 R4 3.44988 0.00001 0.00004 -0.00000 0.00004 3.44992 R5 2.06848 0.00000 0.00002 -0.00001 0.00001 2.06848 R6 2.06719 -0.00000 -0.00000 0.00000 -0.00000 2.06719 R7 2.90436 0.00000 -0.00004 0.00004 0.00000 2.90436 R8 2.07131 0.00000 0.00000 -0.00000 0.00000 2.07131 R9 2.07316 0.00000 0.00001 -0.00000 0.00000 2.07317 R10 2.90327 0.00001 0.00003 -0.00002 0.00001 2.90329 R11 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 R12 2.06769 0.00000 0.00001 -0.00002 -0.00000 2.06769 R13 3.52709 -0.00000 -0.00010 0.00010 0.00000 3.52709 R14 4.50071 0.00000 0.00010 -0.00008 0.00002 4.50073 R15 3.45030 -0.00000 -0.00007 0.00007 -0.00001 3.45029 R16 3.45441 -0.00000 -0.00001 -0.00000 -0.00001 3.45441 R17 3.86133 -0.00001 -0.00010 0.00005 -0.00004 3.86129 R18 4.74769 -0.00000 -0.00003 0.00001 -0.00002 4.74768 R19 2.64702 0.00001 0.00006 -0.00004 0.00002 2.64705 R20 2.65112 -0.00000 -0.00005 0.00003 -0.00002 2.65110 R21 2.63602 -0.00000 -0.00004 0.00003 -0.00001 2.63600 R22 2.05064 0.00000 0.00001 -0.00001 0.00000 2.05065 R23 2.63448 0.00000 0.00004 -0.00003 0.00001 2.63449 R24 2.05409 -0.00000 -0.00000 0.00000 -0.00000 2.05409 R25 2.63828 0.00001 0.00005 -0.00003 0.00002 2.63829 R26 2.05196 -0.00000 0.00000 -0.00000 -0.00000 2.05196 R27 2.63838 -0.00000 -0.00005 0.00003 -0.00001 2.63837 R28 2.05165 0.00000 -0.00000 0.00000 -0.00000 2.05165 R29 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 R30 2.64995 -0.00000 -0.00001 0.00001 -0.00001 2.64994 R31 2.65194 0.00000 -0.00001 0.00001 0.00000 2.65194 R32 2.63553 0.00000 0.00001 -0.00000 0.00000 2.63554 R33 2.05081 -0.00000 0.00001 -0.00001 -0.00000 2.05081 R34 2.63219 -0.00000 -0.00001 0.00000 -0.00000 2.63218 R35 2.04766 -0.00000 0.00001 -0.00001 -0.00001 2.04766 R36 2.63657 -0.00000 -0.00000 -0.00000 -0.00000 2.63657 R37 2.05185 -0.00000 -0.00000 0.00000 -0.00000 2.05185 R38 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R39 2.05096 0.00000 -0.00000 0.00000 0.00000 2.05096 R40 2.05185 0.00000 0.00000 0.00000 0.00000 2.05185 R41 2.65188 -0.00000 -0.00002 -0.00001 -0.00002 2.65186 R42 2.64603 0.00000 0.00000 0.00002 0.00002 2.64606 R43 2.63268 0.00000 0.00001 0.00001 0.00002 2.63269 R44 2.05333 -0.00000 0.00002 -0.00002 -0.00000 2.05333 R45 2.63574 -0.00000 -0.00001 -0.00001 -0.00002 2.63572 R46 2.04734 -0.00000 -0.00001 0.00000 -0.00001 2.04733 R47 2.63884 -0.00000 -0.00001 -0.00000 -0.00002 2.63882 R48 2.05227 0.00000 -0.00000 0.00000 0.00000 2.05228 R49 2.63600 0.00000 0.00001 0.00000 0.00002 2.63601 R50 2.05168 0.00000 0.00000 -0.00000 0.00000 2.05168 R51 2.05177 0.00000 -0.00000 0.00000 0.00000 2.05178 R52 2.65309 0.00001 0.00005 -0.00003 0.00003 2.65311 R53 2.64575 -0.00001 -0.00005 0.00002 -0.00003 2.64572 R54 2.63200 -0.00000 -0.00003 0.00002 -0.00001 2.63198 R55 2.05299 0.00000 0.00001 -0.00000 0.00000 2.05299 R56 2.63792 0.00000 0.00003 -0.00002 0.00001 2.63793 R57 2.04809 0.00000 -0.00000 0.00001 0.00000 2.04809 R58 2.64111 0.00000 0.00004 -0.00002 0.00001 2.64113 R59 2.05210 -0.00000 0.00000 -0.00000 -0.00000 2.05210 R60 2.63518 -0.00000 -0.00003 0.00002 -0.00001 2.63517 R61 2.05147 -0.00000 -0.00000 0.00000 -0.00000 2.05147 R62 2.05224 0.00000 -0.00000 0.00000 0.00000 2.05224 R63 2.64204 -0.00000 0.00002 -0.00004 -0.00001 2.64202 R64 2.64460 -0.00000 -0.00000 0.00000 0.00000 2.64460 R65 2.64434 0.00000 -0.00001 0.00003 0.00002 2.64435 R66 2.04995 0.00000 0.00001 -0.00000 0.00001 2.04996 R67 2.63888 0.00000 0.00002 -0.00001 0.00000 2.63888 R68 2.05293 0.00000 0.00001 -0.00000 0.00000 2.05293 R69 2.63761 -0.00000 -0.00000 -0.00001 -0.00001 2.63760 R70 2.05464 0.00000 -0.00000 0.00000 0.00000 2.05464 R71 2.63867 0.00000 -0.00000 0.00001 0.00001 2.63868 R72 2.05428 -0.00000 -0.00000 0.00000 -0.00000 2.05428 R73 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 A1 2.03623 0.00000 0.00017 -0.00010 0.00007 2.03629 A2 1.76502 0.00000 0.00009 -0.00005 0.00004 1.76506 A3 1.81022 -0.00000 -0.00002 -0.00000 -0.00002 1.81020 A4 1.92593 -0.00000 -0.00005 0.00006 0.00000 1.92594 A5 2.04728 -0.00000 -0.00011 0.00004 -0.00008 2.04721 A6 1.84988 -0.00000 -0.00005 0.00005 -0.00000 1.84988 A7 1.84814 0.00000 0.00008 -0.00005 0.00004 1.84818 A8 1.87013 -0.00000 -0.00008 0.00004 -0.00005 1.87009 A9 2.02931 0.00000 0.00009 -0.00006 0.00003 2.02933 A10 1.85863 -0.00000 -0.00001 -0.00000 -0.00001 1.85862 A11 1.91010 -0.00000 -0.00006 0.00005 -0.00001 1.91009 A12 1.93824 0.00000 -0.00002 0.00002 -0.00000 1.93824 A13 1.88679 0.00000 -0.00006 0.00005 -0.00001 1.88677 A14 1.93412 0.00000 0.00000 -0.00000 0.00000 1.93413 A15 1.97197 -0.00000 0.00007 -0.00005 0.00002 1.97199 A16 1.85442 -0.00000 0.00002 -0.00002 -0.00000 1.85442 A17 1.89190 0.00000 -0.00003 0.00003 -0.00000 1.89190 A18 1.92006 0.00000 -0.00000 -0.00000 -0.00000 1.92005 A19 1.92660 0.00000 -0.00003 0.00003 -0.00001 1.92659 A20 1.91597 0.00000 -0.00001 0.00001 0.00000 1.91597 A21 1.97278 -0.00000 -0.00001 0.00001 -0.00000 1.97277 A22 1.86652 0.00000 0.00004 -0.00002 0.00002 1.86654 A23 1.88168 -0.00000 0.00008 -0.00012 -0.00004 1.88164 A24 1.89687 0.00000 -0.00007 0.00009 0.00003 1.89689 A25 2.04448 0.00000 -0.00011 0.00018 0.00007 2.04455 A26 1.80841 0.00000 -0.00005 0.00007 0.00003 1.80843 A27 1.77959 -0.00000 0.00005 -0.00006 -0.00001 1.77958 A28 1.93960 -0.00000 0.00005 -0.00019 -0.00014 1.93947 A29 2.01748 0.00000 0.00003 0.00003 0.00006 2.01754 A30 1.85141 0.00000 0.00002 -0.00003 -0.00001 1.85139 A31 1.68959 -0.00000 -0.00002 -0.00006 -0.00008 1.68952 A32 1.49297 0.00000 0.00003 -0.00002 0.00002 1.49298 A33 2.99783 0.00000 0.00005 0.00012 0.00017 2.99800 A34 3.09931 0.00000 -0.00010 0.00014 0.00004 3.09936 A35 1.54739 0.00000 0.00008 -0.00003 0.00005 1.54744 A36 1.55461 0.00000 -0.00006 0.00007 0.00001 1.55462 A37 2.13464 0.00000 -0.00006 0.00006 -0.00000 2.13464 A38 2.06028 -0.00001 0.00005 -0.00006 -0.00001 2.06027 A39 2.08593 0.00000 0.00001 0.00001 0.00002 2.08595 A40 2.09606 -0.00000 -0.00002 0.00000 -0.00002 2.09604 A41 2.09362 0.00000 -0.00002 0.00002 -0.00000 2.09362 A42 2.09339 0.00000 0.00004 -0.00002 0.00002 2.09341 A43 2.09814 -0.00000 0.00001 -0.00001 -0.00000 2.09814 A44 2.08432 -0.00000 -0.00000 -0.00001 -0.00001 2.08432 A45 2.10056 0.00000 -0.00000 0.00001 0.00001 2.10057 A46 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A47 2.08984 0.00000 0.00004 -0.00002 0.00001 2.08986 A48 2.09603 -0.00000 -0.00004 0.00002 -0.00002 2.09601 A49 2.09498 -0.00000 -0.00001 0.00001 -0.00001 2.09497 A50 2.08902 -0.00000 -0.00002 0.00001 -0.00000 2.08902 A51 2.09909 0.00000 0.00003 -0.00002 0.00001 2.09910 A52 2.09391 0.00000 0.00002 -0.00000 0.00001 2.09392 A53 2.09418 -0.00000 -0.00004 0.00002 -0.00002 2.09416 A54 2.09508 0.00000 0.00003 -0.00002 0.00001 2.09509 A55 2.10080 0.00001 0.00004 -0.00002 0.00002 2.10082 A56 2.09819 -0.00001 -0.00005 0.00003 -0.00002 2.09817 A57 2.08062 -0.00000 0.00001 -0.00001 -0.00000 2.08062 A58 2.10175 0.00000 -0.00001 0.00001 0.00000 2.10175 A59 2.10350 0.00000 0.00002 -0.00002 0.00001 2.10351 A60 2.07789 -0.00000 -0.00001 0.00000 -0.00001 2.07788 A61 2.09654 -0.00000 0.00001 -0.00001 0.00000 2.09654 A62 2.09759 -0.00000 -0.00002 0.00001 -0.00001 2.09758 A63 2.08888 0.00000 0.00002 -0.00001 0.00001 2.08889 A64 2.09535 -0.00000 0.00000 -0.00000 -0.00000 2.09535 A65 2.08911 0.00000 -0.00000 0.00000 0.00000 2.08911 A66 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A67 2.10138 0.00000 -0.00001 0.00001 0.00000 2.10138 A68 2.08163 -0.00000 0.00001 -0.00001 -0.00000 2.08163 A69 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A70 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A71 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A72 2.09709 0.00000 -0.00000 0.00001 0.00000 2.09709 A73 2.07801 0.00000 -0.00009 0.00015 0.00006 2.07807 A74 2.11680 0.00000 0.00013 -0.00018 -0.00005 2.11675 A75 2.08119 -0.00000 -0.00001 0.00001 -0.00001 2.08118 A76 2.10254 0.00000 0.00002 -0.00001 0.00001 2.10255 A77 2.09968 0.00000 0.00002 -0.00001 0.00001 2.09969 A78 2.08078 -0.00000 -0.00004 0.00001 -0.00002 2.08075 A79 2.09629 -0.00000 0.00000 -0.00001 -0.00000 2.09628 A80 2.09090 0.00000 0.00002 -0.00002 0.00000 2.09090 A81 2.09590 -0.00000 -0.00002 0.00003 0.00000 2.09590 A82 2.09436 -0.00000 -0.00000 -0.00000 -0.00000 2.09436 A83 2.09064 -0.00000 -0.00003 0.00002 -0.00001 2.09062 A84 2.09817 0.00000 0.00003 -0.00001 0.00002 2.09819 A85 2.10121 0.00000 0.00001 -0.00000 0.00001 2.10122 A86 2.08605 -0.00000 -0.00000 0.00000 0.00000 2.08605 A87 2.09588 -0.00000 -0.00001 0.00000 -0.00001 2.09587 A88 2.09046 -0.00000 -0.00001 0.00001 -0.00000 2.09046 A89 2.09570 0.00000 0.00002 -0.00001 0.00001 2.09571 A90 2.09697 -0.00000 -0.00001 0.00000 -0.00001 2.09697 A91 2.11174 -0.00000 -0.00003 0.00001 -0.00002 2.11172 A92 2.08583 -0.00000 0.00003 -0.00002 0.00001 2.08585 A93 2.08522 0.00000 0.00000 0.00001 0.00001 2.08523 A94 2.09995 -0.00000 -0.00001 -0.00000 -0.00001 2.09993 A95 2.09473 0.00000 0.00001 -0.00001 0.00001 2.09474 A96 2.08834 0.00000 -0.00000 0.00001 0.00001 2.08835 A97 2.09532 0.00000 0.00001 -0.00001 0.00000 2.09533 A98 2.08306 -0.00000 -0.00004 0.00003 -0.00002 2.08305 A99 2.10414 0.00000 0.00003 -0.00001 0.00002 2.10416 A100 2.09312 -0.00000 0.00000 -0.00000 0.00000 2.09312 A101 2.09254 0.00000 0.00002 -0.00001 0.00001 2.09255 A102 2.09752 -0.00000 -0.00003 0.00002 -0.00001 2.09751 A103 2.09806 -0.00000 -0.00001 0.00000 -0.00001 2.09805 A104 2.08733 0.00000 -0.00001 0.00001 0.00000 2.08733 A105 2.09772 0.00000 0.00002 -0.00002 0.00000 2.09773 A106 2.09464 0.00000 0.00000 0.00000 0.00001 2.09464 A107 2.09282 -0.00000 -0.00001 0.00001 -0.00000 2.09281 A108 2.09571 -0.00000 0.00001 -0.00001 -0.00000 2.09570 A109 2.14582 0.00001 -0.00014 0.00022 0.00008 2.14590 A110 2.06335 -0.00001 0.00017 -0.00025 -0.00008 2.06327 A111 2.07395 0.00000 -0.00003 0.00003 -0.00000 2.07395 A112 2.10415 0.00000 0.00004 -0.00003 0.00001 2.10416 A113 2.09954 0.00000 -0.00000 0.00001 0.00001 2.09955 A114 2.07940 -0.00000 -0.00004 0.00001 -0.00002 2.07938 A115 2.10687 -0.00000 -0.00001 -0.00000 -0.00001 2.10686 A116 2.09436 0.00000 0.00007 -0.00005 0.00002 2.09438 A117 2.08188 -0.00000 -0.00006 0.00005 -0.00001 2.08187 A118 2.09896 -0.00000 -0.00002 0.00001 -0.00001 2.09895 A119 2.08842 0.00000 -0.00000 0.00000 0.00000 2.08842 A120 2.09580 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0.00001 -0.00002 3.14157 D175 -3.13103 -0.00000 -0.00001 -0.00001 -0.00002 -3.13105 D176 0.00350 -0.00000 -0.00001 0.00000 -0.00001 0.00349 D177 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D178 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13452 D179 3.12859 0.00000 0.00002 -0.00001 0.00001 3.12860 D180 -0.00593 0.00000 0.00002 -0.00002 0.00001 -0.00592 D181 -3.10965 -0.00000 -0.00001 -0.00007 -0.00007 -3.10972 D182 0.01692 -0.00000 -0.00005 -0.00005 -0.00010 0.01682 D183 0.01943 0.00000 0.00002 0.00002 0.00005 0.01947 D184 -3.13719 0.00000 -0.00002 0.00004 0.00002 -3.13717 D185 3.11691 0.00000 0.00002 0.00003 0.00006 3.11696 D186 -0.01150 0.00000 0.00003 -0.00003 0.00001 -0.01150 D187 -0.01277 -0.00000 -0.00000 -0.00006 -0.00006 -0.01283 D188 -3.14117 -0.00000 0.00001 -0.00012 -0.00011 -3.14128 D189 -0.00859 -0.00000 -0.00003 0.00003 0.00000 -0.00859 D190 3.13376 -0.00000 -0.00003 0.00001 -0.00002 3.13374 D191 -3.13532 0.00000 0.00001 0.00001 0.00002 -3.13530 D192 0.00702 -0.00000 0.00001 -0.00001 0.00000 0.00702 D193 -0.00483 -0.00000 -0.00001 0.00004 0.00003 -0.00480 D194 -3.13780 -0.00000 -0.00002 0.00002 0.00001 -3.13779 D195 3.12367 0.00000 -0.00002 0.00009 0.00007 3.12375 D196 -0.00930 0.00000 -0.00003 0.00008 0.00006 -0.00924 D197 -0.00919 -0.00000 0.00001 -0.00005 -0.00003 -0.00922 D198 3.13963 0.00000 0.00002 -0.00003 -0.00000 3.13963 D199 3.13165 -0.00000 0.00002 -0.00003 -0.00001 3.13164 D200 -0.00271 0.00000 0.00002 -0.00001 0.00002 -0.00270 D201 0.01583 0.00000 0.00001 0.00002 0.00002 0.01585 D202 -3.13299 0.00000 -0.00000 -0.00001 -0.00001 -3.13300 D203 -3.13442 0.00000 0.00001 0.00003 0.00004 -3.13438 D204 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.058121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8667 -DE/DX = 0.0 ! ! R2 R(1,12) 2.2811 -DE/DX = 0.0 ! ! R3 R(1,13) 1.8281 -DE/DX = 0.0 ! ! R4 R(1,24) 1.8256 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0946 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5369 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R10 R(5,8) 1.5363 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0931 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(8,11) 1.8665 -DE/DX = 0.0 ! ! R14 R(11,12) 2.3817 -DE/DX = 0.0 ! ! R15 R(11,35) 1.8258 -DE/DX = 0.0 ! ! R16 R(11,46) 1.828 -DE/DX = 0.0 ! ! R17 R(12,57) 2.0433 -DE/DX = 0.0 ! ! R18 R(12,68) 2.5124 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4007 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4029 -DE/DX = 0.0 ! ! R21 R(14,16) 1.3949 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0852 -DE/DX = 0.0 ! ! R23 R(15,18) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,19) 1.087 -DE/DX = 0.0 ! ! R25 R(16,20) 1.3961 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0858 -DE/DX = 0.0 ! ! R27 R(18,20) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,22) 1.0857 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0858 -DE/DX = 0.0 ! ! R30 R(24,25) 1.4023 -DE/DX = 0.0 ! ! R31 R(24,26) 1.4033 -DE/DX = 0.0 ! ! R32 R(25,27) 1.3947 -DE/DX = 0.0 ! ! R33 R(25,28) 1.0852 -DE/DX = 0.0 ! ! R34 R(26,29) 1.3929 -DE/DX = 0.0 ! ! R35 R(26,30) 1.0836 -DE/DX = 0.0 ! ! R36 R(27,31) 1.3952 -DE/DX = 0.0 ! ! R37 R(27,32) 1.0858 -DE/DX = 0.0 ! ! R38 R(29,31) 1.3957 -DE/DX = 0.0 ! ! R39 R(29,33) 1.0853 -DE/DX = 0.0 ! ! R40 R(31,34) 1.0858 -DE/DX = 0.0 ! ! R41 R(35,36) 1.4033 -DE/DX = 0.0 ! ! R42 R(35,37) 1.4002 -DE/DX = 0.0 ! ! R43 R(36,38) 1.3932 -DE/DX = 0.0 ! ! R44 R(36,39) 1.0866 -DE/DX = 0.0 ! ! R45 R(37,40) 1.3948 -DE/DX = 0.0 ! ! R46 R(37,41) 1.0834 -DE/DX = 0.0 ! ! R47 R(38,42) 1.3964 -DE/DX = 0.0 ! ! R48 R(38,43) 1.086 -DE/DX = 0.0 ! ! R49 R(40,42) 1.3949 -DE/DX = 0.0 ! ! R50 R(40,44) 1.0857 -DE/DX = 0.0 ! ! R51 R(42,45) 1.0858 -DE/DX = 0.0 ! ! R52 R(46,47) 1.404 -DE/DX = 0.0 ! ! R53 R(46,48) 1.4001 -DE/DX = 0.0 ! ! R54 R(47,49) 1.3928 -DE/DX = 0.0 ! ! R55 R(47,50) 1.0864 -DE/DX = 0.0 ! ! R56 R(48,51) 1.3959 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0838 -DE/DX = 0.0 ! ! R58 R(49,53) 1.3976 -DE/DX = 0.0 ! ! R59 R(49,54) 1.0859 -DE/DX = 0.0 ! ! R60 R(51,53) 1.3945 -DE/DX = 0.0 ! ! R61 R(51,55) 1.0856 -DE/DX = 0.0 ! ! R62 R(53,56) 1.086 -DE/DX = 0.0 ! ! R63 R(57,58) 1.3981 -DE/DX = 0.0 ! ! R64 R(57,59) 1.3995 -DE/DX = 0.0 ! ! R65 R(58,60) 1.3993 -DE/DX = 0.0 ! ! R66 R(58,61) 1.0848 -DE/DX = 0.0 ! ! R67 R(59,62) 1.3964 -DE/DX = 0.0 ! ! R68 R(59,63) 1.0864 -DE/DX = 0.0 ! ! R69 R(60,64) 1.3958 -DE/DX = 0.0 ! ! R70 R(60,65) 1.0873 -DE/DX = 0.0 ! ! R71 R(62,64) 1.3963 -DE/DX = 0.0 ! ! R72 R(62,66) 1.0871 -DE/DX = 0.0 ! ! R73 R(64,67) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.6672 -DE/DX = 0.0 ! ! A2 A(2,1,13) 101.1281 -DE/DX = 0.0 ! ! A3 A(2,1,24) 103.7182 -DE/DX = 0.0 ! ! A4 A(12,1,13) 110.3479 -DE/DX = 0.0 ! ! A5 A(12,1,24) 117.3008 -DE/DX = 0.0 ! ! A6 A(13,1,24) 105.9905 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.8907 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.1508 -DE/DX = 0.0 ! ! A9 A(1,2,5) 116.2706 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.4915 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.4409 -DE/DX = 0.0 ! ! A12 A(4,2,5) 111.0529 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.1049 -DE/DX = 0.0 ! ! A14 A(2,5,7) 110.8172 -DE/DX = 0.0 ! ! A15 A(2,5,8) 112.9856 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.2504 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.398 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.0111 -DE/DX = 0.0 ! ! A19 A(5,8,9) 110.3859 -DE/DX = 0.0 ! ! A20 A(5,8,10) 109.7771 -DE/DX = 0.0 ! ! A21 A(5,8,11) 113.0318 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9437 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.8123 -DE/DX = 0.0 ! ! A24 A(10,8,11) 108.6825 -DE/DX = 0.0 ! ! A25 A(8,11,12) 117.1401 -DE/DX = 0.0 ! ! A26 A(8,11,35) 103.6142 -DE/DX = 0.0 ! ! A27 A(8,11,46) 101.9631 -DE/DX = 0.0 ! ! A28 A(12,11,35) 111.1312 -DE/DX = 0.0 ! ! A29 A(12,11,46) 115.5932 -DE/DX = 0.0 ! ! A30 A(35,11,46) 106.0777 -DE/DX = 0.0 ! ! A31 A(1,12,11) 96.8065 -DE/DX = 0.0 ! ! A32 A(1,12,57) 85.5408 -DE/DX = 0.0 ! ! A33 A(1,12,68) 171.7631 -DE/DX = 0.0 ! ! A34 A(11,12,57) 177.5776 -DE/DX = 0.0 ! ! A35 A(11,12,68) 88.6588 -DE/DX = 0.0 ! ! A36 A(57,12,68) 89.0724 -DE/DX = 0.0 ! ! A37 A(1,13,14) 122.3061 -DE/DX = 0.0 ! ! A38 A(1,13,15) 118.0454 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.5152 -DE/DX = 0.0 ! ! A40 A(13,14,16) 120.0955 -DE/DX = 0.0 ! ! A41 A(13,14,17) 119.9557 -DE/DX = 0.0 ! ! A42 A(16,14,17) 119.9424 -DE/DX = 0.0 ! ! A43 A(13,15,18) 120.2145 -DE/DX = 0.0 ! ! A44 A(13,15,19) 119.4229 -DE/DX = 0.0 ! ! A45 A(18,15,19) 120.3532 -DE/DX = 0.0 ! ! A46 A(14,16,20) 120.1671 -DE/DX = 0.0 ! ! A47 A(14,16,21) 119.7393 -DE/DX = 0.0 ! ! A48 A(20,16,21) 120.0935 -DE/DX = 0.0 ! ! A49 A(15,18,20) 120.0336 -DE/DX = 0.0 ! ! A50 A(15,18,22) 119.6919 -DE/DX = 0.0 ! ! A51 A(20,18,22) 120.2688 -DE/DX = 0.0 ! ! A52 A(16,20,18) 119.9722 -DE/DX = 0.0 ! ! A53 A(16,20,23) 119.9879 -DE/DX = 0.0 ! ! A54 A(18,20,23) 120.039 -DE/DX = 0.0 ! ! A55 A(1,24,25) 120.3668 -DE/DX = 0.0 ! ! A56 A(1,24,26) 120.2172 -DE/DX = 0.0 ! ! A57 A(25,24,26) 119.2106 -DE/DX = 0.0 ! ! A58 A(24,25,27) 120.4214 -DE/DX = 0.0 ! ! A59 A(24,25,28) 120.5215 -DE/DX = 0.0 ! ! A60 A(27,25,28) 119.0543 -DE/DX = 0.0 ! ! A61 A(24,26,29) 120.1229 -DE/DX = 0.0 ! ! A62 A(24,26,30) 120.1832 -DE/DX = 0.0 ! ! A63 A(29,26,30) 119.684 -DE/DX = 0.0 ! ! A64 A(25,27,31) 120.0549 -DE/DX = 0.0 ! ! A65 A(25,27,32) 119.6974 -DE/DX = 0.0 ! ! A66 A(31,27,32) 120.2477 -DE/DX = 0.0 ! ! A67 A(26,29,31) 120.4 -DE/DX = 0.0 ! ! A68 A(26,29,33) 119.2686 -DE/DX = 0.0 ! ! A69 A(31,29,33) 120.3226 -DE/DX = 0.0 ! ! A70 A(27,31,29) 119.7801 -DE/DX = 0.0 ! ! A71 A(27,31,34) 120.0635 -DE/DX = 0.0 ! ! A72 A(29,31,34) 120.1546 -DE/DX = 0.0 ! ! A73 A(11,35,36) 119.0614 -DE/DX = 0.0 ! ! A74 A(11,35,37) 121.284 -DE/DX = 0.0 ! ! A75 A(36,35,37) 119.2433 -DE/DX = 0.0 ! ! A76 A(35,36,38) 120.4668 -DE/DX = 0.0 ! ! A77 A(35,36,39) 120.3028 -DE/DX = 0.0 ! ! A78 A(38,36,39) 119.2197 -DE/DX = 0.0 ! ! A79 A(35,37,40) 120.1084 -DE/DX = 0.0 ! ! A80 A(35,37,41) 119.7997 -DE/DX = 0.0 ! ! A81 A(40,37,41) 120.0861 -DE/DX = 0.0 ! ! A82 A(36,38,42) 119.9982 -DE/DX = 0.0 ! ! A83 A(36,38,43) 119.7846 -DE/DX = 0.0 ! ! A84 A(42,38,43) 120.2165 -DE/DX = 0.0 ! ! A85 A(37,40,42) 120.3906 -DE/DX = 0.0 ! ! A86 A(37,40,44) 119.5221 -DE/DX = 0.0 ! ! A87 A(42,40,44) 120.0849 -DE/DX = 0.0 ! ! A88 A(38,42,40) 119.7748 -DE/DX = 0.0 ! ! A89 A(38,42,45) 120.0748 -DE/DX = 0.0 ! ! A90 A(40,42,45) 120.1478 -DE/DX = 0.0 ! ! A91 A(11,46,47) 120.994 -DE/DX = 0.0 ! ! A92 A(11,46,48) 119.5095 -DE/DX = 0.0 ! ! A93 A(47,46,48) 119.4744 -DE/DX = 0.0 ! ! A94 A(46,47,49) 120.318 -DE/DX = 0.0 ! ! A95 A(46,47,50) 120.0194 -DE/DX = 0.0 ! ! A96 A(49,47,50) 119.6533 -DE/DX = 0.0 ! ! A97 A(46,48,51) 120.0532 -DE/DX = 0.0 ! ! A98 A(46,48,52) 119.3508 -DE/DX = 0.0 ! ! A99 A(51,48,52) 120.5584 -DE/DX = 0.0 ! ! A100 A(47,49,53) 119.9269 -DE/DX = 0.0 ! ! A101 A(47,49,54) 119.8936 -DE/DX = 0.0 ! ! A102 A(53,49,54) 120.1792 -DE/DX = 0.0 ! ! A103 A(48,51,53) 120.2099 -DE/DX = 0.0 ! ! A104 A(48,51,55) 119.5952 -DE/DX = 0.0 ! ! A105 A(53,51,55) 120.1907 -DE/DX = 0.0 ! ! A106 A(49,53,51) 120.014 -DE/DX = 0.0 ! ! A107 A(49,53,56) 119.9096 -DE/DX = 0.0 ! ! A108 A(51,53,56) 120.0752 -DE/DX = 0.0 ! ! A109 A(12,57,58) 122.9466 -DE/DX = 0.0 ! ! A110 A(12,57,59) 118.221 -DE/DX = 0.0 ! ! A111 A(58,57,59) 118.8286 -DE/DX = 0.0 ! ! A112 A(57,58,60) 120.5587 -DE/DX = 0.0 ! ! A113 A(57,58,61) 120.295 -DE/DX = 0.0 ! ! A114 A(60,58,61) 119.1409 -DE/DX = 0.0 ! ! A115 A(57,59,62) 120.7147 -DE/DX = 0.0 ! ! A116 A(57,59,63) 119.998 -DE/DX = 0.0 ! ! A117 A(62,59,63) 119.283 -DE/DX = 0.0 ! ! A118 A(58,60,64) 120.2617 -DE/DX = 0.0 ! ! A119 A(58,60,65) 119.6577 -DE/DX = 0.0 ! ! A120 A(64,60,65) 120.0807 -DE/DX = 0.0 ! ! A121 A(59,62,64) 120.1976 -DE/DX = 0.0 ! ! A122 A(59,62,66) 119.7188 -DE/DX = 0.0 ! ! A123 A(64,62,66) 120.0818 -DE/DX = 0.0 ! ! A124 A(60,64,62) 119.4267 -DE/DX = 0.0 ! ! A125 A(60,64,67) 120.2813 -DE/DX = 0.0 ! ! A126 A(62,64,67) 120.2908 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 93.388 -DE/DX = 0.0 ! ! D2 D(12,1,2,4) -153.2373 -DE/DX = 0.0 ! ! D3 D(12,1,2,5) -28.377 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -26.3052 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 87.0695 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -148.0701 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -136.0004 -DE/DX = 0.0 ! ! D8 D(24,1,2,4) -22.6257 -DE/DX = 0.0 ! ! D9 D(24,1,2,5) 102.2346 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) -8.1281 -DE/DX = 0.0 ! ! D11 D(2,1,12,57) 171.2704 -DE/DX = 0.0 ! ! D12 D(2,1,12,68) -139.4273 -DE/DX = 0.0 ! ! D13 D(13,1,12,11) 106.4925 -DE/DX = 0.0 ! ! D14 D(13,1,12,57) -74.109 -DE/DX = 0.0 ! ! D15 D(13,1,12,68) -24.8066 -DE/DX = 0.0 ! ! D16 D(24,1,12,11) -132.0366 -DE/DX = 0.0 ! ! D17 D(24,1,12,57) 47.3619 -DE/DX = 0.0 ! ! D18 D(24,1,12,68) 96.6642 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -76.9206 -DE/DX = 0.0 ! ! D20 D(2,1,13,15) 98.858 -DE/DX = 0.0 ! ! D21 D(12,1,13,14) 158.9684 -DE/DX = 0.0 ! ! D22 D(12,1,13,15) -25.253 -DE/DX = 0.0 ! ! D23 D(24,1,13,14) 31.0053 -DE/DX = 0.0 ! ! D24 D(24,1,13,15) -153.2162 -DE/DX = 0.0 ! ! D25 D(2,1,24,25) -33.8869 -DE/DX = 0.0 ! ! D26 D(2,1,24,26) 151.362 -DE/DX = 0.0 ! ! D27 D(12,1,24,25) 96.3459 -DE/DX = 0.0 ! ! D28 D(12,1,24,26) -78.4052 -DE/DX = 0.0 ! ! D29 D(13,1,24,25) -139.9455 -DE/DX = 0.0 ! ! D30 D(13,1,24,26) 45.3034 -DE/DX = 0.0 ! ! D31 D(1,2,5,6) -160.6652 -DE/DX = 0.0 ! ! D32 D(1,2,5,7) -44.6072 -DE/DX = 0.0 ! ! D33 D(1,2,5,8) 79.3761 -DE/DX = 0.0 ! ! D34 D(3,2,5,6) 79.4658 -DE/DX = 0.0 ! ! D35 D(3,2,5,7) -164.4762 -DE/DX = 0.0 ! ! D36 D(3,2,5,8) -40.493 -DE/DX = 0.0 ! ! D37 D(4,2,5,6) -37.8201 -DE/DX = 0.0 ! ! D38 D(4,2,5,7) 78.2379 -DE/DX = 0.0 ! ! D39 D(4,2,5,8) -157.7788 -DE/DX = 0.0 ! ! D40 D(2,5,8,9) 161.4938 -DE/DX = 0.0 ! ! D41 D(2,5,8,10) 43.8473 -DE/DX = 0.0 ! ! D42 D(2,5,8,11) -77.6696 -DE/DX = 0.0 ! ! D43 D(6,5,8,9) 41.7033 -DE/DX = 0.0 ! ! D44 D(6,5,8,10) -75.9432 -DE/DX = 0.0 ! ! D45 D(6,5,8,11) 162.5399 -DE/DX = 0.0 ! ! D46 D(7,5,8,9) -74.0815 -DE/DX = 0.0 ! ! D47 D(7,5,8,10) 168.272 -DE/DX = 0.0 ! ! D48 D(7,5,8,11) 46.7551 -DE/DX = 0.0 ! ! D49 D(5,8,11,12) 28.6239 -DE/DX = 0.0 ! ! D50 D(5,8,11,35) 151.3734 -DE/DX = 0.0 ! ! D51 D(5,8,11,46) -98.5919 -DE/DX = 0.0 ! ! D52 D(9,8,11,12) 150.9113 -DE/DX = 0.0 ! ! D53 D(9,8,11,35) -86.3391 -DE/DX = 0.0 ! ! D54 D(9,8,11,46) 23.6956 -DE/DX = 0.0 ! ! D55 D(10,8,11,12) -93.5083 -DE/DX = 0.0 ! ! D56 D(10,8,11,35) 29.2413 -DE/DX = 0.0 ! ! D57 D(10,8,11,46) 139.276 -DE/DX = 0.0 ! ! D58 D(8,11,12,1) 7.8274 -DE/DX = 0.0 ! ! D59 D(8,11,12,57) -157.8362 -DE/DX = 0.0 ! ! D60 D(8,11,12,68) -178.3532 -DE/DX = 0.0 ! ! D61 D(35,11,12,1) -110.9688 -DE/DX = 0.0 ! ! D62 D(35,11,12,57) 83.3677 -DE/DX = 0.0 ! ! D63 D(35,11,12,68) 62.8507 -DE/DX = 0.0 ! ! D64 D(46,11,12,1) 128.0788 -DE/DX = 0.0 ! ! D65 D(46,11,12,57) -37.5848 -DE/DX = 0.0 ! ! D66 D(46,11,12,68) -58.1017 -DE/DX = 0.0 ! ! D67 D(8,11,35,36) -53.1729 -DE/DX = 0.0 ! ! D68 D(8,11,35,37) 134.245 -DE/DX = 0.0 ! ! D69 D(12,11,35,36) 73.4678 -DE/DX = 0.0 ! ! D70 D(12,11,35,37) -99.1143 -DE/DX = 0.0 ! ! D71 D(46,11,35,36) -160.1361 -DE/DX = 0.0 ! ! D72 D(46,11,35,37) 27.2818 -DE/DX = 0.0 ! ! D73 D(8,11,46,47) -56.1435 -DE/DX = 0.0 ! ! D74 D(8,11,46,48) 122.1358 -DE/DX = 0.0 ! ! D75 D(12,11,46,47) 175.6491 -DE/DX = 0.0 ! ! D76 D(12,11,46,48) -6.0716 -DE/DX = 0.0 ! ! D77 D(35,11,46,47) 52.0044 -DE/DX = 0.0 ! ! D78 D(35,11,46,48) -129.7163 -DE/DX = 0.0 ! ! D79 D(1,12,57,58) 81.9611 -DE/DX = 0.0 ! ! D80 D(1,12,57,59) -97.3259 -DE/DX = 0.0 ! ! D81 D(11,12,57,58) -112.3162 -DE/DX = 0.0 ! ! D82 D(11,12,57,59) 68.3968 -DE/DX = 0.0 ! ! D83 D(68,12,57,58) -91.8023 -DE/DX = 0.0 ! ! D84 D(68,12,57,59) 88.9107 -DE/DX = 0.0 ! ! D85 D(1,13,14,16) 176.0021 -DE/DX = 0.0 ! ! D86 D(1,13,14,17) -4.9163 -DE/DX = 0.0 ! ! D87 D(15,13,14,16) 0.2836 -DE/DX = 0.0 ! ! D88 D(15,13,14,17) 179.3652 -DE/DX = 0.0 ! ! D89 D(1,13,15,18) -175.7827 -DE/DX = 0.0 ! ! D90 D(1,13,15,19) 5.3283 -DE/DX = 0.0 ! ! D91 D(14,13,15,18) 0.1174 -DE/DX = 0.0 ! ! D92 D(14,13,15,19) -178.7716 -DE/DX = 0.0 ! ! D93 D(13,14,16,20) -0.4075 -DE/DX = 0.0 ! ! D94 D(13,14,16,21) 179.4772 -DE/DX = 0.0 ! ! D95 D(17,14,16,20) -179.4892 -DE/DX = 0.0 ! ! D96 D(17,14,16,21) 0.3955 -DE/DX = 0.0 ! ! D97 D(13,15,18,20) -0.3955 -DE/DX = 0.0 ! ! D98 D(13,15,18,22) -179.5369 -DE/DX = 0.0 ! ! D99 D(19,15,18,20) 178.4831 -DE/DX = 0.0 ! ! D100 D(19,15,18,22) -0.6583 -DE/DX = 0.0 ! ! D101 D(14,16,20,18) 0.1291 -DE/DX = 0.0 ! ! D102 D(14,16,20,23) 179.7767 -DE/DX = 0.0 ! ! D103 D(21,16,20,18) -179.7552 -DE/DX = 0.0 ! ! D104 D(21,16,20,23) -0.1076 -DE/DX = 0.0 ! ! D105 D(15,18,20,16) 0.2724 -DE/DX = 0.0 ! ! D106 D(15,18,20,23) -179.375 -DE/DX = 0.0 ! ! D107 D(22,18,20,16) 179.4089 -DE/DX = 0.0 ! ! D108 D(22,18,20,23) -0.2386 -DE/DX = 0.0 ! ! D109 D(1,24,25,27) -175.6415 -DE/DX = 0.0 ! ! D110 D(1,24,25,28) 3.7539 -DE/DX = 0.0 ! ! D111 D(26,24,25,27) -0.8379 -DE/DX = 0.0 ! ! D112 D(26,24,25,28) 178.5575 -DE/DX = 0.0 ! ! D113 D(1,24,26,29) 176.0232 -DE/DX = 0.0 ! ! D114 D(1,24,26,30) -2.8236 -DE/DX = 0.0 ! ! D115 D(25,24,26,29) 1.2116 -DE/DX = 0.0 ! ! D116 D(25,24,26,30) -177.6351 -DE/DX = 0.0 ! ! D117 D(24,25,27,31) 0.0136 -DE/DX = 0.0 ! ! D118 D(24,25,27,32) 179.9875 -DE/DX = 0.0 ! ! D119 D(28,25,27,31) -179.3906 -DE/DX = 0.0 ! ! D120 D(28,25,27,32) 0.5833 -DE/DX = 0.0 ! ! D121 D(24,26,29,31) -0.7671 -DE/DX = 0.0 ! ! D122 D(24,26,29,33) -179.6877 -DE/DX = 0.0 ! ! D123 D(30,26,29,31) 178.0854 -DE/DX = 0.0 ! ! D124 D(30,26,29,33) -0.8352 -DE/DX = 0.0 ! ! D125 D(25,27,31,29) 0.4438 -DE/DX = 0.0 ! ! D126 D(25,27,31,34) 179.9569 -DE/DX = 0.0 ! ! D127 D(32,27,31,29) -179.5299 -DE/DX = 0.0 ! ! D128 D(32,27,31,34) -0.0168 -DE/DX = 0.0 ! ! D129 D(26,29,31,27) -0.0672 -DE/DX = 0.0 ! ! D130 D(26,29,31,34) -179.5798 -DE/DX = 0.0 ! ! D131 D(33,29,31,27) 178.8421 -DE/DX = 0.0 ! ! D132 D(33,29,31,34) -0.6705 -DE/DX = 0.0 ! ! D133 D(11,35,36,38) -174.2315 -DE/DX = 0.0 ! ! D134 D(11,35,36,39) 4.5693 -DE/DX = 0.0 ! ! D135 D(37,35,36,38) -1.4959 -DE/DX = 0.0 ! ! D136 D(37,35,36,39) 177.3049 -DE/DX = 0.0 ! ! D137 D(11,35,37,40) 174.047 -DE/DX = 0.0 ! ! D138 D(11,35,37,41) -5.0793 -DE/DX = 0.0 ! ! D139 D(36,35,37,40) 1.4781 -DE/DX = 0.0 ! ! D140 D(36,35,37,41) -177.6482 -DE/DX = 0.0 ! ! D141 D(35,36,38,42) 0.5664 -DE/DX = 0.0 ! ! D142 D(35,36,38,43) -179.751 -DE/DX = 0.0 ! ! D143 D(39,36,38,42) -178.2473 -DE/DX = 0.0 ! ! D144 D(39,36,38,43) 1.4353 -DE/DX = 0.0 ! ! D145 D(35,37,40,42) -0.5395 -DE/DX = 0.0 ! ! D146 D(35,37,40,44) -179.9644 -DE/DX = 0.0 ! ! D147 D(41,37,40,42) 178.5842 -DE/DX = 0.0 ! ! D148 D(41,37,40,44) -0.8406 -DE/DX = 0.0 ! ! D149 D(36,38,42,40) 0.3896 -DE/DX = 0.0 ! ! D150 D(36,38,42,45) 179.8006 -DE/DX = 0.0 ! ! D151 D(43,38,42,40) -179.2916 -DE/DX = 0.0 ! ! D152 D(43,38,42,45) 0.1193 -DE/DX = 0.0 ! ! D153 D(37,40,42,38) -0.4036 -DE/DX = 0.0 ! ! D154 D(37,40,42,45) -179.8141 -DE/DX = 0.0 ! ! D155 D(44,40,42,38) 179.0181 -DE/DX = 0.0 ! ! D156 D(44,40,42,45) -0.3925 -DE/DX = 0.0 ! ! D157 D(11,46,47,49) 178.0319 -DE/DX = 0.0 ! ! D158 D(11,46,47,50) -3.0801 -DE/DX = 0.0 ! ! D159 D(48,46,47,49) -0.248 -DE/DX = 0.0 ! ! D160 D(48,46,47,50) 178.64 -DE/DX = 0.0 ! ! D161 D(11,46,48,51) -177.6546 -DE/DX = 0.0 ! ! D162 D(11,46,48,52) 4.5624 -DE/DX = 0.0 ! ! D163 D(47,46,48,51) 0.6511 -DE/DX = 0.0 ! ! D164 D(47,46,48,52) -177.1319 -DE/DX = 0.0 ! ! D165 D(46,47,49,53) -0.2787 -DE/DX = 0.0 ! ! D166 D(46,47,49,54) 179.521 -DE/DX = 0.0 ! ! D167 D(50,47,49,53) -179.1708 -DE/DX = 0.0 ! ! D168 D(50,47,49,54) 0.6289 -DE/DX = 0.0 ! ! D169 D(46,48,51,53) -0.5297 -DE/DX = 0.0 ! ! D170 D(46,48,51,55) -179.7893 -DE/DX = 0.0 ! ! D171 D(52,48,51,53) 177.2262 -DE/DX = 0.0 ! ! D172 D(52,48,51,55) -2.0334 -DE/DX = 0.0 ! ! D173 D(47,49,53,51) 0.4042 -DE/DX = 0.0 ! ! D174 D(47,49,53,56) 179.9995 -DE/DX = 0.0 ! ! D175 D(54,49,53,51) -179.3949 -DE/DX = 0.0 ! ! D176 D(54,49,53,56) 0.2004 -DE/DX = 0.0 ! ! D177 D(48,51,53,49) -0.0004 -DE/DX = 0.0 ! ! D178 D(48,51,53,56) -179.595 -DE/DX = 0.0 ! ! D179 D(55,51,53,49) 179.2548 -DE/DX = 0.0 ! ! D180 D(55,51,53,56) -0.3399 -DE/DX = 0.0 ! ! D181 D(12,57,58,60) -178.1698 -DE/DX = 0.0 ! ! D182 D(12,57,58,61) 0.9693 -DE/DX = 0.0 ! ! D183 D(59,57,58,60) 1.1131 -DE/DX = 0.0 ! ! D184 D(59,57,58,61) -179.7479 -DE/DX = 0.0 ! ! D185 D(12,57,59,62) 178.5856 -DE/DX = 0.0 ! ! D186 D(12,57,59,63) -0.659 -DE/DX = 0.0 ! ! D187 D(58,57,59,62) -0.7314 -DE/DX = 0.0 ! ! D188 D(58,57,59,63) -179.976 -DE/DX = 0.0 ! ! D189 D(57,58,60,64) -0.4919 -DE/DX = 0.0 ! ! D190 D(57,58,60,65) 179.5511 -DE/DX = 0.0 ! ! D191 D(61,58,60,64) -179.6408 -DE/DX = 0.0 ! ! D192 D(61,58,60,65) 0.4021 -DE/DX = 0.0 ! ! D193 D(57,59,62,64) -0.2768 -DE/DX = 0.0 ! ! D194 D(57,59,62,66) -179.7826 -DE/DX = 0.0 ! ! D195 D(63,59,62,64) 178.9732 -DE/DX = 0.0 ! ! D196 D(63,59,62,66) -0.5326 -DE/DX = 0.0 ! ! D197 D(58,60,64,62) -0.5265 -DE/DX = 0.0 ! ! D198 D(58,60,64,67) 179.8877 -DE/DX = 0.0 ! ! D199 D(65,60,64,62) 179.4303 -DE/DX = 0.0 ! ! D200 D(65,60,64,67) -0.1555 -DE/DX = 0.0 ! ! D201 D(59,62,64,60) 0.9072 -DE/DX = 0.0 ! ! D202 D(59,62,64,67) -179.5071 -DE/DX = 0.0 ! ! D203 D(66,62,64,60) -179.5888 -DE/DX = 0.0 ! ! D204 D(66,62,64,67) -0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486949 -0.199210 -1.135804 2 6 0 -0.824366 -0.402959 -2.868986 3 1 0 -0.639527 -1.474429 -2.995149 4 1 0 -1.634919 -0.144585 -3.556652 5 6 0 0.454987 0.379837 -3.204574 6 1 0 0.532667 0.454008 -4.295389 7 1 0 0.391596 1.409252 -2.830607 8 6 0 1.728368 -0.295312 -2.672563 9 1 0 2.609339 0.090281 -3.192252 10 1 0 1.687171 -1.370800 -2.869659 11 15 0 1.984323 -0.032229 -0.842553 12 46 0 0.037021 0.276571 0.493495 13 6 0 -2.233138 -1.843103 -0.847803 14 6 0 -3.464765 -2.213770 -1.402589 15 6 0 -1.493588 -2.784104 -0.115861 16 6 0 -3.952223 -3.508165 -1.221668 17 1 0 -4.047559 -1.488692 -1.961312 18 6 0 -1.980306 -4.079181 0.055629 19 1 0 -0.547608 -2.489173 0.330970 20 6 0 -3.211228 -4.441659 -0.494583 21 1 0 -4.911632 -3.786792 -1.647074 22 1 0 -1.404536 -4.798412 0.630011 23 1 0 -3.595120 -5.447361 -0.352463 24 6 0 -2.883794 0.958413 -1.339619 25 6 0 -2.829528 1.971395 -2.307785 26 6 0 -3.973807 0.912370 -0.456934 27 6 0 -3.854993 2.911712 -2.404272 28 1 0 -1.985114 2.040996 -2.985923 29 6 0 -4.999061 1.849282 -0.562768 30 1 0 -4.012896 0.159785 0.321672 31 6 0 -4.944231 2.849476 -1.534610 32 1 0 -3.800869 3.691214 -3.158191 33 1 0 -5.832971 1.803904 0.130387 34 1 0 -5.742327 3.581892 -1.609148 35 6 0 2.912140 -1.515632 -0.320743 36 6 0 2.399829 -2.784506 -0.631853 37 6 0 4.034812 -1.416119 0.510111 38 6 0 3.018328 -3.934515 -0.146250 39 1 0 1.503807 -2.880212 -1.239003 40 6 0 4.651160 -2.569714 0.994590 41 1 0 4.414832 -0.440091 0.787105 42 6 0 4.149401 -3.829058 0.665860 43 1 0 2.614818 -4.911045 -0.397251 44 1 0 5.520752 -2.481466 1.638617 45 1 0 4.630501 -4.724401 1.047648 46 6 0 3.182970 1.347771 -0.822133 47 6 0 4.410770 1.248954 -1.495800 48 6 0 2.856987 2.534546 -0.154679 49 6 0 5.296112 2.324107 -1.505174 50 1 0 4.682359 0.324644 -1.997941 51 6 0 3.743013 3.613078 -0.173220 52 1 0 1.929935 2.592547 0.403749 53 6 0 4.959949 3.509926 -0.846267 54 1 0 6.247310 2.237442 -2.021838 55 1 0 3.484253 4.528561 0.349700 56 1 0 5.650487 4.348072 -0.853749 57 6 0 -1.584545 0.580786 1.698971 58 6 0 -2.268288 -0.462013 2.331239 59 6 0 -2.034582 1.892902 1.884193 60 6 0 -3.396702 -0.200047 3.116199 61 1 0 -1.937513 -1.487686 2.207353 62 6 0 -3.155700 2.157680 2.673505 63 1 0 -1.517747 2.717602 1.401561 64 6 0 -3.847191 1.110158 3.285266 65 1 0 -3.921614 -1.022899 3.595300 66 1 0 -3.493298 3.182793 2.803543 67 1 0 -4.724326 1.313734 3.893155 68 35 0 1.528155 0.571012 2.493954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143042 0.0701057 0.0637395 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.57432 -77.11475 -77.09653 -61.65967 -56.22787 Alpha occ. eigenvalues -- -56.22598 -56.22595 -10.20837 -10.20635 -10.20549 Alpha occ. eigenvalues -- -10.20279 -10.20230 -10.20066 -10.20066 -10.20047 Alpha occ. eigenvalues -- -10.19957 -10.19954 -10.19828 -10.19653 -10.19596 Alpha occ. eigenvalues -- -10.19595 -10.19499 -10.19441 -10.19375 -10.19276 Alpha occ. eigenvalues -- -10.19222 -10.19183 -10.19082 -10.18983 -10.18829 Alpha occ. eigenvalues -- -10.18827 -10.18763 -10.18676 -10.18594 -10.16024 Alpha occ. eigenvalues -- -10.15912 -10.15906 -10.15814 -10.15365 -10.15333 Alpha occ. eigenvalues -- -8.43010 -6.59235 -6.57546 -6.44233 -6.43608 Alpha occ. eigenvalues -- -6.43545 -4.75403 -4.75399 -4.75142 -4.73726 Alpha occ. eigenvalues -- -4.73715 -4.73388 -3.34924 -2.56264 -2.56102 Alpha occ. eigenvalues -- -2.56052 -2.55556 -2.55555 -2.07866 -2.07587 Alpha occ. eigenvalues -- -2.04853 -0.86952 -0.86108 -0.86084 -0.85378 Alpha occ. eigenvalues -- -0.82025 -0.81931 -0.78220 -0.76780 -0.75828 Alpha occ. eigenvalues -- -0.75440 -0.75082 -0.74894 -0.74820 -0.74379 Alpha occ. eigenvalues -- -0.71929 -0.71369 -0.70830 -0.66803 -0.64938 Alpha occ. eigenvalues -- -0.63788 -0.61866 -0.61309 -0.61053 -0.60924 Alpha occ. eigenvalues -- -0.60609 -0.60014 -0.59758 -0.57188 -0.56894 Alpha occ. eigenvalues -- -0.56226 -0.55923 -0.52764 -0.52038 -0.51517 Alpha occ. eigenvalues -- -0.50578 -0.48499 -0.47965 -0.47246 -0.46527 Alpha occ. eigenvalues -- -0.46144 -0.45941 -0.45612 -0.45336 -0.45044 Alpha occ. eigenvalues -- -0.44892 -0.44463 -0.43773 -0.43313 -0.42661 Alpha occ. eigenvalues -- -0.42376 -0.42313 -0.42270 -0.41507 -0.41370 Alpha occ. eigenvalues -- -0.40568 -0.40380 -0.39098 -0.38940 -0.38349 Alpha occ. eigenvalues -- -0.38063 -0.37511 -0.37306 -0.36971 -0.36501 Alpha occ. eigenvalues -- -0.36351 -0.35863 -0.35598 -0.35049 -0.34839 Alpha occ. eigenvalues -- -0.34749 -0.34297 -0.33962 -0.33776 -0.32871 Alpha occ. eigenvalues -- -0.32781 -0.32615 -0.31492 -0.29470 -0.27872 Alpha occ. eigenvalues -- -0.27320 -0.27018 -0.26754 -0.26559 -0.26063 Alpha occ. eigenvalues -- -0.25797 -0.25694 -0.25648 -0.25125 -0.23805 Alpha occ. eigenvalues -- -0.23284 -0.22039 -0.21976 -0.20742 -0.20140 Alpha occ. eigenvalues -- -0.19205 Alpha virt. eigenvalues -- -0.03823 -0.03076 -0.02718 -0.01962 -0.01798 Alpha virt. eigenvalues -- -0.01485 -0.00891 -0.00691 -0.00037 0.01525 Alpha virt. eigenvalues -- 0.02701 0.03029 0.04524 0.05079 0.07040 Alpha virt. eigenvalues -- 0.07447 0.07511 0.08278 0.08733 0.09202 Alpha virt. eigenvalues -- 0.09680 0.09891 0.10340 0.11059 0.11290 Alpha virt. eigenvalues -- 0.12297 0.12694 0.13124 0.13456 0.13581 Alpha virt. eigenvalues -- 0.14039 0.14476 0.14717 0.14971 0.15215 Alpha virt. eigenvalues -- 0.15448 0.15806 0.16322 0.16582 0.16998 Alpha virt. eigenvalues -- 0.17243 0.17627 0.17850 0.18194 0.18574 Alpha virt. eigenvalues -- 0.19087 0.19251 0.19506 0.19720 0.20015 Alpha virt. eigenvalues -- 0.20368 0.20979 0.21123 0.21424 0.22277 Alpha virt. eigenvalues -- 0.22818 0.23348 0.23913 0.24276 0.25811 Alpha virt. eigenvalues -- 0.27043 0.27358 0.28234 0.28605 0.29021 Alpha virt. eigenvalues -- 0.29488 0.29971 0.30023 0.30503 0.30648 Alpha virt. eigenvalues -- 0.30936 0.31163 0.31612 0.32231 0.32371 Alpha virt. eigenvalues -- 0.32673 0.33256 0.33734 0.34706 0.35268 Alpha virt. eigenvalues -- 0.36842 0.38325 0.39130 0.39718 0.40529 Alpha virt. eigenvalues -- 0.41289 0.42421 0.42929 0.43477 0.44643 Alpha virt. eigenvalues -- 0.45903 0.47352 0.47941 0.48598 0.49428 Alpha virt. eigenvalues -- 0.50509 0.50937 0.51280 0.51453 0.52212 Alpha virt. eigenvalues -- 0.52690 0.52979 0.53414 0.53572 0.53818 Alpha virt. eigenvalues -- 0.54337 0.54416 0.54857 0.54906 0.55391 Alpha virt. eigenvalues -- 0.55416 0.55576 0.55822 0.56157 0.56469 Alpha virt. eigenvalues -- 0.56788 0.56914 0.57144 0.57300 0.57568 Alpha virt. eigenvalues -- 0.57712 0.57987 0.58074 0.58908 0.59088 Alpha virt. eigenvalues -- 0.59537 0.59786 0.59951 0.60345 0.60500 Alpha virt. eigenvalues -- 0.60666 0.60755 0.60954 0.61059 0.61176 Alpha virt. eigenvalues -- 0.61463 0.61626 0.61772 0.62064 0.62376 Alpha virt. eigenvalues -- 0.62483 0.62956 0.63342 0.63903 0.64001 Alpha virt. eigenvalues -- 0.64598 0.64902 0.65077 0.65857 0.66060 Alpha virt. eigenvalues -- 0.66697 0.66736 0.67168 0.67643 0.68950 Alpha virt. eigenvalues -- 0.69025 0.69455 0.70766 0.70983 0.72044 Alpha virt. eigenvalues -- 0.72501 0.73771 0.73974 0.75068 0.75183 Alpha virt. eigenvalues -- 0.75738 0.76478 0.77930 0.78262 0.79171 Alpha virt. eigenvalues -- 0.79631 0.80288 0.80620 0.80972 0.81084 Alpha virt. eigenvalues -- 0.81726 0.81791 0.82066 0.82147 0.82373 Alpha virt. eigenvalues -- 0.82636 0.82642 0.83022 0.83497 0.83849 Alpha virt. eigenvalues -- 0.84199 0.84339 0.84835 0.84959 0.85238 Alpha virt. eigenvalues -- 0.85465 0.86057 0.86486 0.86784 0.87139 Alpha virt. eigenvalues -- 0.87679 0.88240 0.88679 0.88859 0.89097 Alpha virt. eigenvalues -- 0.89762 0.90260 0.90736 0.91281 0.91576 Alpha virt. eigenvalues -- 0.91847 0.92236 0.92369 0.92994 0.93506 Alpha virt. eigenvalues -- 0.94308 0.94756 0.95194 0.95375 0.95506 Alpha virt. eigenvalues -- 0.96121 0.96283 0.96460 0.97224 0.97815 Alpha virt. eigenvalues -- 0.98131 0.98672 0.98891 0.99478 1.00150 Alpha virt. eigenvalues -- 1.00748 1.01424 1.02022 1.02503 1.03289 Alpha virt. eigenvalues -- 1.03951 1.04243 1.05008 1.05721 1.06168 Alpha virt. eigenvalues -- 1.07021 1.07165 1.08457 1.08895 1.09031 Alpha virt. eigenvalues -- 1.10519 1.10595 1.11421 1.12683 1.12807 Alpha virt. eigenvalues -- 1.13329 1.14227 1.14553 1.14906 1.15816 Alpha virt. eigenvalues -- 1.16975 1.17214 1.17688 1.19222 1.19521 Alpha virt. eigenvalues -- 1.20890 1.21645 1.22325 1.23114 1.24119 Alpha virt. eigenvalues -- 1.24748 1.25254 1.25691 1.26499 1.27554 Alpha virt. eigenvalues -- 1.28189 1.28984 1.30278 1.30838 1.31824 Alpha virt. eigenvalues -- 1.32939 1.33045 1.34593 1.34663 1.35539 Alpha virt. eigenvalues -- 1.35884 1.36753 1.37276 1.38443 1.38997 Alpha virt. eigenvalues -- 1.39450 1.39807 1.40127 1.40275 1.40481 Alpha virt. eigenvalues -- 1.40925 1.41480 1.41631 1.41789 1.42024 Alpha virt. eigenvalues -- 1.42260 1.42595 1.42997 1.43854 1.43905 Alpha virt. eigenvalues -- 1.44965 1.45468 1.45688 1.46230 1.46872 Alpha virt. eigenvalues -- 1.47141 1.48112 1.49809 1.51061 1.52326 Alpha virt. eigenvalues -- 1.55003 1.56252 1.58125 1.59103 1.60063 Alpha virt. eigenvalues -- 1.62174 1.65245 1.67222 1.71138 1.73158 Alpha virt. eigenvalues -- 1.75862 1.76789 1.77311 1.78131 1.78249 Alpha virt. eigenvalues -- 1.79296 1.79501 1.80157 1.80565 1.80983 Alpha virt. eigenvalues -- 1.81401 1.82213 1.82389 1.82612 1.83288 Alpha virt. eigenvalues -- 1.84045 1.84972 1.85729 1.86522 1.87018 Alpha virt. eigenvalues -- 1.87332 1.88064 1.88872 1.89757 1.91648 Alpha virt. eigenvalues -- 1.92170 1.92916 1.93263 1.93703 1.94199 Alpha virt. eigenvalues -- 1.95056 1.95532 1.96106 1.96204 1.96727 Alpha virt. eigenvalues -- 1.97480 1.97918 1.98124 1.98456 1.98629 Alpha virt. eigenvalues -- 1.99021 1.99369 1.99583 1.99659 2.00438 Alpha virt. eigenvalues -- 2.01567 2.01919 2.02167 2.02799 2.03211 Alpha virt. eigenvalues -- 2.03700 2.04044 2.05511 2.05759 2.06033 Alpha virt. eigenvalues -- 2.06983 2.07005 2.07498 2.08458 2.09015 Alpha virt. eigenvalues -- 2.09273 2.09785 2.10218 2.10728 2.11477 Alpha virt. eigenvalues -- 2.11867 2.11998 2.12885 2.13457 2.14899 Alpha virt. eigenvalues -- 2.15757 2.16391 2.17630 2.18474 2.21122 Alpha virt. eigenvalues -- 2.23319 2.26746 2.27601 2.28180 2.28390 Alpha virt. eigenvalues -- 2.28593 2.29475 2.29640 2.30017 2.30508 Alpha virt. eigenvalues -- 2.30820 2.32957 2.34186 2.35404 2.35746 Alpha virt. eigenvalues -- 2.36166 2.36252 2.36695 2.36923 2.37084 Alpha virt. eigenvalues -- 2.37145 2.37282 2.37481 2.37828 2.37856 Alpha virt. eigenvalues -- 2.38230 2.40157 2.40345 2.41069 2.41197 Alpha virt. eigenvalues -- 2.41414 2.41553 2.42171 2.43305 2.43604 Alpha virt. eigenvalues -- 2.44497 2.44601 2.44732 2.45271 2.46059 Alpha virt. eigenvalues -- 2.47132 2.47304 2.47689 2.48041 2.48405 Alpha virt. eigenvalues -- 2.49347 2.50235 2.50825 2.51161 2.51617 Alpha virt. eigenvalues -- 2.51740 2.52176 2.52393 2.52570 2.52635 Alpha virt. eigenvalues -- 2.52817 2.53152 2.53434 2.53799 2.55301 Alpha virt. eigenvalues -- 2.56030 2.56767 2.57959 2.58573 2.58885 Alpha virt. eigenvalues -- 2.59555 2.59653 2.59959 2.60215 2.60607 Alpha virt. eigenvalues -- 2.61105 2.61326 2.61677 2.61799 2.62058 Alpha virt. eigenvalues -- 2.62298 2.62380 2.63092 2.63662 2.64149 Alpha virt. eigenvalues -- 2.64241 2.65101 2.65736 2.65786 2.66403 Alpha virt. eigenvalues -- 2.68116 2.68242 2.68463 2.69138 2.72183 Alpha virt. eigenvalues -- 2.72298 2.72745 2.73235 2.73533 2.73817 Alpha virt. eigenvalues -- 2.74552 2.75336 2.75884 2.76792 2.77048 Alpha virt. eigenvalues -- 2.78171 2.79363 2.80130 2.80862 2.82391 Alpha virt. eigenvalues -- 2.82723 2.82886 2.83234 2.86535 2.87474 Alpha virt. eigenvalues -- 2.88363 2.95550 2.96598 2.96726 2.97241 Alpha virt. eigenvalues -- 3.00039 3.04875 3.05949 3.06697 3.07760 Alpha virt. eigenvalues -- 3.09629 3.18172 3.19098 3.19489 3.19727 Alpha virt. eigenvalues -- 3.20789 3.22973 3.23440 3.23550 3.23857 Alpha virt. eigenvalues -- 3.24946 3.25929 3.26162 3.26349 3.26686 Alpha virt. eigenvalues -- 3.26857 3.28836 3.30628 3.31828 3.32283 Alpha virt. eigenvalues -- 3.33127 3.33313 3.33512 3.35504 3.39859 Alpha virt. eigenvalues -- 3.41335 3.42107 3.42613 3.42653 3.45030 Alpha virt. eigenvalues -- 3.46998 3.51830 3.52557 3.52735 3.53031 Alpha virt. eigenvalues -- 3.54678 3.55324 3.89393 3.89998 3.90086 Alpha virt. eigenvalues -- 3.90511 3.92348 8.72411 11.15879 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.672256 2 C -0.385384 3 H 0.137178 4 H 0.136676 5 C -0.197425 6 H 0.108963 7 H 0.134238 8 C -0.391162 9 H 0.133755 10 H 0.123189 11 P 0.659794 12 Pd -0.495545 13 C -0.118864 14 C -0.095945 15 C -0.119491 16 C -0.082207 17 H 0.103544 18 C -0.083729 19 H 0.153756 20 C -0.083692 21 H 0.094284 22 H 0.100532 23 H 0.095098 24 C -0.119768 25 C -0.109095 26 C -0.084065 27 C -0.082344 28 H 0.086065 29 C -0.080719 30 H 0.124676 31 C -0.085449 32 H 0.090257 33 H 0.097227 34 H 0.091969 35 C -0.104292 36 C -0.114684 37 C -0.081902 38 C -0.082580 39 H 0.080803 40 C -0.077513 41 H 0.119423 42 C -0.084311 43 H 0.086286 44 H 0.094020 45 H 0.089531 46 C -0.139112 47 C -0.096181 48 C -0.082292 49 C -0.085842 50 H 0.096416 51 C -0.082635 52 H 0.153932 53 C -0.083195 54 H 0.089834 55 H 0.098121 56 H 0.091964 57 C -0.055142 58 C -0.106209 59 C -0.083111 60 C -0.074151 61 H 0.083926 62 C -0.065377 63 H 0.088328 64 C -0.106699 65 H 0.070629 66 H 0.070052 67 H 0.070717 68 Br -0.307322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.672256 2 C -0.111530 5 C 0.045776 8 C -0.134219 11 P 0.659794 12 Pd -0.495545 13 C -0.118864 14 C 0.007599 15 C 0.034264 16 C 0.012077 18 C 0.016803 20 C 0.011406 24 C -0.119768 25 C -0.023030 26 C 0.040611 27 C 0.007913 29 C 0.016509 31 C 0.006519 35 C -0.104292 36 C -0.033881 37 C 0.037522 38 C 0.003706 40 C 0.016507 42 C 0.005220 46 C -0.139112 47 C 0.000234 48 C 0.071639 49 C 0.003992 51 C 0.015486 53 C 0.008768 57 C -0.055142 58 C -0.022284 59 C 0.005217 60 C -0.003522 62 C 0.004675 64 C -0.035982 68 Br -0.307322 Electronic spatial extent (au): = 19259.6285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2889 Y= -1.9574 Z= -8.4884 Tot= 8.8060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.9652 YY= -229.7609 ZZ= -262.9833 XY= 1.5420 XZ= -3.7590 YZ= -6.5650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9379 YY= 10.1422 ZZ= -23.0802 XY= 1.5420 XZ= -3.7590 YZ= -6.5650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0117 YYY= -5.6491 ZZZ= 24.0932 XYY= 10.2907 XXY= 33.7240 XXZ= 18.8595 XZZ= -0.4069 YZZ= 8.8977 YYZ= 36.2524 XYZ= -10.8334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13359.1947 YYYY= -6518.9295 ZZZZ= -4777.3464 XXXY= 68.7018 XXXZ= 78.7060 YYYX= 132.7702 YYYZ= -18.8075 ZZZX= 75.7064 ZZZY= -18.7400 XXYY= -3099.3169 XXZZ= -3105.4456 YYZZ= -1985.3643 XXYZ= -89.1798 YYXZ= 139.4263 ZZXY= -42.9159 N-N= 5.592784744727D+03 E-N=-2.218944987214D+04 KE= 4.565861760178D+03 1\1\GINC-LOCALHOST\FOpt\RB3LYP\GenECP\C33H31Br1P2Pd1\GAUSS16\05-May-20 22\0\\# opt freq b3lyp/genecp empiricaldispersion=gd3bj int=fine\\Titl e Card Required\\0,1\P,1.3209799012,1.0395883418,0.7095640636\C,0.6751 905787,1.9153847726,2.226266144\H,0.5553779964,1.1414597955,2.99099889 53\H,1.4700572697,2.5793832998,2.5783047526\C,-0.6482833621,2.67869589 41,2.0592119558\H,-0.7281829603,3.4048349643,2.8763724981\H,-0.6476467 46,3.2614005873,1.1296851955\C,-1.8797702894,1.7611882221,2.1037017251 \H,-2.7813368971,2.3437054872,2.3103860335\H,-1.7735780238,1.038208318 1,2.9180989327\P,-2.1546094224,0.8300206433,0.5096336643\Pd,-0.2319840 085,0.3406911014,-0.8081045643\C,2.1641420092,-0.3965894564,1.46361749 6\C,3.4169007727,-0.289840186,2.0811020465\C,1.4811238128,-1.621645981 2,1.4932652899\C,3.9809844516,-1.3970874825,2.7148349164\H,3.956100716 6,0.6514707509,2.0536078903\C,2.044528529,-2.7236602254,2.1348788582\H ,0.5182579205,-1.7083366579,0.9963812695\C,3.2960825015,-2.6133153073, 2.7437551637\H,4.9562328691,-1.3101353501,3.1843007822\H,1.5119584521, -3.6696833607,2.1461697204\H,3.7394982717,-3.4743260071,3.2347247324\C ,2.646053517,2.1404165407,0.1052758484\C,2.532819929,3.5308038536,0.24 81832321\C,3.735161032,1.6113031759,-0.6041364415\C,3.500051705,4.3774 314748,-0.2928978276\H,1.6870555986,3.9639118461,0.7724458065\C,4.7024 059267,2.4609938589,-1.1357508623\H,3.8179487068,0.5417630483,-0.75701 03122\C,4.5893845172,3.8435571061,-0.9820699173\H,3.4005904344,5.45226 0005,-0.1754356549\H,5.5361988481,2.0372179101,-1.6863238376\H,5.34212 28024,4.5025892851,-1.4039804877\C,-2.992522771,-0.7011677307,1.045335 7199\C,-2.4042184655,-1.4843531903,2.0502289968\C,-4.1207455966,-1.186 1375342,0.3726307674\C,-2.953358337,-2.7166453882,2.3977533035\H,-1.50 28948426,-1.1445493337,2.5530163756\C,-4.6675202614,-2.4204601266,0.72 31605326\H,-4.5593179018,-0.6062506435,-0.4305849773\C,-4.0902879618,- 3.1857907913,1.7364939219\H,-2.4913579471,-3.3118407725,3.1798856709\H ,-5.5420841059,-2.7876078878,0.1948712251\H,-4.5173959858,-4.147465480 7,2.0041107429\C,-3.4341306768,1.8478277368,-0.3079655951\C,-4.6524636 608,2.1279500725,0.3310026422\C,-3.1814079365,2.3858458489,-1.57558614 98\C,-5.6008532846,2.9387234484,-0.2879290492\H,-4.866996418,1.6972067 984,1.3050093738\C,-4.1306654625,3.2048885213,-2.1893406108\H,-2.26060 00321,2.1306341769,-2.0870653983\C,-5.3378960117,3.4817206354,-1.54861 78402\H,-6.5441197137,3.1445614671,0.2091730999\H,-3.9284483188,3.6153 053818,-3.1738089622\H,-6.0775824182,4.1138580845,-2.0309601783\C,1.36 60231565,-0.0869395312,-2.0075626275\C,2.1100348329,-1.2649520124,-1.8 916729333\C,1.7359640851,0.8522343089,-2.9768848385\C,3.2191342782,-1. 4898018411,-2.7147431521\H,1.8417919414,-2.010990786,-1.1512424251\C,2 .8376040057,0.6265812458,-3.8048324554\H,1.1713893747,1.7742654781,-3. 0831715273\C,3.5896722356,-0.5421682964,-3.670176953\H,3.7916674012,-2 .4078317323,-2.6071212858\H,3.1126789451,1.3687090205,-4.5500300732\H, 4.4518023884,-0.7155908292,-4.3081388869\Br,-1.741976895,-0.7278065853 ,-2.5081764609\\Version=ES64L-G16RevA.03\State=1-A\HF=-4657.362407\RMS D=3.629e-09\RMSF=4.098e-06\Dipole=0.5589126,1.4729658,3.0856163\Quadru pole=9.7372141,2.6731148,-12.4103289,-2.7210573,-1.8527578,-10.7722528 \PG=C01 [X(C33H31Br1P2Pd1)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 7 days 11 hours 10 minutes 34.3 seconds. Elapsed time: 0 days 3 hours 45 minutes 7.1 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Thu May 5 19:17:42 2022. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-5,75=-4,82=7,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-37251.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,1.3209799012,1.0395883418,0.7095640636 C,0,0.6751905787,1.9153847726,2.226266144 H,0,0.5553779964,1.1414597955,2.9909988953 H,0,1.4700572697,2.5793832998,2.5783047526 C,0,-0.6482833621,2.6786958941,2.0592119558 H,0,-0.7281829603,3.4048349643,2.8763724981 H,0,-0.647646746,3.2614005873,1.1296851955 C,0,-1.8797702894,1.7611882221,2.1037017251 H,0,-2.7813368971,2.3437054872,2.3103860335 H,0,-1.7735780238,1.0382083181,2.9180989327 P,0,-2.1546094224,0.8300206433,0.5096336643 Pd,0,-0.2319840085,0.3406911014,-0.8081045643 C,0,2.1641420092,-0.3965894564,1.463617496 C,0,3.4169007727,-0.289840186,2.0811020465 C,0,1.4811238128,-1.6216459812,1.4932652899 C,0,3.9809844516,-1.3970874825,2.7148349164 H,0,3.9561007166,0.6514707509,2.0536078903 C,0,2.044528529,-2.7236602254,2.1348788582 H,0,0.5182579205,-1.7083366579,0.9963812695 C,0,3.2960825015,-2.6133153073,2.7437551637 H,0,4.9562328691,-1.3101353501,3.1843007822 H,0,1.5119584521,-3.6696833607,2.1461697204 H,0,3.7394982717,-3.4743260071,3.2347247324 C,0,2.646053517,2.1404165407,0.1052758484 C,0,2.532819929,3.5308038536,0.2481832321 C,0,3.735161032,1.6113031759,-0.6041364415 C,0,3.500051705,4.3774314748,-0.2928978276 H,0,1.6870555986,3.9639118461,0.7724458065 C,0,4.7024059267,2.4609938589,-1.1357508623 H,0,3.8179487068,0.5417630483,-0.7570103122 C,0,4.5893845172,3.8435571061,-0.9820699173 H,0,3.4005904344,5.452260005,-0.1754356549 H,0,5.5361988481,2.0372179101,-1.6863238376 H,0,5.3421228024,4.5025892851,-1.4039804877 C,0,-2.992522771,-0.7011677307,1.0453357199 C,0,-2.4042184655,-1.4843531903,2.0502289968 C,0,-4.1207455966,-1.1861375342,0.3726307674 C,0,-2.953358337,-2.7166453882,2.3977533035 H,0,-1.5028948426,-1.1445493337,2.5530163756 C,0,-4.6675202614,-2.4204601266,0.7231605326 H,0,-4.5593179018,-0.6062506435,-0.4305849773 C,0,-4.0902879618,-3.1857907913,1.7364939219 H,0,-2.4913579471,-3.3118407725,3.1798856709 H,0,-5.5420841059,-2.7876078878,0.1948712251 H,0,-4.5173959858,-4.1474654807,2.0041107429 C,0,-3.4341306768,1.8478277368,-0.3079655951 C,0,-4.6524636608,2.1279500725,0.3310026422 C,0,-3.1814079365,2.3858458489,-1.5755861498 C,0,-5.6008532846,2.9387234484,-0.2879290492 H,0,-4.866996418,1.6972067984,1.3050093738 C,0,-4.1306654625,3.2048885213,-2.1893406108 H,0,-2.2606000321,2.1306341769,-2.0870653983 C,0,-5.3378960117,3.4817206354,-1.5486178402 H,0,-6.5441197137,3.1445614671,0.2091730999 H,0,-3.9284483188,3.6153053818,-3.1738089622 H,0,-6.0775824182,4.1138580845,-2.0309601783 C,0,1.3660231565,-0.0869395312,-2.0075626275 C,0,2.1100348329,-1.2649520124,-1.8916729333 C,0,1.7359640851,0.8522343089,-2.9768848385 C,0,3.2191342782,-1.4898018411,-2.7147431521 H,0,1.8417919414,-2.010990786,-1.1512424251 C,0,2.8376040057,0.6265812458,-3.8048324554 H,0,1.1713893747,1.7742654781,-3.0831715273 C,0,3.5896722356,-0.5421682964,-3.670176953 H,0,3.7916674012,-2.4078317323,-2.6071212858 H,0,3.1126789451,1.3687090205,-4.5500300732 H,0,4.4518023884,-0.7155908292,-4.3081388869 Br,0,-1.741976895,-0.7278065853,-2.5081764609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8667 calculate D2E/DX2 analytically ! ! R2 R(1,12) 2.2811 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.8281 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.8256 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.5369 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.5363 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.8665 calculate D2E/DX2 analytically ! ! R14 R(11,12) 2.3817 calculate D2E/DX2 analytically ! ! R15 R(11,35) 1.8258 calculate D2E/DX2 analytically ! ! R16 R(11,46) 1.828 calculate D2E/DX2 analytically ! ! R17 R(12,57) 2.0433 calculate D2E/DX2 analytically ! ! R18 R(12,68) 2.5124 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4007 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4029 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.3949 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0852 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.3941 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.087 calculate D2E/DX2 analytically ! ! R25 R(16,20) 1.3961 calculate D2E/DX2 analytically ! ! R26 R(16,21) 1.0858 calculate D2E/DX2 analytically ! ! R27 R(18,20) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(18,22) 1.0857 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0858 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.4023 calculate D2E/DX2 analytically ! ! R31 R(24,26) 1.4033 calculate D2E/DX2 analytically ! ! R32 R(25,27) 1.3947 calculate D2E/DX2 analytically ! ! R33 R(25,28) 1.0852 calculate D2E/DX2 analytically ! ! R34 R(26,29) 1.3929 calculate D2E/DX2 analytically ! ! R35 R(26,30) 1.0836 calculate D2E/DX2 analytically ! ! R36 R(27,31) 1.3952 calculate D2E/DX2 analytically ! ! R37 R(27,32) 1.0858 calculate D2E/DX2 analytically ! ! R38 R(29,31) 1.3957 calculate D2E/DX2 analytically ! ! R39 R(29,33) 1.0853 calculate D2E/DX2 analytically ! ! R40 R(31,34) 1.0858 calculate D2E/DX2 analytically ! ! R41 R(35,36) 1.4033 calculate D2E/DX2 analytically ! ! R42 R(35,37) 1.4002 calculate D2E/DX2 analytically ! ! R43 R(36,38) 1.3932 calculate D2E/DX2 analytically ! ! R44 R(36,39) 1.0866 calculate D2E/DX2 analytically ! ! R45 R(37,40) 1.3948 calculate D2E/DX2 analytically ! ! R46 R(37,41) 1.0834 calculate D2E/DX2 analytically ! ! R47 R(38,42) 1.3964 calculate D2E/DX2 analytically ! ! R48 R(38,43) 1.086 calculate D2E/DX2 analytically ! ! R49 R(40,42) 1.3949 calculate D2E/DX2 analytically ! ! R50 R(40,44) 1.0857 calculate D2E/DX2 analytically ! ! R51 R(42,45) 1.0858 calculate D2E/DX2 analytically ! ! R52 R(46,47) 1.404 calculate D2E/DX2 analytically ! ! R53 R(46,48) 1.4001 calculate D2E/DX2 analytically ! ! R54 R(47,49) 1.3928 calculate D2E/DX2 analytically ! ! R55 R(47,50) 1.0864 calculate D2E/DX2 analytically ! ! R56 R(48,51) 1.3959 calculate D2E/DX2 analytically ! ! R57 R(48,52) 1.0838 calculate D2E/DX2 analytically ! ! R58 R(49,53) 1.3976 calculate D2E/DX2 analytically ! ! R59 R(49,54) 1.0859 calculate D2E/DX2 analytically ! ! R60 R(51,53) 1.3945 calculate D2E/DX2 analytically ! ! R61 R(51,55) 1.0856 calculate D2E/DX2 analytically ! ! R62 R(53,56) 1.086 calculate D2E/DX2 analytically ! ! R63 R(57,58) 1.3981 calculate D2E/DX2 analytically ! ! R64 R(57,59) 1.3995 calculate D2E/DX2 analytically ! ! R65 R(58,60) 1.3993 calculate D2E/DX2 analytically ! ! R66 R(58,61) 1.0848 calculate D2E/DX2 analytically ! ! R67 R(59,62) 1.3964 calculate D2E/DX2 analytically ! ! R68 R(59,63) 1.0864 calculate D2E/DX2 analytically ! ! R69 R(60,64) 1.3958 calculate D2E/DX2 analytically ! ! R70 R(60,65) 1.0873 calculate D2E/DX2 analytically ! ! R71 R(62,64) 1.3963 calculate D2E/DX2 analytically ! ! R72 R(62,66) 1.0871 calculate D2E/DX2 analytically ! ! R73 R(64,67) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 116.6672 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 101.1281 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 103.7182 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 110.3479 calculate D2E/DX2 analytically ! ! A5 A(12,1,24) 117.3008 calculate D2E/DX2 analytically ! ! A6 A(13,1,24) 105.9905 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.8907 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 107.1508 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 116.2706 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.4915 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 109.4409 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 111.0529 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 108.1049 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 110.8172 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 112.9856 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 106.2504 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 108.398 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 110.0111 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 110.3859 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 109.7771 calculate D2E/DX2 analytically ! ! A21 A(5,8,11) 113.0318 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.9437 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 107.8123 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 108.6825 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 117.1401 calculate D2E/DX2 analytically ! ! A26 A(8,11,35) 103.6142 calculate D2E/DX2 analytically ! ! A27 A(8,11,46) 101.9631 calculate D2E/DX2 analytically ! ! A28 A(12,11,35) 111.1312 calculate D2E/DX2 analytically ! ! A29 A(12,11,46) 115.5932 calculate D2E/DX2 analytically ! ! A30 A(35,11,46) 106.0777 calculate D2E/DX2 analytically ! ! A31 A(1,12,11) 96.8065 calculate D2E/DX2 analytically ! ! A32 A(1,12,57) 85.5408 calculate D2E/DX2 analytically ! ! A33 A(1,12,68) 171.7631 calculate D2E/DX2 analytically ! ! A34 A(11,12,57) 177.5776 calculate D2E/DX2 analytically ! ! A35 A(11,12,68) 88.6588 calculate D2E/DX2 analytically ! ! A36 A(57,12,68) 89.0724 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 122.3061 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 118.0454 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 119.5152 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 120.0955 calculate D2E/DX2 analytically ! ! A41 A(13,14,17) 119.9557 calculate D2E/DX2 analytically ! ! A42 A(16,14,17) 119.9424 calculate D2E/DX2 analytically ! ! A43 A(13,15,18) 120.2145 calculate D2E/DX2 analytically ! ! A44 A(13,15,19) 119.4229 calculate D2E/DX2 analytically ! ! A45 A(18,15,19) 120.3532 calculate D2E/DX2 analytically ! ! A46 A(14,16,20) 120.1671 calculate D2E/DX2 analytically ! ! A47 A(14,16,21) 119.7393 calculate D2E/DX2 analytically ! ! A48 A(20,16,21) 120.0935 calculate D2E/DX2 analytically ! ! A49 A(15,18,20) 120.0336 calculate D2E/DX2 analytically ! ! A50 A(15,18,22) 119.6919 calculate D2E/DX2 analytically ! ! A51 A(20,18,22) 120.2688 calculate D2E/DX2 analytically ! ! A52 A(16,20,18) 119.9722 calculate D2E/DX2 analytically ! ! A53 A(16,20,23) 119.9879 calculate D2E/DX2 analytically ! ! A54 A(18,20,23) 120.039 calculate D2E/DX2 analytically ! ! A55 A(1,24,25) 120.3668 calculate D2E/DX2 analytically ! ! A56 A(1,24,26) 120.2172 calculate D2E/DX2 analytically ! ! A57 A(25,24,26) 119.2106 calculate D2E/DX2 analytically ! ! A58 A(24,25,27) 120.4214 calculate D2E/DX2 analytically ! ! A59 A(24,25,28) 120.5215 calculate D2E/DX2 analytically ! ! A60 A(27,25,28) 119.0543 calculate D2E/DX2 analytically ! ! A61 A(24,26,29) 120.1229 calculate D2E/DX2 analytically ! ! A62 A(24,26,30) 120.1832 calculate D2E/DX2 analytically ! ! A63 A(29,26,30) 119.684 calculate D2E/DX2 analytically ! ! A64 A(25,27,31) 120.0549 calculate D2E/DX2 analytically ! ! A65 A(25,27,32) 119.6974 calculate D2E/DX2 analytically ! ! A66 A(31,27,32) 120.2477 calculate D2E/DX2 analytically ! ! A67 A(26,29,31) 120.4 calculate D2E/DX2 analytically ! ! A68 A(26,29,33) 119.2686 calculate D2E/DX2 analytically ! ! A69 A(31,29,33) 120.3226 calculate D2E/DX2 analytically ! ! A70 A(27,31,29) 119.7801 calculate D2E/DX2 analytically ! ! A71 A(27,31,34) 120.0635 calculate D2E/DX2 analytically ! ! A72 A(29,31,34) 120.1546 calculate D2E/DX2 analytically ! ! A73 A(11,35,36) 119.0614 calculate D2E/DX2 analytically ! ! A74 A(11,35,37) 121.284 calculate D2E/DX2 analytically ! ! A75 A(36,35,37) 119.2433 calculate D2E/DX2 analytically ! ! A76 A(35,36,38) 120.4668 calculate D2E/DX2 analytically ! ! A77 A(35,36,39) 120.3028 calculate D2E/DX2 analytically ! ! A78 A(38,36,39) 119.2197 calculate D2E/DX2 analytically ! ! A79 A(35,37,40) 120.1084 calculate D2E/DX2 analytically ! ! A80 A(35,37,41) 119.7997 calculate D2E/DX2 analytically ! ! A81 A(40,37,41) 120.0861 calculate D2E/DX2 analytically ! ! A82 A(36,38,42) 119.9982 calculate D2E/DX2 analytically ! ! A83 A(36,38,43) 119.7846 calculate D2E/DX2 analytically ! ! A84 A(42,38,43) 120.2165 calculate D2E/DX2 analytically ! ! A85 A(37,40,42) 120.3906 calculate D2E/DX2 analytically ! ! A86 A(37,40,44) 119.5221 calculate D2E/DX2 analytically ! ! A87 A(42,40,44) 120.0849 calculate D2E/DX2 analytically ! ! A88 A(38,42,40) 119.7748 calculate D2E/DX2 analytically ! ! A89 A(38,42,45) 120.0748 calculate D2E/DX2 analytically ! ! A90 A(40,42,45) 120.1478 calculate D2E/DX2 analytically ! ! A91 A(11,46,47) 120.994 calculate D2E/DX2 analytically ! ! A92 A(11,46,48) 119.5095 calculate D2E/DX2 analytically ! ! A93 A(47,46,48) 119.4744 calculate D2E/DX2 analytically ! ! A94 A(46,47,49) 120.318 calculate D2E/DX2 analytically ! ! A95 A(46,47,50) 120.0194 calculate D2E/DX2 analytically ! ! A96 A(49,47,50) 119.6533 calculate D2E/DX2 analytically ! ! A97 A(46,48,51) 120.0532 calculate D2E/DX2 analytically ! ! A98 A(46,48,52) 119.3508 calculate D2E/DX2 analytically ! ! A99 A(51,48,52) 120.5584 calculate D2E/DX2 analytically ! ! A100 A(47,49,53) 119.9269 calculate D2E/DX2 analytically ! ! A101 A(47,49,54) 119.8936 calculate D2E/DX2 analytically ! ! A102 A(53,49,54) 120.1792 calculate D2E/DX2 analytically ! ! A103 A(48,51,53) 120.2099 calculate D2E/DX2 analytically ! ! A104 A(48,51,55) 119.5952 calculate D2E/DX2 analytically ! ! A105 A(53,51,55) 120.1907 calculate D2E/DX2 analytically ! ! A106 A(49,53,51) 120.014 calculate D2E/DX2 analytically ! ! A107 A(49,53,56) 119.9096 calculate D2E/DX2 analytically ! ! A108 A(51,53,56) 120.0752 calculate D2E/DX2 analytically ! ! A109 A(12,57,58) 122.9466 calculate D2E/DX2 analytically ! ! A110 A(12,57,59) 118.221 calculate D2E/DX2 analytically ! ! A111 A(58,57,59) 118.8286 calculate D2E/DX2 analytically ! ! A112 A(57,58,60) 120.5587 calculate D2E/DX2 analytically ! ! A113 A(57,58,61) 120.295 calculate D2E/DX2 analytically ! ! A114 A(60,58,61) 119.1409 calculate D2E/DX2 analytically ! ! A115 A(57,59,62) 120.7147 calculate D2E/DX2 analytically ! ! A116 A(57,59,63) 119.998 calculate D2E/DX2 analytically ! ! A117 A(62,59,63) 119.283 calculate D2E/DX2 analytically ! ! A118 A(58,60,64) 120.2617 calculate D2E/DX2 analytically ! ! A119 A(58,60,65) 119.6577 calculate D2E/DX2 analytically ! ! A120 A(64,60,65) 120.0807 calculate D2E/DX2 analytically ! ! A121 A(59,62,64) 120.1976 calculate D2E/DX2 analytically ! ! A122 A(59,62,66) 119.7188 calculate D2E/DX2 analytically ! ! A123 A(64,62,66) 120.0818 calculate D2E/DX2 analytically ! ! A124 A(60,64,62) 119.4267 calculate D2E/DX2 analytically ! ! A125 A(60,64,67) 120.2813 calculate D2E/DX2 analytically ! ! A126 A(62,64,67) 120.2908 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 93.388 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,4) -153.2373 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,5) -28.377 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -26.3052 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,4) 87.0695 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,5) -148.0701 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -136.0004 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,4) -22.6257 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,5) 102.2346 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) -8.1281 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,57) 171.2704 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,68) -139.4273 calculate D2E/DX2 analytically ! ! D13 D(13,1,12,11) 106.4925 calculate D2E/DX2 analytically ! ! D14 D(13,1,12,57) -74.109 calculate D2E/DX2 analytically ! ! D15 D(13,1,12,68) -24.8066 calculate D2E/DX2 analytically ! ! D16 D(24,1,12,11) -132.0366 calculate D2E/DX2 analytically ! ! D17 D(24,1,12,57) 47.3619 calculate D2E/DX2 analytically ! ! D18 D(24,1,12,68) 96.6642 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,14) -76.9206 calculate D2E/DX2 analytically ! ! D20 D(2,1,13,15) 98.858 calculate D2E/DX2 analytically ! ! D21 D(12,1,13,14) 158.9684 calculate D2E/DX2 analytically ! ! D22 D(12,1,13,15) -25.253 calculate D2E/DX2 analytically ! ! D23 D(24,1,13,14) 31.0053 calculate D2E/DX2 analytically ! ! D24 D(24,1,13,15) -153.2162 calculate D2E/DX2 analytically ! ! D25 D(2,1,24,25) -33.8869 calculate D2E/DX2 analytically ! ! D26 D(2,1,24,26) 151.362 calculate D2E/DX2 analytically ! ! D27 D(12,1,24,25) 96.3459 calculate D2E/DX2 analytically ! ! D28 D(12,1,24,26) -78.4052 calculate D2E/DX2 analytically ! ! D29 D(13,1,24,25) -139.9455 calculate D2E/DX2 analytically ! ! D30 D(13,1,24,26) 45.3034 calculate D2E/DX2 analytically ! ! D31 D(1,2,5,6) -160.6652 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,7) -44.6072 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,8) 79.3761 calculate D2E/DX2 analytically ! ! D34 D(3,2,5,6) 79.4658 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,7) -164.4762 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,8) -40.493 calculate D2E/DX2 analytically ! ! D37 D(4,2,5,6) -37.8201 calculate D2E/DX2 analytically ! ! D38 D(4,2,5,7) 78.2379 calculate D2E/DX2 analytically ! ! D39 D(4,2,5,8) -157.7788 calculate D2E/DX2 analytically ! ! D40 D(2,5,8,9) 161.4938 calculate D2E/DX2 analytically ! ! D41 D(2,5,8,10) 43.8473 calculate D2E/DX2 analytically ! ! D42 D(2,5,8,11) -77.6696 calculate D2E/DX2 analytically ! ! D43 D(6,5,8,9) 41.7033 calculate D2E/DX2 analytically ! ! D44 D(6,5,8,10) -75.9432 calculate D2E/DX2 analytically ! ! D45 D(6,5,8,11) 162.5399 calculate D2E/DX2 analytically ! ! D46 D(7,5,8,9) -74.0815 calculate D2E/DX2 analytically ! ! D47 D(7,5,8,10) 168.272 calculate D2E/DX2 analytically ! ! D48 D(7,5,8,11) 46.7551 calculate D2E/DX2 analytically ! ! D49 D(5,8,11,12) 28.6239 calculate D2E/DX2 analytically ! ! D50 D(5,8,11,35) 151.3734 calculate D2E/DX2 analytically ! ! D51 D(5,8,11,46) -98.5919 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,12) 150.9113 calculate D2E/DX2 analytically ! ! D53 D(9,8,11,35) -86.3391 calculate D2E/DX2 analytically ! ! D54 D(9,8,11,46) 23.6956 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,12) -93.5083 calculate D2E/DX2 analytically ! ! D56 D(10,8,11,35) 29.2413 calculate D2E/DX2 analytically ! ! D57 D(10,8,11,46) 139.276 calculate D2E/DX2 analytically ! ! D58 D(8,11,12,1) 7.8274 calculate D2E/DX2 analytically ! ! D59 D(8,11,12,57) -157.8362 calculate D2E/DX2 analytically ! ! D60 D(8,11,12,68) -178.3532 calculate D2E/DX2 analytically ! ! D61 D(35,11,12,1) -110.9688 calculate D2E/DX2 analytically ! ! D62 D(35,11,12,57) 83.3677 calculate D2E/DX2 analytically ! ! D63 D(35,11,12,68) 62.8507 calculate D2E/DX2 analytically ! ! D64 D(46,11,12,1) 128.0788 calculate D2E/DX2 analytically ! ! D65 D(46,11,12,57) -37.5848 calculate D2E/DX2 analytically ! ! D66 D(46,11,12,68) -58.1017 calculate D2E/DX2 analytically ! ! D67 D(8,11,35,36) -53.1729 calculate D2E/DX2 analytically ! ! D68 D(8,11,35,37) 134.245 calculate D2E/DX2 analytically ! ! D69 D(12,11,35,36) 73.4678 calculate D2E/DX2 analytically ! ! D70 D(12,11,35,37) -99.1143 calculate D2E/DX2 analytically ! ! D71 D(46,11,35,36) -160.1361 calculate D2E/DX2 analytically ! ! D72 D(46,11,35,37) 27.2818 calculate D2E/DX2 analytically ! ! D73 D(8,11,46,47) -56.1435 calculate D2E/DX2 analytically ! ! D74 D(8,11,46,48) 122.1358 calculate D2E/DX2 analytically ! ! D75 D(12,11,46,47) 175.6491 calculate D2E/DX2 analytically ! ! D76 D(12,11,46,48) -6.0716 calculate D2E/DX2 analytically ! ! D77 D(35,11,46,47) 52.0044 calculate D2E/DX2 analytically ! ! D78 D(35,11,46,48) -129.7163 calculate D2E/DX2 analytically ! ! D79 D(1,12,57,58) 81.9611 calculate D2E/DX2 analytically ! ! D80 D(1,12,57,59) -97.3259 calculate D2E/DX2 analytically ! ! D81 D(11,12,57,58) -112.3162 calculate D2E/DX2 analytically ! ! D82 D(11,12,57,59) 68.3968 calculate D2E/DX2 analytically ! ! D83 D(68,12,57,58) -91.8023 calculate D2E/DX2 analytically ! ! D84 D(68,12,57,59) 88.9107 calculate D2E/DX2 analytically ! ! D85 D(1,13,14,16) 176.0021 calculate D2E/DX2 analytically ! ! D86 D(1,13,14,17) -4.9163 calculate D2E/DX2 analytically ! ! D87 D(15,13,14,16) 0.2836 calculate D2E/DX2 analytically ! ! D88 D(15,13,14,17) 179.3652 calculate D2E/DX2 analytically ! ! D89 D(1,13,15,18) -175.7827 calculate D2E/DX2 analytically ! ! D90 D(1,13,15,19) 5.3283 calculate D2E/DX2 analytically ! ! D91 D(14,13,15,18) 0.1174 calculate D2E/DX2 analytically ! ! D92 D(14,13,15,19) -178.7716 calculate D2E/DX2 analytically ! ! D93 D(13,14,16,20) -0.4075 calculate D2E/DX2 analytically ! ! D94 D(13,14,16,21) 179.4772 calculate D2E/DX2 analytically ! ! D95 D(17,14,16,20) -179.4892 calculate D2E/DX2 analytically ! ! D96 D(17,14,16,21) 0.3955 calculate D2E/DX2 analytically ! ! D97 D(13,15,18,20) -0.3955 calculate D2E/DX2 analytically ! ! D98 D(13,15,18,22) -179.5369 calculate D2E/DX2 analytically ! ! D99 D(19,15,18,20) 178.4831 calculate D2E/DX2 analytically ! ! D100 D(19,15,18,22) -0.6583 calculate D2E/DX2 analytically ! ! D101 D(14,16,20,18) 0.1291 calculate D2E/DX2 analytically ! ! D102 D(14,16,20,23) 179.7767 calculate D2E/DX2 analytically ! ! D103 D(21,16,20,18) -179.7552 calculate D2E/DX2 analytically ! ! D104 D(21,16,20,23) -0.1076 calculate D2E/DX2 analytically ! ! D105 D(15,18,20,16) 0.2724 calculate D2E/DX2 analytically ! ! D106 D(15,18,20,23) -179.375 calculate D2E/DX2 analytically ! ! D107 D(22,18,20,16) 179.4089 calculate D2E/DX2 analytically ! ! D108 D(22,18,20,23) -0.2386 calculate D2E/DX2 analytically ! ! D109 D(1,24,25,27) -175.6415 calculate D2E/DX2 analytically ! ! D110 D(1,24,25,28) 3.7539 calculate D2E/DX2 analytically ! ! D111 D(26,24,25,27) -0.8379 calculate D2E/DX2 analytically ! ! D112 D(26,24,25,28) 178.5575 calculate D2E/DX2 analytically ! ! D113 D(1,24,26,29) 176.0232 calculate D2E/DX2 analytically ! ! D114 D(1,24,26,30) -2.8236 calculate D2E/DX2 analytically ! ! D115 D(25,24,26,29) 1.2116 calculate D2E/DX2 analytically ! ! D116 D(25,24,26,30) -177.6351 calculate D2E/DX2 analytically ! ! D117 D(24,25,27,31) 0.0136 calculate D2E/DX2 analytically ! ! D118 D(24,25,27,32) 179.9875 calculate D2E/DX2 analytically ! ! D119 D(28,25,27,31) -179.3906 calculate D2E/DX2 analytically ! ! D120 D(28,25,27,32) 0.5833 calculate D2E/DX2 analytically ! ! D121 D(24,26,29,31) -0.7671 calculate D2E/DX2 analytically ! ! D122 D(24,26,29,33) -179.6877 calculate D2E/DX2 analytically ! ! D123 D(30,26,29,31) 178.0854 calculate D2E/DX2 analytically ! ! D124 D(30,26,29,33) -0.8352 calculate D2E/DX2 analytically ! ! D125 D(25,27,31,29) 0.4438 calculate D2E/DX2 analytically ! ! D126 D(25,27,31,34) 179.9569 calculate D2E/DX2 analytically ! ! D127 D(32,27,31,29) -179.5299 calculate D2E/DX2 analytically ! ! D128 D(32,27,31,34) -0.0168 calculate D2E/DX2 analytically ! ! D129 D(26,29,31,27) -0.0672 calculate D2E/DX2 analytically ! ! D130 D(26,29,31,34) -179.5798 calculate D2E/DX2 analytically ! ! D131 D(33,29,31,27) 178.8421 calculate D2E/DX2 analytically ! ! D132 D(33,29,31,34) -0.6705 calculate D2E/DX2 analytically ! ! D133 D(11,35,36,38) -174.2315 calculate D2E/DX2 analytically ! ! D134 D(11,35,36,39) 4.5693 calculate D2E/DX2 analytically ! ! D135 D(37,35,36,38) -1.4959 calculate D2E/DX2 analytically ! ! D136 D(37,35,36,39) 177.3049 calculate D2E/DX2 analytically ! ! D137 D(11,35,37,40) 174.047 calculate D2E/DX2 analytically ! ! D138 D(11,35,37,41) -5.0793 calculate D2E/DX2 analytically ! ! D139 D(36,35,37,40) 1.4781 calculate D2E/DX2 analytically ! ! D140 D(36,35,37,41) -177.6482 calculate D2E/DX2 analytically ! ! D141 D(35,36,38,42) 0.5664 calculate D2E/DX2 analytically ! ! D142 D(35,36,38,43) -179.751 calculate D2E/DX2 analytically ! ! D143 D(39,36,38,42) -178.2473 calculate D2E/DX2 analytically ! ! D144 D(39,36,38,43) 1.4353 calculate D2E/DX2 analytically ! ! D145 D(35,37,40,42) -0.5395 calculate D2E/DX2 analytically ! ! D146 D(35,37,40,44) -179.9644 calculate D2E/DX2 analytically ! ! D147 D(41,37,40,42) 178.5842 calculate D2E/DX2 analytically ! ! D148 D(41,37,40,44) -0.8406 calculate D2E/DX2 analytically ! ! D149 D(36,38,42,40) 0.3896 calculate D2E/DX2 analytically ! ! D150 D(36,38,42,45) 179.8006 calculate D2E/DX2 analytically ! ! D151 D(43,38,42,40) -179.2916 calculate D2E/DX2 analytically ! ! D152 D(43,38,42,45) 0.1193 calculate D2E/DX2 analytically ! ! D153 D(37,40,42,38) -0.4036 calculate D2E/DX2 analytically ! ! D154 D(37,40,42,45) -179.8141 calculate D2E/DX2 analytically ! ! D155 D(44,40,42,38) 179.0181 calculate D2E/DX2 analytically ! ! D156 D(44,40,42,45) -0.3925 calculate D2E/DX2 analytically ! ! D157 D(11,46,47,49) 178.0319 calculate D2E/DX2 analytically ! ! D158 D(11,46,47,50) -3.0801 calculate D2E/DX2 analytically ! ! D159 D(48,46,47,49) -0.248 calculate D2E/DX2 analytically ! ! D160 D(48,46,47,50) 178.64 calculate D2E/DX2 analytically ! ! D161 D(11,46,48,51) -177.6546 calculate D2E/DX2 analytically ! ! D162 D(11,46,48,52) 4.5624 calculate D2E/DX2 analytically ! ! D163 D(47,46,48,51) 0.6511 calculate D2E/DX2 analytically ! ! D164 D(47,46,48,52) -177.1319 calculate D2E/DX2 analytically ! ! D165 D(46,47,49,53) -0.2787 calculate D2E/DX2 analytically ! ! D166 D(46,47,49,54) 179.521 calculate D2E/DX2 analytically ! ! D167 D(50,47,49,53) -179.1708 calculate D2E/DX2 analytically ! ! D168 D(50,47,49,54) 0.6289 calculate D2E/DX2 analytically ! ! D169 D(46,48,51,53) -0.5297 calculate D2E/DX2 analytically ! ! D170 D(46,48,51,55) -179.7893 calculate D2E/DX2 analytically ! ! D171 D(52,48,51,53) 177.2262 calculate D2E/DX2 analytically ! ! D172 D(52,48,51,55) -2.0334 calculate D2E/DX2 analytically ! ! D173 D(47,49,53,51) 0.4042 calculate D2E/DX2 analytically ! ! D174 D(47,49,53,56) 179.9995 calculate D2E/DX2 analytically ! ! D175 D(54,49,53,51) -179.3949 calculate D2E/DX2 analytically ! ! D176 D(54,49,53,56) 0.2004 calculate D2E/DX2 analytically ! ! D177 D(48,51,53,49) -0.0004 calculate D2E/DX2 analytically ! ! D178 D(48,51,53,56) -179.595 calculate D2E/DX2 analytically ! ! D179 D(55,51,53,49) 179.2548 calculate D2E/DX2 analytically ! ! D180 D(55,51,53,56) -0.3399 calculate D2E/DX2 analytically ! ! D181 D(12,57,58,60) -178.1698 calculate D2E/DX2 analytically ! ! D182 D(12,57,58,61) 0.9693 calculate D2E/DX2 analytically ! ! D183 D(59,57,58,60) 1.1131 calculate D2E/DX2 analytically ! ! D184 D(59,57,58,61) -179.7479 calculate D2E/DX2 analytically ! ! D185 D(12,57,59,62) 178.5856 calculate D2E/DX2 analytically ! ! D186 D(12,57,59,63) -0.659 calculate D2E/DX2 analytically ! ! D187 D(58,57,59,62) -0.7314 calculate D2E/DX2 analytically ! ! D188 D(58,57,59,63) -179.976 calculate D2E/DX2 analytically ! ! D189 D(57,58,60,64) -0.4919 calculate D2E/DX2 analytically ! ! D190 D(57,58,60,65) 179.5511 calculate D2E/DX2 analytically ! ! D191 D(61,58,60,64) -179.6408 calculate D2E/DX2 analytically ! ! D192 D(61,58,60,65) 0.4021 calculate D2E/DX2 analytically ! ! D193 D(57,59,62,64) -0.2768 calculate D2E/DX2 analytically ! ! D194 D(57,59,62,66) -179.7826 calculate D2E/DX2 analytically ! ! D195 D(63,59,62,64) 178.9732 calculate D2E/DX2 analytically ! ! D196 D(63,59,62,66) -0.5326 calculate D2E/DX2 analytically ! ! D197 D(58,60,64,62) -0.5265 calculate D2E/DX2 analytically ! ! D198 D(58,60,64,67) 179.8877 calculate D2E/DX2 analytically ! ! D199 D(65,60,64,62) 179.4303 calculate D2E/DX2 analytically ! ! D200 D(65,60,64,67) -0.1555 calculate D2E/DX2 analytically ! ! D201 D(59,62,64,60) 0.9072 calculate D2E/DX2 analytically ! ! D202 D(59,62,64,67) -179.5071 calculate D2E/DX2 analytically ! ! D203 D(66,62,64,60) -179.5888 calculate D2E/DX2 analytically ! ! D204 D(66,62,64,67) -0.0031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C33H31BrP2Pd Framework group C1[X(C33H31BrP2Pd)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.486949 -0.199210 -1.135804 2 6 0 -0.824366 -0.402959 -2.868986 3 1 0 -0.639527 -1.474429 -2.995149 4 1 0 -1.634919 -0.144585 -3.556652 5 6 0 0.454987 0.379837 -3.204574 6 1 0 0.532667 0.454008 -4.295389 7 1 0 0.391596 1.409252 -2.830607 8 6 0 1.728368 -0.295312 -2.672563 9 1 0 2.609339 0.090281 -3.192252 10 1 0 1.687171 -1.370800 -2.869659 11 15 0 1.984323 -0.032229 -0.842553 12 46 0 0.037021 0.276571 0.493495 13 6 0 -2.233138 -1.843103 -0.847803 14 6 0 -3.464765 -2.213770 -1.402589 15 6 0 -1.493588 -2.784104 -0.115861 16 6 0 -3.952223 -3.508165 -1.221668 17 1 0 -4.047559 -1.488692 -1.961312 18 6 0 -1.980306 -4.079181 0.055629 19 1 0 -0.547608 -2.489173 0.330970 20 6 0 -3.211228 -4.441659 -0.494583 21 1 0 -4.911632 -3.786792 -1.647074 22 1 0 -1.404536 -4.798412 0.630011 23 1 0 -3.595120 -5.447361 -0.352463 24 6 0 -2.883794 0.958413 -1.339619 25 6 0 -2.829528 1.971395 -2.307785 26 6 0 -3.973807 0.912370 -0.456934 27 6 0 -3.854993 2.911712 -2.404272 28 1 0 -1.985114 2.040996 -2.985923 29 6 0 -4.999061 1.849282 -0.562768 30 1 0 -4.012896 0.159785 0.321672 31 6 0 -4.944231 2.849476 -1.534610 32 1 0 -3.800869 3.691214 -3.158191 33 1 0 -5.832971 1.803904 0.130387 34 1 0 -5.742327 3.581892 -1.609148 35 6 0 2.912140 -1.515632 -0.320743 36 6 0 2.399829 -2.784506 -0.631853 37 6 0 4.034812 -1.416119 0.510111 38 6 0 3.018328 -3.934515 -0.146250 39 1 0 1.503807 -2.880212 -1.239003 40 6 0 4.651160 -2.569714 0.994590 41 1 0 4.414832 -0.440091 0.787105 42 6 0 4.149401 -3.829058 0.665860 43 1 0 2.614818 -4.911045 -0.397251 44 1 0 5.520752 -2.481466 1.638617 45 1 0 4.630501 -4.724401 1.047648 46 6 0 3.182970 1.347771 -0.822133 47 6 0 4.410770 1.248954 -1.495800 48 6 0 2.856987 2.534546 -0.154679 49 6 0 5.296112 2.324107 -1.505174 50 1 0 4.682359 0.324644 -1.997941 51 6 0 3.743013 3.613078 -0.173220 52 1 0 1.929935 2.592547 0.403749 53 6 0 4.959949 3.509926 -0.846267 54 1 0 6.247310 2.237442 -2.021838 55 1 0 3.484253 4.528561 0.349700 56 1 0 5.650487 4.348072 -0.853749 57 6 0 -1.584545 0.580786 1.698971 58 6 0 -2.268288 -0.462013 2.331239 59 6 0 -2.034582 1.892902 1.884193 60 6 0 -3.396702 -0.200047 3.116199 61 1 0 -1.937513 -1.487686 2.207353 62 6 0 -3.155700 2.157680 2.673505 63 1 0 -1.517747 2.717602 1.401561 64 6 0 -3.847191 1.110158 3.285266 65 1 0 -3.921614 -1.022899 3.595300 66 1 0 -3.493298 3.182793 2.803543 67 1 0 -4.724326 1.313734 3.893155 68 35 0 1.528155 0.571012 2.493954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1143042 0.0701057 0.0637395 Basis read from chk: "/tmp/Gau-37251.chk" (5D, 7F) Pseudo-potential data read from chk file. There are 752 symmetry adapted cartesian basis functions of A symmetry. There are 710 symmetry adapted basis functions of A symmetry. 710 basis functions, 1387 primitive gaussians, 752 cartesian basis functions 156 alpha electrons 156 beta electrons nuclear repulsion energy 5593.0067165021 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 5592.7847447266 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 710 RedAO= T EigKep= 4.83D-04 NBF= 710 NBsUse= 710 1.00D-06 EigRej= -1.00D+00 NBFU= 710 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/tmp/Gau-37251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. SCF Done: E(RB3LYP) = -4657.36240700 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0200 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 710 NBasis= 710 NAE= 156 NBE= 156 NFC= 0 NFV= 0 NROrb= 710 NOA= 156 NOB= 156 NVA= 554 NVB= 554 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 69 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 207 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 206 vectors produced by pass 0 Test12= 8.64D-14 1.00D-09 XBig12= 6.07D+02 6.04D+00. AX will form 96 AO Fock derivatives at one time. 204 vectors produced by pass 1 Test12= 8.64D-14 1.00D-09 XBig12= 1.10D+02 1.55D+00. 204 vectors produced by pass 2 Test12= 8.64D-14 1.00D-09 XBig12= 1.32D+00 1.27D-01. 204 vectors produced by pass 3 Test12= 8.64D-14 1.00D-09 XBig12= 8.06D-03 6.85D-03. 204 vectors produced by pass 4 Test12= 8.64D-14 1.00D-09 XBig12= 2.07D-05 3.18D-04. 190 vectors produced by pass 5 Test12= 8.64D-14 1.00D-09 XBig12= 2.67D-08 1.22D-05. 19 vectors produced by pass 6 Test12= 8.64D-14 1.00D-09 XBig12= 2.79D-11 4.12D-07. 3 vectors produced by pass 7 Test12= 8.64D-14 1.00D-09 XBig12= 2.64D-14 1.19D-08. 2 vectors produced by pass 8 Test12= 8.64D-14 1.00D-09 XBig12= 1.66D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1236 with 207 vectors. Isotropic polarizability for W= 0.000000 441.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.57432 -77.11475 -77.09653 -61.65967 -56.22787 Alpha occ. eigenvalues -- -56.22598 -56.22595 -10.20837 -10.20635 -10.20549 Alpha occ. eigenvalues -- -10.20279 -10.20230 -10.20066 -10.20066 -10.20047 Alpha occ. eigenvalues -- -10.19957 -10.19954 -10.19829 -10.19653 -10.19596 Alpha occ. eigenvalues -- -10.19595 -10.19499 -10.19441 -10.19375 -10.19276 Alpha occ. eigenvalues -- -10.19222 -10.19183 -10.19082 -10.18983 -10.18829 Alpha occ. eigenvalues -- -10.18827 -10.18763 -10.18676 -10.18594 -10.16024 Alpha occ. eigenvalues -- -10.15912 -10.15906 -10.15814 -10.15365 -10.15333 Alpha occ. eigenvalues -- -8.43010 -6.59235 -6.57546 -6.44233 -6.43608 Alpha occ. eigenvalues -- -6.43545 -4.75403 -4.75399 -4.75142 -4.73726 Alpha occ. eigenvalues -- -4.73715 -4.73388 -3.34924 -2.56264 -2.56102 Alpha occ. eigenvalues -- -2.56052 -2.55556 -2.55555 -2.07866 -2.07587 Alpha occ. eigenvalues -- -2.04853 -0.86952 -0.86108 -0.86084 -0.85378 Alpha occ. eigenvalues -- -0.82025 -0.81931 -0.78220 -0.76780 -0.75828 Alpha occ. eigenvalues -- -0.75440 -0.75082 -0.74894 -0.74820 -0.74379 Alpha occ. eigenvalues -- -0.71929 -0.71369 -0.70830 -0.66803 -0.64938 Alpha occ. eigenvalues -- -0.63788 -0.61866 -0.61309 -0.61053 -0.60924 Alpha occ. eigenvalues -- -0.60609 -0.60014 -0.59758 -0.57188 -0.56894 Alpha occ. eigenvalues -- -0.56226 -0.55923 -0.52764 -0.52038 -0.51517 Alpha occ. eigenvalues -- -0.50578 -0.48499 -0.47965 -0.47246 -0.46527 Alpha occ. eigenvalues -- -0.46144 -0.45941 -0.45612 -0.45336 -0.45044 Alpha occ. eigenvalues -- -0.44892 -0.44463 -0.43773 -0.43313 -0.42661 Alpha occ. eigenvalues -- -0.42376 -0.42313 -0.42270 -0.41507 -0.41370 Alpha occ. eigenvalues -- -0.40568 -0.40380 -0.39098 -0.38940 -0.38349 Alpha occ. eigenvalues -- -0.38063 -0.37511 -0.37306 -0.36971 -0.36501 Alpha occ. eigenvalues -- -0.36351 -0.35863 -0.35598 -0.35049 -0.34839 Alpha occ. eigenvalues -- -0.34749 -0.34297 -0.33962 -0.33776 -0.32871 Alpha occ. eigenvalues -- -0.32781 -0.32615 -0.31492 -0.29470 -0.27872 Alpha occ. eigenvalues -- -0.27320 -0.27018 -0.26754 -0.26559 -0.26063 Alpha occ. eigenvalues -- -0.25797 -0.25694 -0.25648 -0.25125 -0.23805 Alpha occ. eigenvalues -- -0.23284 -0.22039 -0.21976 -0.20742 -0.20140 Alpha occ. eigenvalues -- -0.19205 Alpha virt. eigenvalues -- -0.03823 -0.03076 -0.02718 -0.01962 -0.01798 Alpha virt. eigenvalues -- -0.01485 -0.00891 -0.00691 -0.00037 0.01525 Alpha virt. eigenvalues -- 0.02701 0.03029 0.04524 0.05079 0.07040 Alpha virt. eigenvalues -- 0.07447 0.07511 0.08278 0.08733 0.09202 Alpha virt. eigenvalues -- 0.09680 0.09891 0.10340 0.11059 0.11290 Alpha virt. eigenvalues -- 0.12297 0.12694 0.13124 0.13456 0.13581 Alpha virt. eigenvalues -- 0.14039 0.14476 0.14717 0.14971 0.15215 Alpha virt. eigenvalues -- 0.15448 0.15806 0.16322 0.16582 0.16998 Alpha virt. eigenvalues -- 0.17243 0.17627 0.17850 0.18194 0.18574 Alpha virt. eigenvalues -- 0.19087 0.19251 0.19506 0.19720 0.20015 Alpha virt. eigenvalues -- 0.20368 0.20979 0.21123 0.21424 0.22277 Alpha virt. eigenvalues -- 0.22818 0.23348 0.23913 0.24276 0.25811 Alpha virt. eigenvalues -- 0.27043 0.27358 0.28234 0.28605 0.29021 Alpha virt. eigenvalues -- 0.29488 0.29971 0.30023 0.30503 0.30648 Alpha virt. eigenvalues -- 0.30936 0.31163 0.31612 0.32231 0.32371 Alpha virt. eigenvalues -- 0.32673 0.33256 0.33734 0.34706 0.35268 Alpha virt. eigenvalues -- 0.36842 0.38325 0.39130 0.39718 0.40529 Alpha virt. eigenvalues -- 0.41289 0.42421 0.42929 0.43477 0.44643 Alpha virt. eigenvalues -- 0.45903 0.47352 0.47941 0.48598 0.49428 Alpha virt. eigenvalues -- 0.50509 0.50937 0.51280 0.51453 0.52212 Alpha virt. eigenvalues -- 0.52690 0.52979 0.53414 0.53572 0.53818 Alpha virt. eigenvalues -- 0.54337 0.54416 0.54857 0.54906 0.55391 Alpha virt. eigenvalues -- 0.55416 0.55576 0.55822 0.56157 0.56469 Alpha virt. eigenvalues -- 0.56788 0.56914 0.57144 0.57300 0.57568 Alpha virt. eigenvalues -- 0.57712 0.57987 0.58074 0.58908 0.59088 Alpha virt. eigenvalues -- 0.59537 0.59786 0.59951 0.60345 0.60500 Alpha virt. eigenvalues -- 0.60666 0.60755 0.60954 0.61059 0.61176 Alpha virt. eigenvalues -- 0.61463 0.61626 0.61772 0.62064 0.62376 Alpha virt. eigenvalues -- 0.62483 0.62956 0.63342 0.63903 0.64001 Alpha virt. eigenvalues -- 0.64598 0.64902 0.65077 0.65857 0.66060 Alpha virt. eigenvalues -- 0.66697 0.66736 0.67168 0.67643 0.68950 Alpha virt. eigenvalues -- 0.69025 0.69455 0.70766 0.70983 0.72044 Alpha virt. eigenvalues -- 0.72501 0.73771 0.73974 0.75068 0.75183 Alpha virt. eigenvalues -- 0.75738 0.76478 0.77930 0.78262 0.79171 Alpha virt. eigenvalues -- 0.79631 0.80288 0.80620 0.80972 0.81084 Alpha virt. eigenvalues -- 0.81726 0.81791 0.82066 0.82147 0.82373 Alpha virt. eigenvalues -- 0.82636 0.82642 0.83022 0.83497 0.83849 Alpha virt. eigenvalues -- 0.84199 0.84339 0.84835 0.84959 0.85238 Alpha virt. eigenvalues -- 0.85465 0.86057 0.86486 0.86784 0.87139 Alpha virt. eigenvalues -- 0.87679 0.88240 0.88679 0.88859 0.89097 Alpha virt. eigenvalues -- 0.89762 0.90260 0.90736 0.91281 0.91576 Alpha virt. eigenvalues -- 0.91847 0.92236 0.92369 0.92994 0.93506 Alpha virt. eigenvalues -- 0.94308 0.94756 0.95194 0.95375 0.95506 Alpha virt. eigenvalues -- 0.96121 0.96283 0.96460 0.97224 0.97815 Alpha virt. eigenvalues -- 0.98131 0.98672 0.98891 0.99478 1.00150 Alpha virt. eigenvalues -- 1.00748 1.01424 1.02022 1.02503 1.03289 Alpha virt. eigenvalues -- 1.03951 1.04243 1.05008 1.05721 1.06168 Alpha virt. eigenvalues -- 1.07021 1.07165 1.08457 1.08895 1.09031 Alpha virt. eigenvalues -- 1.10519 1.10595 1.11421 1.12683 1.12807 Alpha virt. eigenvalues -- 1.13329 1.14227 1.14553 1.14906 1.15816 Alpha virt. eigenvalues -- 1.16975 1.17214 1.17688 1.19222 1.19521 Alpha virt. eigenvalues -- 1.20890 1.21645 1.22325 1.23114 1.24119 Alpha virt. eigenvalues -- 1.24748 1.25254 1.25691 1.26499 1.27554 Alpha virt. eigenvalues -- 1.28189 1.28984 1.30278 1.30838 1.31824 Alpha virt. eigenvalues -- 1.32939 1.33045 1.34593 1.34663 1.35539 Alpha virt. eigenvalues -- 1.35884 1.36753 1.37276 1.38443 1.38997 Alpha virt. eigenvalues -- 1.39450 1.39807 1.40127 1.40275 1.40481 Alpha virt. eigenvalues -- 1.40925 1.41480 1.41631 1.41789 1.42024 Alpha virt. eigenvalues -- 1.42260 1.42595 1.42997 1.43854 1.43905 Alpha virt. eigenvalues -- 1.44965 1.45468 1.45688 1.46230 1.46872 Alpha virt. eigenvalues -- 1.47141 1.48112 1.49809 1.51061 1.52326 Alpha virt. eigenvalues -- 1.55003 1.56252 1.58125 1.59103 1.60063 Alpha virt. eigenvalues -- 1.62174 1.65245 1.67222 1.71138 1.73158 Alpha virt. eigenvalues -- 1.75862 1.76789 1.77311 1.78131 1.78249 Alpha virt. eigenvalues -- 1.79296 1.79501 1.80157 1.80565 1.80983 Alpha virt. eigenvalues -- 1.81401 1.82213 1.82389 1.82612 1.83288 Alpha virt. eigenvalues -- 1.84045 1.84972 1.85729 1.86522 1.87018 Alpha virt. eigenvalues -- 1.87332 1.88064 1.88872 1.89757 1.91648 Alpha virt. eigenvalues -- 1.92170 1.92916 1.93263 1.93703 1.94199 Alpha virt. eigenvalues -- 1.95056 1.95532 1.96106 1.96204 1.96727 Alpha virt. eigenvalues -- 1.97480 1.97918 1.98124 1.98456 1.98629 Alpha virt. eigenvalues -- 1.99021 1.99369 1.99583 1.99659 2.00438 Alpha virt. eigenvalues -- 2.01567 2.01919 2.02167 2.02799 2.03211 Alpha virt. eigenvalues -- 2.03700 2.04044 2.05511 2.05759 2.06033 Alpha virt. eigenvalues -- 2.06983 2.07005 2.07498 2.08458 2.09015 Alpha virt. eigenvalues -- 2.09273 2.09785 2.10218 2.10728 2.11477 Alpha virt. eigenvalues -- 2.11867 2.11998 2.12885 2.13457 2.14899 Alpha virt. eigenvalues -- 2.15757 2.16391 2.17630 2.18474 2.21122 Alpha virt. eigenvalues -- 2.23319 2.26746 2.27601 2.28180 2.28390 Alpha virt. eigenvalues -- 2.28593 2.29475 2.29640 2.30017 2.30508 Alpha virt. eigenvalues -- 2.30820 2.32957 2.34186 2.35404 2.35746 Alpha virt. eigenvalues -- 2.36166 2.36252 2.36695 2.36923 2.37084 Alpha virt. eigenvalues -- 2.37145 2.37282 2.37481 2.37828 2.37856 Alpha virt. eigenvalues -- 2.38230 2.40157 2.40345 2.41069 2.41197 Alpha virt. eigenvalues -- 2.41414 2.41553 2.42171 2.43305 2.43604 Alpha virt. eigenvalues -- 2.44497 2.44601 2.44732 2.45271 2.46059 Alpha virt. eigenvalues -- 2.47132 2.47304 2.47689 2.48041 2.48405 Alpha virt. eigenvalues -- 2.49347 2.50235 2.50825 2.51161 2.51617 Alpha virt. eigenvalues -- 2.51740 2.52176 2.52393 2.52570 2.52635 Alpha virt. eigenvalues -- 2.52817 2.53152 2.53434 2.53799 2.55301 Alpha virt. eigenvalues -- 2.56030 2.56767 2.57959 2.58573 2.58885 Alpha virt. eigenvalues -- 2.59555 2.59653 2.59959 2.60215 2.60607 Alpha virt. eigenvalues -- 2.61105 2.61326 2.61677 2.61799 2.62058 Alpha virt. eigenvalues -- 2.62298 2.62380 2.63092 2.63662 2.64149 Alpha virt. eigenvalues -- 2.64241 2.65101 2.65736 2.65786 2.66403 Alpha virt. eigenvalues -- 2.68116 2.68242 2.68463 2.69138 2.72183 Alpha virt. eigenvalues -- 2.72298 2.72745 2.73235 2.73533 2.73817 Alpha virt. eigenvalues -- 2.74552 2.75336 2.75884 2.76792 2.77048 Alpha virt. eigenvalues -- 2.78171 2.79363 2.80130 2.80862 2.82391 Alpha virt. eigenvalues -- 2.82723 2.82886 2.83234 2.86535 2.87474 Alpha virt. eigenvalues -- 2.88363 2.95550 2.96598 2.96726 2.97241 Alpha virt. eigenvalues -- 3.00039 3.04875 3.05949 3.06697 3.07760 Alpha virt. eigenvalues -- 3.09629 3.18172 3.19098 3.19489 3.19727 Alpha virt. eigenvalues -- 3.20789 3.22973 3.23440 3.23550 3.23857 Alpha virt. eigenvalues -- 3.24946 3.25929 3.26162 3.26349 3.26686 Alpha virt. eigenvalues -- 3.26857 3.28836 3.30628 3.31828 3.32283 Alpha virt. eigenvalues -- 3.33127 3.33313 3.33512 3.35504 3.39859 Alpha virt. eigenvalues -- 3.41335 3.42107 3.42613 3.42653 3.45030 Alpha virt. eigenvalues -- 3.46998 3.51830 3.52557 3.52735 3.53031 Alpha virt. eigenvalues -- 3.54678 3.55324 3.89393 3.89998 3.90086 Alpha virt. eigenvalues -- 3.90511 3.92348 8.72411 11.15879 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.672256 2 C -0.385383 3 H 0.137178 4 H 0.136676 5 C -0.197424 6 H 0.108962 7 H 0.134238 8 C -0.391162 9 H 0.133755 10 H 0.123189 11 P 0.659794 12 Pd -0.495548 13 C -0.118865 14 C -0.095945 15 C -0.119492 16 C -0.082206 17 H 0.103544 18 C -0.083729 19 H 0.153756 20 C -0.083691 21 H 0.094284 22 H 0.100532 23 H 0.095098 24 C -0.119768 25 C -0.109095 26 C -0.084065 27 C -0.082344 28 H 0.086065 29 C -0.080718 30 H 0.124676 31 C -0.085449 32 H 0.090257 33 H 0.097227 34 H 0.091969 35 C -0.104292 36 C -0.114684 37 C -0.081902 38 C -0.082580 39 H 0.080803 40 C -0.077513 41 H 0.119423 42 C -0.084312 43 H 0.086286 44 H 0.094020 45 H 0.089531 46 C -0.139110 47 C -0.096181 48 C -0.082292 49 C -0.085842 50 H 0.096416 51 C -0.082636 52 H 0.153932 53 C -0.083196 54 H 0.089834 55 H 0.098121 56 H 0.091964 57 C -0.055142 58 C -0.106210 59 C -0.083111 60 C -0.074151 61 H 0.083926 62 C -0.065376 63 H 0.088328 64 C -0.106698 65 H 0.070629 66 H 0.070052 67 H 0.070717 68 Br -0.307322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.672256 2 C -0.111530 5 C 0.045776 8 C -0.134218 11 P 0.659794 12 Pd -0.495548 13 C -0.118865 14 C 0.007599 15 C 0.034264 16 C 0.012077 18 C 0.016803 20 C 0.011406 24 C -0.119768 25 C -0.023030 26 C 0.040611 27 C 0.007913 29 C 0.016509 31 C 0.006519 35 C -0.104292 36 C -0.033881 37 C 0.037522 38 C 0.003706 40 C 0.016507 42 C 0.005219 46 C -0.139110 47 C 0.000235 48 C 0.071640 49 C 0.003992 51 C 0.015485 53 C 0.008767 57 C -0.055142 58 C -0.022284 59 C 0.005217 60 C -0.003522 62 C 0.004675 64 C -0.035982 68 Br -0.307322 APT charges: 1 1 P 1.248155 2 C -0.228510 3 H -0.010484 4 H -0.025014 5 C 0.125453 6 H -0.074006 7 H 0.001949 8 C -0.228977 9 H -0.021721 10 H -0.010409 11 P 1.110032 12 Pd -0.202242 13 C -0.281261 14 C -0.041830 15 C -0.054675 16 C -0.017500 17 H 0.045003 18 C -0.028725 19 H 0.061140 20 C 0.009541 21 H 0.007493 22 H 0.022554 23 H 0.013483 24 C -0.238542 25 C -0.039407 26 C -0.048140 27 C -0.008335 28 H 0.029898 29 C -0.013522 30 H 0.062130 31 C 0.000978 32 H 0.008996 33 H 0.022748 34 H 0.011877 35 C -0.230397 36 C -0.061317 37 C -0.063441 38 C -0.018751 39 H 0.023733 40 C 0.016029 41 H 0.056085 42 C -0.016239 43 H 0.010888 44 H 0.010664 45 H 0.010101 46 C -0.305041 47 C -0.024262 48 C -0.035367 49 C -0.053281 50 H 0.038485 51 C -0.014347 52 H 0.077529 53 C 0.011012 54 H 0.001845 55 H 0.016895 56 H 0.009408 57 C 0.286868 58 C -0.217638 59 C -0.208723 60 C 0.026534 61 H 0.037192 62 C 0.023764 63 H 0.034152 64 C -0.070613 65 H -0.021993 66 H -0.019588 67 H -0.002678 68 Br -0.535641 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.248155 2 C -0.264008 5 C 0.053397 8 C -0.261108 11 P 1.110032 12 Pd -0.202242 13 C -0.281261 14 C 0.003173 15 C 0.006465 16 C -0.010007 18 C -0.006171 20 C 0.023024 24 C -0.238542 25 C -0.009509 26 C 0.013991 27 C 0.000661 29 C 0.009226 31 C 0.012855 35 C -0.230397 36 C -0.037583 37 C -0.007356 38 C -0.007863 40 C 0.026693 42 C -0.006138 46 C -0.305041 47 C 0.014223 48 C 0.042162 49 C -0.051436 51 C 0.002548 53 C 0.020420 57 C 0.286868 58 C -0.180446 59 C -0.174570 60 C 0.004541 62 C 0.004176 64 C -0.073291 68 Br -0.535641 Electronic spatial extent (au): = 19259.6284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2889 Y= -1.9574 Z= -8.4884 Tot= 8.8060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.9651 YY= -229.7609 ZZ= -262.9833 XY= 1.5420 XZ= -3.7590 YZ= -6.5650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9380 YY= 10.1422 ZZ= -23.0802 XY= 1.5420 XZ= -3.7590 YZ= -6.5650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.0109 YYY= -5.6495 ZZZ= 24.0933 XYY= 10.2901 XXY= 33.7236 XXZ= 18.8595 XZZ= -0.4070 YZZ= 8.8977 YYZ= 36.2525 XYZ= -10.8334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13359.1945 YYYY= -6518.9292 ZZZZ= -4777.3459 XXXY= 68.7007 XXXZ= 78.7062 YYYX= 132.7705 YYYZ= -18.8070 ZZZX= 75.7062 ZZZY= -18.7398 XXYY= -3099.3173 XXZZ= -3105.4452 YYZZ= -1985.3642 XXYZ= -89.1791 YYXZ= 139.4265 ZZXY= -42.9160 N-N= 5.592784744727D+03 E-N=-2.218944990937D+04 KE= 4.565861768524D+03 Exact polarizability: 515.983 -9.827 460.821 -10.843 -16.418 347.224 Approx polarizability: 769.167 -15.844 766.258 -8.967 -29.425 597.510 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 181724 LenC2= 25045 LenP2D= 76381. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Full mass-weighted force constant matrix: Low frequencies --- -6.8312 -0.0051 -0.0034 -0.0032 5.4323 6.1609 Low frequencies --- 8.1628 21.2686 22.9931 Diagonal vibrational polarizability: 46.1419481 141.6713014 49.9182292 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 7.3528 20.7320 22.9092 Red. masses -- 6.0924 5.4319 4.8377 Frc consts -- 0.0002 0.0014 0.0015 IR Inten -- 0.2278 0.1193 0.0964 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 0.00 2 6 0.00 -0.03 0.01 -0.02 0.07 -0.02 0.01 -0.04 0.01 3 1 -0.02 -0.04 0.02 -0.09 0.07 -0.08 0.04 -0.04 0.04 4 1 0.01 -0.02 -0.00 -0.00 0.17 -0.01 -0.00 -0.09 0.00 5 6 0.02 -0.06 0.01 0.04 -0.00 0.01 -0.02 -0.01 -0.01 6 1 0.03 -0.08 0.00 0.06 0.00 0.01 -0.03 -0.01 -0.01 7 1 0.04 -0.06 -0.01 0.09 -0.00 0.02 -0.04 -0.01 -0.01 8 6 0.00 -0.08 0.02 -0.01 -0.09 0.02 0.01 0.03 -0.02 9 1 0.02 -0.12 0.01 0.02 -0.18 0.01 -0.01 0.08 -0.01 10 1 -0.02 -0.09 0.06 -0.10 -0.09 0.06 0.05 0.03 -0.05 11 15 0.00 -0.04 0.02 -0.00 -0.04 0.01 -0.00 0.01 -0.01 12 46 -0.00 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 13 6 -0.05 0.01 -0.01 0.01 0.01 -0.06 -0.03 -0.01 0.00 14 6 -0.07 0.06 -0.00 0.04 0.00 -0.11 -0.08 0.04 0.07 15 6 -0.08 -0.01 -0.01 0.00 -0.00 -0.06 -0.01 -0.04 -0.06 16 6 -0.11 0.07 -0.00 0.05 -0.01 -0.16 -0.10 0.05 0.08 17 1 -0.05 0.08 0.00 0.05 0.01 -0.11 -0.09 0.06 0.12 18 6 -0.12 0.00 -0.02 0.01 -0.01 -0.11 -0.04 -0.03 -0.05 19 1 -0.07 -0.04 -0.02 -0.02 0.00 -0.02 0.02 -0.08 -0.11 20 6 -0.14 0.04 -0.01 0.04 -0.02 -0.16 -0.08 0.01 0.02 21 1 -0.12 0.10 -0.00 0.07 -0.02 -0.20 -0.14 0.08 0.14 22 1 -0.14 -0.02 -0.02 0.01 -0.02 -0.11 -0.02 -0.06 -0.10 23 1 -0.17 0.06 -0.01 0.05 -0.03 -0.20 -0.10 0.02 0.03 24 6 0.03 0.03 -0.01 -0.00 0.02 0.04 0.02 0.01 -0.01 25 6 0.07 0.02 -0.02 0.02 0.09 0.12 0.02 -0.03 -0.05 26 6 0.03 0.07 -0.01 -0.02 -0.04 0.02 0.04 0.06 0.02 27 6 0.10 0.06 -0.03 0.02 0.10 0.17 0.04 -0.01 -0.06 28 1 0.07 -0.01 -0.02 0.04 0.14 0.15 0.01 -0.08 -0.07 29 6 0.06 0.11 -0.02 -0.02 -0.03 0.07 0.06 0.08 0.00 30 1 0.00 0.08 -0.01 -0.03 -0.10 -0.03 0.04 0.09 0.04 31 6 0.09 0.10 -0.03 0.01 0.04 0.14 0.06 0.05 -0.03 32 1 0.12 0.05 -0.04 0.04 0.16 0.23 0.05 -0.04 -0.09 33 1 0.06 0.14 -0.03 -0.03 -0.08 0.05 0.07 0.13 0.02 34 1 0.12 0.12 -0.04 0.01 0.05 0.18 0.08 0.06 -0.04 35 6 0.07 0.01 0.03 -0.01 -0.02 0.06 -0.01 0.01 -0.01 36 6 0.09 -0.02 0.08 -0.00 -0.03 0.10 0.08 -0.00 -0.12 37 6 0.10 0.06 -0.02 -0.01 0.01 0.07 -0.10 0.02 0.12 38 6 0.15 0.01 0.09 -0.01 -0.02 0.15 0.08 0.00 -0.10 39 1 0.07 -0.06 0.12 0.00 -0.05 0.10 0.15 -0.02 -0.22 40 6 0.16 0.09 -0.02 -0.02 0.02 0.11 -0.10 0.02 0.13 41 1 0.08 0.08 -0.06 -0.01 0.02 0.04 -0.17 0.02 0.20 42 6 0.18 0.07 0.03 -0.02 0.01 0.15 -0.01 0.01 0.02 43 1 0.17 -0.00 0.13 -0.01 -0.02 0.18 0.15 -0.00 -0.19 44 1 0.18 0.14 -0.06 -0.02 0.05 0.12 -0.17 0.03 0.23 45 1 0.23 0.09 0.04 -0.02 0.03 0.19 -0.01 0.02 0.03 46 6 -0.05 0.01 -0.02 -0.00 -0.04 -0.04 0.00 0.00 0.00 47 6 -0.07 0.07 -0.05 -0.01 -0.06 -0.05 0.04 -0.04 0.08 48 6 -0.09 -0.00 -0.01 -0.00 -0.01 -0.09 -0.03 0.03 -0.07 49 6 -0.11 0.10 -0.07 -0.01 -0.06 -0.10 0.04 -0.04 0.08 50 1 -0.04 0.08 -0.05 -0.00 -0.08 -0.01 0.06 -0.06 0.14 51 6 -0.14 0.04 -0.03 -0.01 -0.01 -0.14 -0.03 0.03 -0.07 52 1 -0.08 -0.04 0.01 0.00 0.01 -0.08 -0.06 0.06 -0.12 53 6 -0.15 0.09 -0.06 -0.01 -0.03 -0.14 0.01 -0.01 0.00 54 1 -0.12 0.15 -0.09 -0.01 -0.07 -0.10 0.07 -0.07 0.14 55 1 -0.16 0.03 -0.03 -0.01 0.01 -0.18 -0.06 0.05 -0.13 56 1 -0.19 0.12 -0.08 -0.02 -0.03 -0.18 0.01 -0.01 0.00 57 6 -0.00 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.06 0.02 58 6 -0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.09 -0.02 59 6 0.03 -0.01 0.01 -0.02 -0.02 0.02 0.00 -0.07 0.08 60 6 -0.03 0.01 -0.01 0.01 -0.06 -0.01 0.02 -0.12 -0.00 61 1 -0.06 -0.02 -0.01 0.02 -0.03 -0.02 0.02 -0.08 -0.06 62 6 0.03 0.01 0.01 -0.02 -0.05 0.02 0.01 -0.10 0.09 63 1 0.06 -0.02 0.02 -0.03 -0.01 0.03 0.00 -0.05 0.11 64 6 0.00 0.02 -0.00 -0.01 -0.06 0.01 0.01 -0.13 0.05 65 1 -0.05 0.02 -0.02 0.02 -0.07 -0.02 0.02 -0.14 -0.03 66 1 0.06 0.02 0.02 -0.03 -0.05 0.04 0.00 -0.11 0.13 67 1 0.01 0.04 -0.01 -0.01 -0.08 0.02 0.01 -0.16 0.06 68 35 -0.00 -0.07 0.01 -0.00 0.07 -0.01 0.01 0.09 -0.02 4 5 6 A A A Frequencies -- 30.5638 39.7141 40.8297 Red. masses -- 4.6019 5.2068 6.8977 Frc consts -- 0.0025 0.0048 0.0068 IR Inten -- 0.0246 0.0507 0.7961 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 -0.02 0.02 -0.00 0.01 -0.06 0.04 2 6 -0.01 0.04 -0.00 -0.03 0.02 -0.01 0.02 -0.06 0.04 3 1 -0.03 0.04 -0.03 -0.06 0.02 -0.02 0.05 -0.05 0.04 4 1 -0.00 0.07 0.00 -0.03 0.05 -0.00 0.01 -0.08 0.04 5 6 0.00 0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.04 6 1 0.01 0.05 0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.04 7 1 0.02 0.01 0.04 0.00 -0.00 0.00 -0.04 -0.02 0.04 8 6 -0.01 -0.02 0.00 -0.03 -0.03 0.01 0.01 0.02 0.03 9 1 0.00 -0.02 0.02 -0.02 -0.06 -0.01 -0.00 0.06 0.04 10 1 -0.03 -0.01 -0.02 -0.06 -0.03 0.03 0.05 0.02 0.02 11 15 -0.01 -0.05 0.01 -0.01 -0.01 0.00 0.01 0.00 0.04 12 46 -0.00 -0.01 0.00 -0.02 0.01 -0.00 -0.00 -0.02 0.04 13 6 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.05 0.01 14 6 0.03 -0.02 -0.01 -0.03 0.01 0.06 0.01 -0.04 -0.08 15 6 0.02 0.01 0.00 0.02 0.01 -0.02 -0.10 -0.05 0.08 16 6 0.04 -0.03 -0.02 -0.03 0.01 0.09 -0.02 -0.03 -0.11 17 1 0.02 -0.03 -0.02 -0.06 0.01 0.09 0.07 -0.04 -0.14 18 6 0.04 0.00 -0.00 0.03 0.01 -0.00 -0.13 -0.04 0.06 19 1 0.02 0.02 0.01 0.04 0.01 -0.06 -0.12 -0.06 0.14 20 6 0.05 -0.02 -0.01 0.00 0.01 0.05 -0.09 -0.03 -0.04 21 1 0.05 -0.04 -0.03 -0.05 0.01 0.13 0.01 -0.02 -0.18 22 1 0.05 0.01 0.00 0.05 0.01 -0.03 -0.19 -0.05 0.11 23 1 0.07 -0.02 -0.02 0.01 0.01 0.07 -0.11 -0.03 -0.06 24 6 -0.02 -0.00 0.02 -0.03 0.02 0.01 0.03 -0.04 0.02 25 6 -0.02 0.03 0.05 -0.01 0.04 0.03 0.09 -0.01 0.06 26 6 -0.03 -0.03 0.01 -0.04 -0.00 -0.01 -0.00 -0.05 -0.02 27 6 -0.02 0.03 0.07 -0.01 0.04 0.03 0.12 0.02 0.06 28 1 -0.01 0.06 0.06 -0.00 0.05 0.04 0.12 -0.00 0.09 29 6 -0.03 -0.04 0.03 -0.03 0.00 -0.00 0.02 -0.02 -0.02 30 1 -0.03 -0.05 -0.01 -0.05 -0.01 -0.02 -0.04 -0.07 -0.04 31 6 -0.03 -0.01 0.06 -0.02 0.02 0.02 0.08 0.01 0.02 32 1 -0.02 0.05 0.10 0.00 0.06 0.05 0.16 0.05 0.09 33 1 -0.04 -0.06 0.02 -0.04 -0.01 -0.01 -0.00 -0.03 -0.05 34 1 -0.03 -0.01 0.08 -0.02 0.03 0.02 0.10 0.03 0.02 35 6 0.02 -0.04 -0.01 0.03 0.01 0.00 0.01 -0.02 -0.02 36 6 0.14 -0.06 -0.14 0.11 -0.01 -0.03 -0.04 0.00 -0.01 37 6 -0.06 -0.02 0.10 0.02 0.06 0.01 0.09 -0.07 -0.12 38 6 0.18 -0.05 -0.17 0.19 0.01 -0.06 -0.02 -0.03 -0.11 39 1 0.20 -0.09 -0.23 0.12 -0.06 -0.04 -0.10 0.04 0.07 40 6 -0.02 -0.01 0.07 0.09 0.09 -0.01 0.11 -0.09 -0.22 41 1 -0.16 -0.01 0.20 -0.05 0.08 0.04 0.13 -0.08 -0.12 42 6 0.10 -0.02 -0.06 0.18 0.07 -0.05 0.07 -0.07 -0.22 43 1 0.27 -0.06 -0.27 0.25 -0.01 -0.09 -0.06 -0.01 -0.11 44 1 -0.09 0.01 0.16 0.08 0.13 -0.00 0.18 -0.13 -0.30 45 1 0.13 -0.01 -0.08 0.23 0.09 -0.08 0.09 -0.10 -0.30 46 6 -0.03 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0.15 -0.04 -0.07 -0.05 -0.05 -0.06 0.02 -0.05 65 1 -0.05 0.16 0.01 -0.04 -0.05 -0.07 -0.07 0.03 -0.01 66 1 0.05 0.13 -0.09 -0.10 -0.04 -0.03 -0.05 0.01 -0.09 67 1 0.01 0.18 -0.04 -0.08 -0.07 -0.07 -0.08 0.03 -0.08 68 35 -0.00 -0.02 0.00 -0.06 0.02 0.03 -0.01 0.16 0.02 7 8 9 A A A Frequencies -- 43.7223 49.4730 54.0554 Red. masses -- 5.2019 5.5401 4.8125 Frc consts -- 0.0059 0.0080 0.0083 IR Inten -- 0.0947 0.3635 0.0709 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.02 -0.00 -0.08 -0.02 -0.02 -0.03 0.02 2 6 -0.00 0.00 -0.02 -0.01 -0.06 -0.03 -0.02 -0.07 0.02 3 1 -0.01 0.00 -0.04 0.02 -0.06 -0.03 0.01 -0.07 0.06 4 1 -0.00 0.02 -0.01 -0.03 -0.09 -0.02 -0.03 -0.12 0.02 5 6 0.00 -0.00 -0.02 -0.05 -0.02 -0.05 -0.05 -0.04 -0.01 6 1 0.01 -0.00 -0.02 -0.06 -0.02 -0.05 -0.06 -0.06 -0.01 7 1 0.01 -0.00 -0.02 -0.09 -0.02 -0.05 -0.07 -0.04 -0.03 8 6 0.00 -0.00 -0.01 -0.01 0.05 -0.06 -0.03 -0.00 -0.01 9 1 0.00 -0.00 -0.01 -0.03 0.10 -0.07 -0.04 0.02 -0.01 10 1 0.00 -0.00 -0.01 0.05 0.04 -0.07 0.01 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29 6 0.05 0.06 -0.00 0.05 -0.03 0.08 0.08 0.13 0.03 30 1 -0.06 -0.04 -0.09 -0.02 -0.12 -0.04 0.01 0.11 0.06 31 6 0.13 0.13 0.07 0.09 0.04 0.15 0.10 0.09 -0.01 32 1 0.22 0.19 0.17 0.12 0.10 0.20 0.08 -0.04 -0.09 33 1 0.03 0.06 -0.03 0.05 -0.04 0.08 0.10 0.20 0.06 34 1 0.17 0.18 0.11 0.13 0.08 0.20 0.13 0.13 -0.00 35 6 -0.02 -0.01 -0.02 -0.00 0.06 -0.03 -0.02 0.00 -0.01 36 6 -0.05 -0.00 -0.01 0.02 0.05 -0.03 -0.03 0.00 -0.00 37 6 -0.01 -0.03 -0.02 -0.05 0.09 0.03 -0.02 0.01 -0.02 38 6 -0.07 -0.01 -0.01 0.00 0.07 0.03 -0.02 0.00 -0.01 39 1 -0.06 0.01 -0.00 0.06 0.03 -0.08 -0.03 0.00 0.00 40 6 -0.04 -0.05 -0.02 -0.07 0.10 0.09 -0.01 0.01 -0.02 41 1 0.01 -0.04 -0.03 -0.07 0.10 0.02 -0.02 0.01 -0.03 42 6 -0.07 -0.04 -0.02 -0.05 0.09 0.10 -0.01 0.01 -0.02 43 1 -0.10 -0.01 -0.00 0.02 0.06 0.04 -0.02 0.00 -0.00 44 1 -0.03 -0.06 -0.03 -0.11 0.12 0.14 -0.01 0.01 -0.03 45 1 -0.08 -0.05 -0.01 -0.07 0.10 0.16 -0.01 0.01 -0.02 46 6 -0.02 0.01 -0.00 -0.01 0.05 -0.02 -0.02 0.00 -0.01 47 6 -0.01 0.02 0.01 -0.01 0.06 -0.03 -0.05 0.01 -0.06 48 6 -0.05 0.01 -0.02 0.03 0.01 0.06 0.01 -0.02 0.04 49 6 -0.03 0.04 0.00 0.02 0.03 0.05 -0.04 0.01 -0.05 50 1 0.02 0.02 0.02 -0.03 0.09 -0.09 -0.07 0.03 -0.10 51 6 -0.08 0.03 -0.03 0.06 -0.02 0.15 0.02 -0.03 0.05 52 1 -0.06 -0.00 -0.04 0.03 -0.00 0.06 0.03 -0.03 0.08 53 6 -0.07 0.05 -0.02 0.06 -0.01 0.14 -0.00 -0.01 0.00 54 1 -0.03 0.06 0.01 0.02 0.04 0.05 -0.06 0.02 -0.09 55 1 -0.10 0.03 -0.05 0.09 -0.05 0.22 0.05 -0.04 0.09 56 1 -0.09 0.06 -0.03 0.09 -0.03 0.21 0.00 -0.02 0.00 57 6 -0.02 -0.02 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.02 58 6 -0.03 -0.03 -0.06 0.01 0.01 0.02 -0.08 0.03 -0.03 59 6 -0.05 -0.02 -0.04 0.04 -0.00 -0.07 0.09 0.04 0.08 60 6 -0.06 -0.05 -0.10 0.03 0.06 0.04 -0.05 0.08 -0.00 61 1 -0.00 -0.02 -0.05 -0.01 0.01 0.05 -0.15 0.01 -0.08 62 6 -0.08 -0.05 -0.08 0.06 0.04 -0.05 0.11 0.08 0.11 63 1 -0.05 -0.01 -0.02 0.04 -0.03 -0.12 0.15 0.02 0.13 64 6 -0.09 -0.06 -0.11 0.06 0.08 0.00 0.04 0.10 0.06 65 1 -0.06 -0.07 -0.12 0.03 0.09 0.08 -0.10 0.09 -0.04 66 1 -0.11 -0.06 -0.08 0.08 0.05 -0.08 0.19 0.10 0.16 67 1 -0.12 -0.08 -0.14 0.08 0.11 0.02 0.07 0.13 0.08 68 35 -0.02 -0.02 -0.00 -0.01 -0.00 -0.04 -0.04 0.03 0.02 10 11 12 A A A Frequencies -- 60.1124 62.8803 69.3718 Red. masses -- 5.4437 4.8741 6.9589 Frc consts -- 0.0116 0.0114 0.0197 IR Inten -- 0.4763 0.3000 0.3795 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.02 -0.06 0.01 0.00 -0.01 -0.06 0.00 0.06 2 6 0.00 0.03 -0.06 0.01 -0.02 -0.00 -0.06 -0.05 0.06 3 1 -0.06 0.02 -0.08 0.02 -0.02 0.01 -0.05 -0.05 0.10 4 1 0.03 0.09 -0.07 0.01 -0.03 -0.01 -0.08 -0.09 0.06 5 6 0.05 -0.04 -0.03 0.00 -0.01 -0.01 -0.08 -0.05 0.01 6 1 0.08 -0.04 -0.03 0.01 -0.02 -0.01 -0.11 -0.08 0.01 7 1 0.09 -0.03 -0.03 -0.00 -0.00 -0.02 -0.08 -0.03 -0.02 8 6 0.01 -0.09 0.00 0.01 0.01 -0.00 -0.06 -0.01 0.00 9 1 0.04 -0.15 0.00 0.01 0.02 0.01 -0.07 -0.00 -0.01 10 1 -0.04 -0.10 0.04 0.02 0.01 -0.01 -0.04 -0.02 0.02 11 15 -0.01 -0.05 -0.00 -0.01 0.00 0.00 -0.06 0.02 -0.00 12 46 -0.03 0.01 -0.05 -0.01 0.02 -0.00 -0.04 0.03 0.03 13 6 0.01 0.01 -0.04 0.02 0.00 0.01 -0.04 0.00 0.07 14 6 -0.01 -0.01 0.01 0.07 -0.03 -0.08 0.01 -0.05 -0.02 15 6 0.04 0.04 -0.04 -0.02 0.04 0.09 -0.03 0.02 0.09 16 6 0.01 -0.01 0.06 0.07 -0.04 -0.08 0.08 -0.08 -0.10 17 1 -0.03 -0.02 0.02 0.10 -0.06 -0.15 0.01 -0.06 -0.03 18 6 0.06 0.04 0.01 -0.02 0.04 0.10 0.03 -0.01 0.01 19 1 0.05 0.05 -0.07 -0.05 0.06 0.14 -0.07 0.05 0.14 20 6 0.04 0.02 0.06 0.03 -0.00 0.01 0.09 -0.07 -0.09 21 1 -0.01 -0.02 0.10 0.11 -0.07 -0.15 0.12 -0.13 -0.17 22 1 0.08 0.05 0.00 -0.05 0.06 0.16 0.04 -0.00 0.02 23 1 0.05 0.02 0.10 0.04 -0.00 0.01 0.14 -0.10 -0.16 24 6 -0.02 0.01 -0.04 0.03 0.01 -0.03 -0.03 0.02 0.01 25 6 -0.04 0.02 -0.03 0.07 0.02 -0.02 0.05 0.02 0.01 26 6 0.01 0.01 -0.01 0.00 0.01 -0.07 -0.07 0.06 -0.04 27 6 -0.03 0.04 0.01 0.09 0.04 -0.04 0.08 0.05 -0.04 28 1 -0.06 0.03 -0.05 0.09 0.01 0.00 0.08 -0.01 0.04 29 6 0.01 0.02 0.03 0.02 0.03 -0.09 -0.04 0.09 -0.09 30 1 0.02 0.00 -0.02 -0.03 0.00 -0.07 -0.12 0.06 -0.03 31 6 -0.01 0.04 0.05 0.07 0.04 -0.07 0.04 0.09 -0.09 32 1 -0.05 0.04 0.02 0.13 0.05 -0.03 0.14 0.05 -0.04 33 1 0.03 0.03 0.06 -0.00 0.04 -0.12 -0.07 0.12 -0.13 34 1 0.00 0.05 0.08 0.08 0.06 -0.09 0.07 0.11 -0.13 35 6 0.01 -0.03 0.03 -0.02 -0.01 -0.01 -0.03 0.04 0.01 36 6 -0.02 -0.04 0.11 0.02 -0.01 -0.07 -0.01 0.02 0.04 37 6 0.08 -0.02 -0.07 -0.06 -0.01 0.05 -0.01 0.07 -0.02 38 6 0.02 -0.03 0.08 0.03 -0.01 -0.09 0.04 0.04 0.03 39 1 -0.07 -0.06 0.18 0.05 -0.00 -0.11 -0.02 -0.00 0.06 40 6 0.12 -0.00 -0.10 -0.06 -0.02 0.03 0.04 0.09 -0.03 41 1 0.11 -0.01 -0.13 -0.09 -0.02 0.10 -0.03 0.08 -0.03 42 6 0.10 -0.01 -0.03 -0.01 -0.02 -0.04 0.06 0.08 -0.01 43 1 -0.00 -0.04 0.14 0.06 -0.01 -0.15 0.06 0.03 0.05 44 1 0.18 0.01 -0.18 -0.09 -0.03 0.08 0.05 0.12 -0.05 45 1 0.13 -0.00 -0.05 -0.01 -0.02 -0.06 0.10 0.09 -0.02 46 6 -0.03 -0.04 0.01 0.00 -0.01 -0.00 -0.04 0.01 -0.01 47 6 0.02 -0.04 0.11 -0.03 0.01 -0.05 -0.01 -0.06 0.06 48 6 -0.08 -0.03 -0.02 0.02 -0.01 0.01 -0.03 0.03 -0.06 49 6 0.03 -0.05 0.19 -0.04 0.02 -0.10 0.05 -0.11 0.11 50 1 0.05 -0.04 0.12 -0.04 0.01 -0.06 -0.02 -0.08 0.09 51 6 -0.07 -0.04 0.06 0.00 0.00 -0.03 0.02 -0.01 -0.01 52 1 -0.12 -0.03 -0.09 0.04 -0.02 0.05 -0.07 0.08 -0.12 53 6 -0.01 -0.05 0.17 -0.03 0.02 -0.10 0.07 -0.09 0.08 54 1 0.07 -0.06 0.27 -0.07 0.03 -0.15 0.08 -0.16 0.18 55 1 -0.11 -0.04 0.04 0.01 0.00 -0.02 0.03 0.01 -0.04 56 1 0.00 -0.06 0.23 -0.05 0.03 -0.14 0.11 -0.12 0.13 57 6 -0.01 0.02 -0.03 -0.01 0.01 0.00 -0.03 0.01 0.04 58 6 0.06 0.00 0.02 0.11 0.00 0.12 0.01 0.01 0.08 59 6 -0.02 0.01 -0.01 -0.09 -0.01 -0.05 -0.11 -0.00 -0.01 60 6 0.12 -0.02 0.11 0.16 -0.03 0.20 -0.01 -0.02 0.06 61 1 0.08 0.01 -0.00 0.17 0.02 0.16 0.06 0.02 0.12 62 6 0.03 -0.02 0.08 -0.04 -0.04 0.03 -0.13 -0.03 -0.03 63 1 -0.08 0.02 -0.05 -0.19 -0.01 -0.15 -0.15 0.01 -0.04 64 6 0.11 -0.03 0.15 0.09 -0.05 0.16 -0.08 -0.04 0.00 65 1 0.18 -0.03 0.15 0.26 -0.03 0.29 0.03 -0.03 0.08 66 1 0.02 -0.02 0.11 -0.10 -0.05 -0.01 -0.18 -0.04 -0.07 67 1 0.16 -0.05 0.22 0.13 -0.07 0.23 -0.10 -0.06 -0.01 68 35 -0.06 0.05 -0.04 -0.07 -0.03 0.05 0.13 -0.05 -0.08 13 14 15 A A A Frequencies -- 77.4917 83.3510 87.1947 Red. masses -- 4.5085 4.7336 4.1013 Frc consts -- 0.0160 0.0194 0.0184 IR Inten -- 1.0380 0.2936 0.5674 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 -0.04 0.01 0.03 -0.01 0.01 0.01 -0.01 2 6 0.03 0.01 -0.03 -0.02 0.05 -0.02 0.01 -0.04 -0.01 3 1 0.04 0.01 -0.03 -0.06 0.04 -0.05 0.01 -0.04 0.03 4 1 0.03 0.00 -0.04 -0.01 0.10 -0.01 0.01 -0.06 -0.01 5 6 0.02 0.02 -0.01 0.01 -0.00 -0.03 0.01 -0.05 -0.04 6 1 0.04 0.03 -0.00 0.02 -0.01 -0.03 0.01 -0.09 -0.04 7 1 0.00 0.02 -0.00 0.05 0.00 -0.03 0.01 -0.04 -0.07 8 6 0.02 0.04 0.01 -0.02 -0.05 -0.02 0.00 -0.05 -0.02 9 1 0.02 0.05 0.02 -0.00 -0.10 -0.01 0.01 -0.05 -0.01 10 1 0.03 0.04 0.01 -0.07 -0.05 -0.01 0.01 -0.05 -0.01 11 15 -0.00 0.04 0.02 -0.02 -0.05 -0.02 -0.01 -0.03 -0.02 12 46 -0.03 0.01 -0.00 0.00 -0.01 0.01 0.01 0.03 0.00 13 6 0.02 -0.01 -0.03 0.02 0.03 -0.01 0.02 0.01 0.01 14 6 0.07 -0.05 -0.10 0.07 -0.02 -0.08 0.05 0.00 -0.06 15 6 -0.03 0.04 0.09 -0.01 0.08 0.09 -0.02 0.03 0.07 16 6 0.06 -0.04 -0.05 0.07 -0.01 -0.04 0.05 -0.00 -0.08 17 1 0.11 -0.09 -0.18 0.10 -0.05 -0.15 0.08 -0.01 -0.11 18 6 -0.04 0.05 0.15 -0.01 0.08 0.14 -0.03 0.03 0.06 19 1 -0.06 0.07 0.13 -0.04 0.11 0.12 -0.05 0.04 0.11 20 6 -0.00 0.01 0.09 0.03 0.04 0.08 0.01 0.02 -0.02 21 1 0.09 -0.07 -0.10 0.11 -0.05 -0.09 0.09 -0.02 -0.15 22 1 -0.09 0.09 0.25 -0.04 0.13 0.22 -0.06 0.05 0.11 23 1 -0.02 0.02 0.14 0.03 0.05 0.12 0.01 0.01 -0.03 24 6 -0.00 -0.02 -0.03 0.01 0.04 -0.01 0.00 -0.01 -0.02 25 6 -0.03 -0.03 -0.04 0.03 0.05 0.01 -0.10 -0.08 -0.10 26 6 0.03 -0.00 0.01 -0.02 0.00 -0.05 0.10 0.08 0.11 27 6 -0.02 -0.01 -0.00 0.01 0.02 -0.03 -0.09 -0.06 -0.04 28 1 -0.05 -0.04 -0.07 0.06 0.08 0.05 -0.18 -0.15 -0.22 29 6 0.04 0.02 0.05 -0.05 -0.03 -0.09 0.13 0.11 0.20 30 1 0.04 -0.00 0.01 -0.04 -0.01 -0.06 0.16 0.12 0.15 31 6 0.02 0.02 0.05 -0.03 -0.02 -0.08 0.04 0.05 0.13 32 1 -0.04 -0.02 -0.01 0.02 0.04 -0.01 -0.17 -0.12 -0.11 33 1 0.07 0.04 0.09 -0.08 -0.06 -0.13 0.22 0.19 0.32 34 1 0.04 0.04 0.09 -0.06 -0.05 -0.12 0.06 0.08 0.19 35 6 -0.00 0.04 0.02 -0.02 -0.04 -0.01 -0.01 -0.03 -0.00 36 6 -0.01 0.04 0.02 0.02 -0.05 -0.04 0.01 -0.03 -0.02 37 6 0.01 0.04 0.00 -0.04 -0.02 0.02 -0.02 -0.02 0.01 38 6 0.01 0.04 -0.01 0.02 -0.04 -0.02 0.02 -0.03 -0.02 39 1 -0.02 0.05 0.04 0.03 -0.07 -0.06 0.02 -0.04 -0.02 40 6 0.03 0.04 -0.03 -0.04 -0.01 0.04 -0.01 -0.01 0.01 41 1 0.01 0.04 0.01 -0.07 -0.02 0.03 -0.03 -0.01 0.02 42 6 0.03 0.04 -0.04 -0.00 -0.02 0.01 0.01 -0.02 -0.00 43 1 0.01 0.04 -0.01 0.05 -0.05 -0.04 0.04 -0.03 -0.03 44 1 0.04 0.03 -0.05 -0.06 0.00 0.06 -0.02 -0.00 0.02 45 1 0.05 0.04 -0.06 0.00 -0.01 0.03 0.02 -0.01 -0.00 46 6 0.03 0.02 0.01 -0.05 -0.03 -0.01 -0.02 -0.02 -0.01 47 6 0.05 -0.06 0.06 -0.08 0.04 -0.08 -0.02 0.01 -0.03 48 6 0.03 0.07 -0.09 -0.03 -0.08 0.09 -0.02 -0.04 0.02 49 6 0.08 -0.08 0.02 -0.09 0.05 -0.04 -0.04 0.02 -0.01 50 1 0.05 -0.10 0.14 -0.09 0.08 -0.16 -0.02 0.03 -0.06 51 6 0.05 0.06 -0.15 -0.04 -0.07 0.15 -0.03 -0.04 0.05 52 1 0.00 0.13 -0.13 -0.01 -0.13 0.13 -0.02 -0.07 0.03 53 6 0.07 -0.02 -0.09 -0.07 -0.01 0.08 -0.04 -0.00 0.03 54 1 0.10 -0.14 0.07 -0.12 0.10 -0.09 -0.04 0.04 -0.02 55 1 0.04 0.10 -0.23 -0.02 -0.12 0.23 -0.04 -0.05 0.08 56 1 0.09 -0.03 -0.13 -0.07 -0.01 0.12 -0.05 0.00 0.05 57 6 -0.03 -0.03 0.01 0.00 -0.02 0.02 0.02 0.03 0.02 58 6 -0.11 -0.03 -0.08 -0.07 -0.03 -0.07 0.06 0.01 0.02 59 6 0.07 -0.01 0.13 0.07 -0.01 0.13 -0.05 0.01 -0.02 60 6 -0.10 -0.02 -0.07 -0.07 -0.04 -0.07 -0.00 -0.04 -0.05 61 1 -0.18 -0.04 -0.15 -0.13 -0.04 -0.14 0.11 0.03 0.05 62 6 0.08 0.00 0.14 0.08 -0.02 0.13 -0.10 -0.03 -0.08 63 1 0.14 -0.00 0.22 0.14 0.00 0.22 -0.07 0.03 -0.01 64 6 -0.01 -0.00 0.04 0.00 -0.03 0.03 -0.09 -0.06 -0.11 65 1 -0.17 -0.02 -0.15 -0.12 -0.05 -0.15 0.02 -0.06 -0.06 66 1 0.16 0.02 0.23 0.14 -0.01 0.22 -0.16 -0.05 -0.12 67 1 -0.00 0.01 0.04 0.00 -0.03 0.03 -0.14 -0.10 -0.16 68 35 -0.04 -0.06 -0.00 0.05 0.06 -0.03 0.01 0.01 0.01 16 17 18 A A A Frequencies -- 99.2552 108.4948 124.9614 Red. masses -- 6.9957 6.6438 6.4912 Frc consts -- 0.0406 0.0461 0.0597 IR Inten -- 0.7866 0.6572 1.7001 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.03 0.05 0.04 -0.04 0.01 0.10 0.00 -0.08 2 6 -0.09 -0.03 0.02 0.02 -0.13 0.01 0.05 0.03 -0.11 3 1 -0.10 -0.03 0.05 -0.00 -0.14 0.05 -0.00 0.03 -0.15 4 1 -0.13 -0.04 0.06 0.00 -0.15 0.02 0.03 0.09 -0.06 5 6 -0.10 -0.06 -0.10 0.02 -0.17 -0.07 0.08 -0.03 -0.14 6 1 -0.15 -0.13 -0.11 0.02 -0.28 -0.08 0.12 -0.15 -0.15 7 1 -0.07 -0.03 -0.16 0.01 -0.13 -0.18 0.10 0.01 -0.25 8 6 -0.08 -0.03 -0.12 0.02 -0.10 -0.00 0.01 -0.04 -0.02 9 1 -0.09 -0.03 -0.14 0.02 -0.11 -0.00 0.06 -0.10 0.03 10 1 -0.08 -0.04 -0.10 0.05 -0.11 0.05 -0.01 -0.05 0.03 11 15 -0.03 -0.01 -0.13 -0.01 -0.00 -0.01 -0.09 0.03 -0.02 12 46 0.07 -0.01 0.02 0.00 0.15 -0.01 -0.03 -0.04 0.07 13 6 -0.00 0.04 0.07 0.01 -0.03 0.03 0.10 0.01 -0.10 14 6 0.03 0.04 0.01 -0.01 0.03 0.03 0.05 0.06 -0.03 15 6 -0.01 0.04 0.07 -0.01 -0.09 -0.02 0.09 -0.01 -0.11 16 6 0.04 0.02 -0.05 -0.06 0.05 -0.00 -0.01 0.09 0.05 17 1 0.04 0.04 0.00 0.01 0.07 0.06 0.06 0.07 -0.02 18 6 0.00 0.03 0.02 -0.06 -0.08 -0.06 0.04 0.02 -0.06 19 1 -0.03 0.04 0.10 0.01 -0.14 -0.02 0.12 -0.03 -0.15 20 6 0.03 0.02 -0.04 -0.09 -0.01 -0.05 -0.02 0.08 0.04 21 1 0.07 0.02 -0.10 -0.08 0.10 0.00 -0.05 0.13 0.12 22 1 -0.01 0.02 0.02 -0.08 -0.12 -0.10 0.03 0.01 -0.07 23 1 0.05 0.01 -0.09 -0.12 0.00 -0.08 -0.07 0.11 0.11 24 6 0.02 0.05 0.06 0.04 -0.07 0.00 0.10 -0.01 -0.05 25 6 0.04 0.04 0.05 0.07 -0.02 0.06 0.06 0.00 -0.04 26 6 -0.01 0.03 0.02 0.01 -0.12 -0.04 0.13 -0.06 -0.02 27 6 0.01 -0.00 -0.02 0.07 -0.02 0.08 0.02 -0.03 0.00 28 1 0.06 0.05 0.08 0.10 0.01 0.09 0.04 0.04 -0.05 29 6 -0.04 -0.01 -0.05 0.00 -0.13 -0.03 0.10 -0.10 0.01 30 1 -0.02 0.04 0.03 -0.01 -0.15 -0.07 0.18 -0.07 -0.03 31 6 -0.04 -0.03 -0.07 0.04 -0.08 0.03 0.04 -0.09 0.02 32 1 0.02 -0.01 -0.03 0.10 0.03 0.12 -0.03 -0.02 0.01 33 1 -0.07 -0.03 -0.09 -0.02 -0.17 -0.06 0.12 -0.13 0.04 34 1 -0.07 -0.07 -0.13 0.04 -0.08 0.04 0.01 -0.11 0.05 35 6 -0.00 0.01 -0.12 -0.04 -0.01 0.03 -0.09 0.05 0.01 36 6 -0.01 -0.00 -0.04 -0.02 -0.01 0.00 -0.08 0.04 0.00 37 6 -0.00 0.06 -0.12 -0.03 -0.01 0.03 -0.08 0.07 -0.01 38 6 -0.02 0.03 0.05 0.01 -0.01 -0.04 -0.03 0.05 -0.03 39 1 -0.01 -0.04 -0.04 -0.02 -0.01 0.01 -0.09 0.03 0.02 40 6 -0.01 0.09 -0.04 -0.01 -0.01 -0.01 -0.04 0.08 -0.05 41 1 -0.00 0.08 -0.18 -0.05 -0.01 0.05 -0.11 0.08 -0.01 42 6 -0.03 0.08 0.05 0.02 -0.01 -0.05 -0.01 0.07 -0.07 43 1 -0.03 0.01 0.11 0.02 -0.01 -0.06 -0.01 0.04 -0.04 44 1 -0.02 0.13 -0.04 -0.00 -0.02 -0.02 -0.02 0.09 -0.07 45 1 -0.04 0.10 0.12 0.04 -0.02 -0.09 0.03 0.08 -0.10 46 6 -0.04 -0.01 -0.13 -0.01 -0.01 -0.02 -0.10 0.02 -0.03 47 6 0.03 -0.03 -0.01 -0.01 0.01 -0.01 -0.10 -0.04 -0.03 48 6 -0.09 -0.01 -0.17 -0.02 -0.02 -0.01 -0.05 0.02 -0.03 49 6 0.06 -0.06 0.12 -0.01 0.02 0.01 -0.04 -0.09 -0.00 50 1 0.06 -0.04 0.01 0.01 0.02 -0.03 -0.14 -0.05 -0.03 51 6 -0.07 -0.03 -0.05 -0.03 -0.01 0.02 0.01 -0.02 -0.01 52 1 -0.15 0.00 -0.26 -0.03 -0.03 -0.02 -0.05 0.06 -0.04 53 6 0.02 -0.06 0.10 -0.03 0.00 0.03 0.01 -0.08 0.01 54 1 0.12 -0.08 0.24 -0.01 0.04 0.02 -0.04 -0.13 0.01 55 1 -0.11 -0.03 -0.08 -0.04 -0.03 0.04 0.05 -0.01 -0.00 56 1 0.05 -0.09 0.21 -0.03 0.01 0.06 0.06 -0.12 0.04 57 6 0.08 -0.02 0.02 0.01 0.14 -0.00 -0.03 -0.03 0.08 58 6 0.05 -0.03 -0.01 0.02 0.07 -0.10 -0.04 0.01 0.13 59 6 0.08 -0.02 0.02 -0.01 0.11 0.12 -0.04 -0.02 0.01 60 6 0.02 -0.03 -0.06 0.01 -0.03 -0.09 -0.05 0.06 0.11 61 1 0.05 -0.03 -0.00 0.04 0.09 -0.18 -0.05 -0.00 0.17 62 6 0.05 -0.02 -0.03 -0.02 0.02 0.14 -0.05 0.03 -0.02 63 1 0.11 -0.02 0.05 -0.02 0.17 0.21 -0.03 -0.04 -0.03 64 6 0.02 -0.03 -0.07 -0.01 -0.05 0.03 -0.05 0.07 0.03 65 1 -0.01 -0.03 -0.09 0.02 -0.08 -0.17 -0.05 0.08 0.15 66 1 0.05 -0.02 -0.03 -0.03 0.00 0.25 -0.05 0.04 -0.09 67 1 -0.01 -0.03 -0.12 -0.02 -0.12 0.05 -0.06 0.10 0.01 68 35 -0.07 0.00 0.12 0.01 -0.04 0.01 0.04 0.01 0.02 19 20 21 A A A Frequencies -- 145.0278 164.4474 169.7605 Red. masses -- 4.0568 6.4721 8.2218 Frc consts -- 0.0503 0.1031 0.1396 IR Inten -- 0.5701 1.5623 4.3644 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.04 -0.00 -0.02 -0.03 -0.01 -0.08 -0.01 -0.08 2 6 0.02 0.11 -0.01 -0.05 0.08 -0.04 -0.02 0.01 -0.08 3 1 0.10 0.14 -0.10 -0.08 0.09 -0.13 -0.08 0.00 -0.10 4 1 -0.00 0.10 0.00 -0.04 0.17 -0.02 0.01 0.07 -0.09 5 6 -0.04 0.23 0.08 -0.02 0.07 0.06 0.03 -0.06 -0.06 6 1 -0.06 0.44 0.09 0.03 0.15 0.07 0.06 -0.10 -0.06 7 1 -0.05 0.16 0.28 -0.01 0.05 0.13 0.06 -0.05 -0.09 8 6 -0.03 0.15 -0.06 -0.07 -0.01 0.08 -0.00 -0.10 -0.01 9 1 -0.03 0.21 -0.02 -0.04 -0.09 0.08 0.02 -0.18 -0.05 10 1 -0.05 0.17 -0.19 -0.15 -0.01 0.11 -0.06 -0.11 0.06 11 15 -0.02 -0.05 -0.03 -0.08 0.03 0.07 0.05 0.00 -0.03 12 46 -0.01 0.03 0.01 0.05 0.02 -0.05 -0.02 0.01 0.03 13 6 0.04 -0.06 -0.06 0.00 -0.05 -0.04 -0.05 -0.06 -0.13 14 6 0.03 -0.04 -0.04 -0.00 -0.06 -0.04 -0.06 -0.12 -0.09 15 6 0.02 -0.07 -0.05 -0.01 -0.05 -0.03 -0.02 -0.02 -0.11 16 6 -0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.05 -0.11 0.02 17 1 0.05 -0.04 -0.05 0.00 -0.07 -0.05 -0.08 -0.16 -0.12 18 6 -0.03 -0.05 0.01 -0.02 -0.04 0.01 -0.01 -0.01 -0.00 19 1 0.04 -0.09 -0.06 -0.00 -0.05 -0.04 -0.02 0.01 -0.14 20 6 -0.05 -0.02 0.05 -0.03 -0.04 0.04 -0.04 -0.05 0.08 21 1 -0.04 0.01 0.04 -0.02 -0.05 0.01 -0.06 -0.14 0.07 22 1 -0.05 -0.05 0.02 -0.03 -0.02 0.04 0.01 0.03 0.03 23 1 -0.10 0.01 0.10 -0.05 -0.02 0.08 -0.04 -0.04 0.18 24 6 0.01 -0.05 0.00 -0.03 -0.02 0.01 -0.13 -0.04 -0.13 25 6 0.03 -0.06 -0.01 -0.01 -0.03 -0.01 -0.13 -0.01 -0.10 26 6 0.01 -0.02 0.00 -0.03 0.02 0.01 -0.12 -0.03 -0.12 27 6 0.05 -0.04 -0.03 0.01 -0.01 -0.03 -0.06 0.08 -0.00 28 1 0.03 -0.08 -0.01 -0.01 -0.05 -0.00 -0.15 -0.03 -0.14 29 6 0.03 0.01 -0.01 -0.01 0.05 -0.01 -0.06 0.06 -0.02 30 1 -0.01 -0.01 0.01 -0.05 0.03 0.02 -0.15 -0.06 -0.15 31 6 0.06 -0.00 -0.02 0.01 0.03 -0.03 -0.01 0.13 0.06 32 1 0.07 -0.05 -0.04 0.03 -0.03 -0.04 -0.03 0.11 0.04 33 1 0.03 0.04 -0.01 -0.01 0.08 -0.01 -0.03 0.07 0.01 34 1 0.07 0.01 -0.03 0.03 0.05 -0.04 0.06 0.22 0.16 35 6 0.03 -0.04 -0.10 -0.15 0.04 0.14 0.08 0.00 -0.05 36 6 0.03 -0.06 -0.03 -0.13 0.04 0.12 0.06 0.01 -0.06 37 6 0.03 0.01 -0.11 -0.13 0.05 0.12 0.06 -0.03 -0.03 38 6 0.02 -0.03 0.08 -0.01 0.04 -0.02 -0.01 -0.00 -0.02 39 1 0.05 -0.10 -0.04 -0.16 0.03 0.17 0.07 0.03 -0.08 40 6 0.02 0.04 -0.01 -0.02 0.05 -0.03 -0.00 -0.05 0.02 41 1 0.04 0.02 -0.18 -0.18 0.06 0.16 0.09 -0.04 -0.03 42 6 -0.00 0.02 0.10 0.06 0.05 -0.13 -0.04 -0.03 0.04 43 1 0.01 -0.05 0.16 0.03 0.03 -0.07 -0.04 0.01 -0.02 44 1 0.02 0.09 -0.02 0.02 0.06 -0.08 -0.02 -0.07 0.05 45 1 -0.03 0.05 0.19 0.17 0.05 -0.28 -0.10 -0.04 0.08 46 6 -0.02 -0.05 0.01 -0.08 -0.00 0.07 0.04 0.03 -0.10 47 6 -0.02 -0.05 0.01 -0.10 -0.06 0.05 0.06 0.06 -0.07 48 6 -0.03 -0.06 0.01 -0.05 0.02 0.05 0.01 0.02 -0.09 49 6 -0.03 -0.05 -0.00 -0.08 -0.08 -0.00 0.07 0.06 0.02 50 1 -0.02 -0.06 0.01 -0.14 -0.08 0.07 0.09 0.08 -0.09 51 6 -0.04 -0.05 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.01 52 1 -0.03 -0.06 0.01 -0.03 0.05 0.07 -0.01 -0.00 -0.12 53 6 -0.04 -0.05 -0.01 -0.04 -0.06 -0.02 0.05 0.04 0.06 54 1 -0.03 -0.05 -0.01 -0.09 -0.12 -0.02 0.09 0.08 0.06 55 1 -0.04 -0.05 -0.02 0.02 0.01 -0.01 -0.02 -0.00 0.01 56 1 -0.05 -0.04 -0.02 -0.02 -0.08 -0.06 0.06 0.03 0.13 57 6 0.00 0.09 0.01 0.08 -0.03 -0.08 -0.05 0.01 -0.03 58 6 0.03 0.05 -0.01 0.09 -0.04 -0.09 -0.04 0.01 -0.04 59 6 -0.03 0.07 0.04 0.10 -0.02 -0.09 -0.05 0.01 -0.03 60 6 0.02 -0.00 -0.01 0.10 -0.03 -0.08 -0.00 0.01 0.02 61 1 0.06 0.07 -0.03 0.09 -0.03 -0.09 -0.05 0.01 -0.06 62 6 -0.05 0.02 0.04 0.11 -0.02 -0.08 -0.02 0.01 0.02 63 1 -0.06 0.10 0.07 0.10 -0.03 -0.09 -0.07 0.02 -0.04 64 6 -0.02 -0.02 0.01 0.11 -0.03 -0.08 0.02 0.01 0.07 65 1 0.04 -0.03 -0.03 0.09 -0.03 -0.08 0.02 0.00 0.03 66 1 -0.08 0.00 0.06 0.11 -0.02 -0.07 -0.01 0.01 0.05 67 1 -0.04 -0.06 0.01 0.12 -0.02 -0.07 0.06 0.01 0.12 68 35 0.01 0.00 0.01 0.05 0.00 0.07 0.11 0.02 0.15 22 23 24 A A A Frequencies -- 181.6433 193.6906 203.8694 Red. masses -- 3.6024 5.3529 5.0389 Frc consts -- 0.0700 0.1183 0.1234 IR Inten -- 2.9162 0.8469 0.6189 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.02 0.02 -0.04 -0.01 -0.06 -0.01 -0.01 -0.00 2 6 -0.04 0.15 -0.02 0.01 -0.03 -0.04 -0.00 0.04 -0.01 3 1 -0.16 0.14 -0.17 0.02 -0.03 -0.02 -0.01 0.04 -0.04 4 1 -0.02 0.33 0.03 0.03 -0.03 -0.06 -0.01 0.05 -0.00 5 6 0.04 0.04 0.06 0.02 -0.03 -0.03 0.00 0.03 -0.03 6 1 0.07 0.12 0.07 0.03 -0.06 -0.03 -0.03 0.05 -0.03 7 1 0.15 0.02 0.14 -0.00 -0.02 -0.06 0.02 0.02 -0.00 8 6 -0.05 -0.14 0.05 0.03 0.01 -0.00 0.01 0.01 -0.07 9 1 0.00 -0.36 -0.02 0.02 0.05 0.01 0.01 0.01 -0.07 10 1 -0.25 -0.15 0.15 0.07 0.01 -0.01 0.00 0.01 -0.07 11 15 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.07 12 46 0.00 0.01 0.01 0.01 -0.02 0.04 -0.01 0.05 0.00 13 6 0.04 -0.06 -0.04 -0.09 -0.01 -0.07 -0.00 -0.02 -0.03 14 6 0.04 -0.04 -0.03 -0.09 -0.08 -0.04 -0.01 -0.03 -0.02 15 6 0.02 -0.07 -0.03 -0.05 0.03 -0.06 0.00 -0.02 -0.03 16 6 -0.01 -0.02 0.00 -0.04 -0.10 0.02 -0.02 -0.02 0.01 17 1 0.05 -0.03 -0.04 -0.14 -0.13 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.05 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.01 19 1 0.03 -0.08 -0.03 -0.06 0.07 -0.08 -0.00 -0.02 -0.03 20 6 -0.04 -0.02 0.04 0.01 -0.06 0.03 -0.02 -0.02 0.02 21 1 -0.02 0.00 0.02 -0.04 -0.15 0.05 -0.02 -0.02 0.03 22 1 -0.04 -0.05 0.02 0.05 0.06 0.00 -0.00 -0.01 -0.01 23 1 -0.08 -0.00 0.08 0.05 -0.07 0.07 -0.02 -0.01 0.04 24 6 0.00 -0.01 0.08 -0.01 0.03 -0.08 -0.01 -0.01 0.01 25 6 0.03 -0.04 0.05 -0.02 0.07 -0.03 0.00 -0.01 0.01 26 6 -0.00 0.05 0.07 -0.01 -0.01 -0.07 -0.02 0.01 0.01 27 6 0.03 -0.05 -0.04 -0.02 0.07 0.01 0.01 -0.00 -0.00 28 1 0.05 -0.06 0.07 -0.02 0.10 -0.03 0.01 -0.01 0.02 29 6 0.00 0.05 0.00 -0.02 -0.02 -0.04 -0.01 0.01 -0.01 30 1 -0.03 0.08 0.11 0.02 -0.02 -0.08 -0.02 0.01 0.01 31 6 0.01 -0.01 -0.07 -0.03 0.02 -0.00 -0.00 0.01 -0.02 32 1 0.06 -0.09 -0.08 -0.02 0.11 0.05 0.02 -0.01 -0.01 33 1 -0.01 0.09 -0.01 -0.03 -0.06 -0.05 -0.02 0.02 -0.01 34 1 0.00 -0.03 -0.13 -0.04 0.01 0.02 0.00 0.01 -0.03 35 6 0.03 0.03 0.05 0.00 0.01 0.01 -0.14 -0.06 0.03 36 6 0.01 0.05 0.01 -0.00 0.01 0.01 -0.09 -0.10 0.08 37 6 0.03 -0.02 0.06 0.00 0.00 0.01 -0.14 0.01 0.02 38 6 -0.02 0.01 -0.04 -0.00 0.01 -0.00 0.03 -0.05 0.04 39 1 0.01 0.08 0.01 -0.01 0.02 0.01 -0.10 -0.16 0.11 40 6 -0.00 -0.06 0.03 0.00 -0.00 0.00 -0.01 0.06 -0.02 41 1 0.05 -0.04 0.09 0.01 0.00 0.01 -0.21 0.04 0.02 42 6 -0.02 -0.04 -0.03 -0.00 0.00 -0.01 0.09 0.03 -0.05 43 1 -0.03 0.03 -0.09 -0.01 0.01 -0.01 0.10 -0.08 0.06 44 1 -0.01 -0.10 0.04 0.00 -0.01 0.00 0.01 0.13 -0.06 45 1 -0.03 -0.06 -0.07 -0.00 -0.00 -0.01 0.21 0.06 -0.12 46 6 -0.02 0.06 -0.13 -0.00 0.01 0.05 0.16 -0.09 -0.02 47 6 -0.00 0.07 -0.11 -0.01 -0.01 0.04 0.19 0.01 0.00 48 6 -0.02 0.05 -0.11 0.02 0.02 0.04 0.08 -0.13 -0.00 49 6 0.04 0.05 0.01 -0.01 -0.01 -0.01 0.08 0.11 0.01 50 1 -0.00 0.09 -0.15 -0.02 -0.02 0.05 0.28 0.04 -0.00 51 6 0.01 0.02 0.00 0.02 0.02 0.00 -0.04 -0.04 0.01 52 1 -0.05 0.04 -0.15 0.02 0.03 0.05 0.07 -0.21 -0.01 53 6 0.06 0.01 0.09 0.00 0.01 -0.03 -0.04 0.09 -0.01 54 1 0.06 0.05 0.05 -0.02 -0.02 -0.02 0.09 0.21 0.01 55 1 0.01 -0.01 0.04 0.03 0.03 -0.01 -0.14 -0.07 0.01 56 1 0.11 -0.03 0.21 -0.00 0.01 -0.07 -0.14 0.17 -0.04 57 6 0.02 0.01 0.04 0.18 0.09 0.18 0.01 -0.14 0.09 58 6 0.02 0.01 0.05 0.21 0.06 0.15 -0.05 -0.08 0.13 59 6 0.01 0.01 0.03 0.15 0.08 0.19 0.06 -0.11 0.02 60 6 -0.01 0.01 0.02 0.08 -0.01 -0.02 -0.07 0.02 0.08 61 1 0.03 0.01 0.06 0.30 0.08 0.20 -0.10 -0.11 0.19 62 6 -0.02 0.01 -0.01 0.00 0.01 0.00 0.04 -0.01 -0.05 63 1 0.01 0.01 0.04 0.20 0.11 0.29 0.12 -0.16 0.00 64 6 -0.03 0.01 -0.02 -0.06 -0.04 -0.15 -0.04 0.05 -0.02 65 1 -0.01 0.01 0.01 0.06 -0.03 -0.09 -0.13 0.08 0.11 66 1 -0.03 0.00 -0.03 -0.07 -0.01 -0.04 0.08 0.01 -0.13 67 1 -0.06 0.00 -0.06 -0.20 -0.09 -0.34 -0.06 0.12 -0.08 68 35 -0.04 -0.01 -0.04 -0.04 -0.00 -0.03 0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 219.9554 222.0469 230.1207 Red. masses -- 3.8585 4.9250 5.6997 Frc consts -- 0.1100 0.1431 0.1778 IR Inten -- 0.8075 2.7038 0.5927 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.02 -0.03 0.00 -0.03 -0.04 -0.00 -0.01 -0.02 2 6 0.05 -0.02 0.01 -0.08 0.03 -0.08 -0.05 -0.00 -0.04 3 1 0.15 -0.00 0.01 -0.16 0.02 -0.17 -0.10 -0.01 -0.08 4 1 0.06 -0.08 -0.02 -0.08 0.15 -0.03 -0.05 0.06 -0.02 5 6 0.00 0.12 0.13 -0.04 -0.03 -0.05 -0.02 -0.05 -0.02 6 1 -0.02 0.38 0.15 0.00 -0.08 -0.05 0.03 -0.11 -0.02 7 1 -0.03 0.03 0.38 -0.03 -0.01 -0.10 -0.03 -0.02 -0.08 8 6 0.01 0.02 -0.00 -0.05 -0.02 0.01 -0.05 -0.03 0.07 9 1 0.01 0.03 -0.00 -0.05 -0.06 -0.01 -0.04 -0.08 0.05 10 1 -0.04 0.04 -0.07 -0.06 -0.02 0.06 -0.07 -0.04 0.11 11 15 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.00 0.06 12 46 -0.01 0.02 -0.02 -0.01 -0.01 -0.03 -0.01 0.10 -0.01 13 6 -0.11 0.05 0.06 -0.10 -0.02 -0.05 -0.00 -0.01 -0.02 14 6 -0.12 0.01 0.08 -0.10 -0.09 -0.02 -0.00 -0.02 -0.02 15 6 -0.09 0.08 0.07 -0.07 0.02 -0.02 0.00 -0.01 -0.02 16 6 -0.02 -0.04 0.01 -0.02 -0.13 0.01 -0.01 -0.01 -0.00 17 1 -0.16 -0.01 0.11 -0.15 -0.13 -0.02 0.00 -0.02 -0.03 18 6 0.01 0.03 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 19 1 -0.11 0.12 0.09 -0.08 0.06 -0.04 0.01 -0.01 -0.03 20 6 0.06 -0.04 -0.07 0.02 -0.08 0.02 -0.01 -0.01 0.01 21 1 0.00 -0.09 -0.00 -0.01 -0.18 0.02 -0.01 -0.01 0.01 22 1 0.05 0.05 -0.02 0.04 0.05 0.04 -0.00 -0.00 -0.00 23 1 0.15 -0.09 -0.17 0.07 -0.10 0.04 -0.02 -0.00 0.04 24 6 0.08 0.02 -0.10 0.15 0.14 0.10 0.01 0.01 0.01 25 6 0.03 0.05 -0.07 0.11 0.14 0.09 0.02 0.01 0.01 26 6 0.11 -0.05 -0.07 0.18 0.12 0.13 0.02 0.01 0.01 27 6 -0.01 0.02 0.01 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 28 1 0.01 0.09 -0.10 0.13 0.19 0.11 0.02 0.02 0.02 29 6 0.08 -0.09 0.00 0.08 -0.01 0.05 0.01 -0.00 -0.00 30 1 0.17 -0.08 -0.09 0.24 0.15 0.16 0.03 0.02 0.02 31 6 0.02 -0.06 0.04 -0.06 -0.13 -0.08 -0.00 -0.02 -0.02 32 1 -0.06 0.05 0.04 -0.10 -0.06 -0.07 0.00 -0.00 -0.01 33 1 0.10 -0.15 0.03 0.08 -0.05 0.04 0.01 -0.00 -0.00 34 1 0.00 -0.08 0.10 -0.19 -0.28 -0.21 -0.02 -0.04 -0.04 35 6 0.01 0.00 0.05 -0.00 -0.01 -0.03 0.12 0.01 -0.08 36 6 -0.01 0.01 0.04 0.01 -0.01 -0.02 0.12 0.01 -0.12 37 6 0.01 -0.02 0.05 -0.00 0.00 -0.03 0.14 -0.03 -0.10 38 6 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 39 1 -0.01 0.02 0.04 0.01 -0.03 -0.02 0.16 0.02 -0.16 40 6 0.01 -0.03 0.02 -0.00 0.01 -0.00 0.03 -0.05 0.01 41 1 0.01 -0.02 0.07 -0.01 0.01 -0.03 0.19 -0.05 -0.13 42 6 0.02 -0.03 -0.02 -0.00 0.01 0.02 -0.07 -0.03 0.11 43 1 -0.00 0.00 -0.02 0.01 -0.01 0.02 -0.03 0.01 0.01 44 1 0.01 -0.05 0.01 -0.01 0.03 0.00 0.01 -0.07 0.04 45 1 0.03 -0.04 -0.06 -0.01 0.01 0.04 -0.20 -0.04 0.25 46 6 -0.04 0.02 -0.11 0.04 -0.01 0.05 -0.07 0.02 0.08 47 6 -0.04 0.03 -0.11 0.05 0.00 0.06 -0.09 -0.04 0.06 48 6 -0.06 0.01 -0.10 0.05 -0.00 0.05 -0.03 0.04 0.07 49 6 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.06 -0.08 0.00 50 1 -0.05 0.04 -0.15 0.07 -0.01 0.08 -0.14 -0.07 0.09 51 6 -0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 0.01 0.01 52 1 -0.08 0.00 -0.14 0.06 -0.01 0.07 -0.02 0.07 0.09 53 6 0.02 -0.04 0.07 -0.00 0.05 -0.04 -0.02 -0.05 -0.03 54 1 0.01 -0.00 0.02 0.02 0.03 0.00 -0.08 -0.12 -0.02 55 1 -0.02 -0.04 0.02 0.00 0.03 -0.01 0.05 0.03 -0.01 56 1 0.07 -0.08 0.19 -0.03 0.07 -0.09 -0.00 -0.06 -0.08 57 6 -0.00 -0.05 0.01 -0.04 0.06 -0.04 0.02 -0.20 0.06 58 6 -0.02 -0.03 0.03 -0.02 0.04 -0.04 -0.04 -0.13 0.11 59 6 0.02 -0.04 0.01 -0.07 0.05 -0.01 0.11 -0.17 -0.02 60 6 -0.03 0.00 0.02 -0.01 0.00 -0.01 -0.05 0.00 0.06 61 1 -0.04 -0.04 0.05 -0.01 0.05 -0.07 -0.10 -0.16 0.18 62 6 0.02 -0.01 -0.00 -0.06 0.01 0.03 0.10 -0.03 -0.09 63 1 0.04 -0.05 0.01 -0.12 0.07 -0.02 0.19 -0.24 -0.05 64 6 -0.01 0.01 -0.01 -0.02 -0.01 0.04 0.02 0.04 -0.06 65 1 -0.04 0.02 0.02 0.02 -0.02 -0.02 -0.12 0.08 0.11 66 1 0.04 -0.00 -0.02 -0.07 0.00 0.06 0.16 -0.00 -0.18 67 1 -0.01 0.03 -0.02 -0.00 -0.03 0.07 -0.00 0.14 -0.12 68 35 0.01 -0.00 0.02 0.03 0.00 0.03 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 246.9866 257.3865 259.6908 Red. masses -- 4.0087 5.5776 6.2869 Frc consts -- 0.1441 0.2177 0.2498 IR Inten -- 1.8429 2.6364 3.6172 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.05 -0.00 0.00 0.01 0.01 0.01 0.02 2 6 0.18 -0.06 0.12 -0.07 -0.12 0.03 0.06 0.07 0.02 3 1 0.28 -0.06 0.30 0.04 -0.11 0.13 -0.01 0.07 -0.05 4 1 0.20 -0.25 0.03 -0.12 -0.26 0.04 0.08 0.17 0.03 5 6 0.14 -0.02 0.00 -0.17 -0.01 -0.00 0.12 0.00 0.05 6 1 0.04 -0.06 -0.01 -0.16 -0.03 -0.00 0.11 0.03 0.05 7 1 0.14 -0.01 -0.03 -0.26 -0.01 -0.02 0.19 -0.01 0.09 8 6 0.20 0.06 -0.08 -0.11 0.10 0.01 0.03 -0.12 0.05 9 1 0.17 0.25 0.01 -0.15 0.19 0.01 0.09 -0.28 0.04 10 1 0.35 0.08 -0.20 -0.01 0.10 -0.03 -0.11 -0.13 0.14 11 15 0.01 -0.02 -0.04 -0.02 0.01 0.03 0.01 0.00 0.01 12 46 -0.03 0.02 -0.01 -0.01 0.02 0.09 0.01 0.02 0.11 13 6 -0.00 -0.03 -0.07 -0.01 0.01 -0.10 -0.06 -0.01 0.02 14 6 0.01 -0.06 -0.07 0.01 -0.03 -0.12 -0.07 -0.04 0.04 15 6 0.01 -0.03 -0.07 0.04 0.03 -0.13 -0.07 -0.01 0.03 16 6 -0.01 -0.06 0.00 0.00 -0.01 -0.01 -0.02 -0.07 0.01 17 1 -0.00 -0.08 -0.09 0.01 -0.06 -0.16 -0.10 -0.06 0.06 18 6 -0.00 -0.02 -0.00 0.03 0.05 -0.02 -0.03 -0.03 0.02 19 1 0.02 -0.03 -0.09 0.05 0.06 -0.17 -0.08 0.01 0.05 20 6 -0.03 -0.02 0.06 -0.01 0.05 0.08 0.00 -0.08 -0.02 21 1 -0.01 -0.06 0.02 -0.00 -0.04 0.02 -0.01 -0.09 0.00 22 1 0.00 0.00 0.02 0.05 0.08 0.00 -0.00 -0.01 0.02 23 1 -0.06 -0.00 0.15 -0.05 0.08 0.22 0.05 -0.10 -0.06 24 6 0.00 0.07 0.08 0.04 0.03 -0.01 0.03 0.02 -0.06 25 6 0.01 0.07 0.09 0.02 0.04 -0.01 -0.02 0.03 -0.05 26 6 -0.01 0.09 0.08 0.06 0.00 -0.00 0.04 -0.01 -0.05 27 6 -0.03 0.02 0.02 -0.01 0.01 0.00 -0.04 0.02 -0.01 28 1 0.02 0.07 0.10 0.01 0.04 -0.03 -0.03 0.06 -0.08 29 6 -0.04 0.05 0.02 0.03 -0.03 0.01 0.03 -0.01 0.01 30 1 -0.02 0.12 0.10 0.08 -0.01 -0.02 0.06 -0.02 -0.07 31 6 -0.08 -0.00 -0.04 0.00 -0.03 0.01 -0.01 0.01 0.03 32 1 -0.04 -0.00 -0.01 -0.04 0.01 -0.00 -0.07 0.03 -0.01 33 1 -0.06 0.05 0.00 0.04 -0.05 0.02 0.05 -0.04 0.03 34 1 -0.12 -0.06 -0.12 -0.02 -0.05 0.01 -0.01 0.01 0.07 35 6 0.02 0.02 0.03 -0.05 -0.08 0.02 0.00 0.06 -0.06 36 6 -0.00 0.04 0.02 -0.00 -0.12 0.06 -0.02 0.09 -0.09 37 6 0.02 0.01 0.03 -0.04 -0.07 0.02 -0.00 0.09 -0.07 38 6 -0.02 0.02 -0.01 0.05 -0.10 0.05 -0.05 0.09 -0.06 39 1 -0.01 0.07 0.01 -0.00 -0.17 0.06 -0.01 0.11 -0.10 40 6 0.01 -0.01 0.00 0.01 -0.05 0.02 -0.04 0.10 -0.04 41 1 0.02 0.00 0.04 -0.06 -0.07 0.02 -0.00 0.10 -0.10 42 6 -0.00 0.00 -0.02 0.07 -0.07 0.02 -0.09 0.11 -0.01 43 1 -0.03 0.03 -0.02 0.08 -0.11 0.06 -0.05 0.09 -0.04 44 1 0.02 -0.03 -0.00 0.02 -0.00 -0.00 -0.05 0.08 -0.02 45 1 -0.00 -0.01 -0.05 0.12 -0.06 0.00 -0.13 0.11 0.04 46 6 -0.05 -0.01 -0.04 -0.02 0.05 -0.04 0.06 -0.09 0.00 47 6 -0.06 -0.02 -0.06 -0.02 0.07 -0.06 0.08 -0.07 0.02 48 6 -0.06 -0.01 -0.04 -0.00 0.08 -0.06 0.01 -0.13 0.03 49 6 -0.04 -0.05 -0.02 0.02 0.04 -0.00 0.00 -0.01 0.00 50 1 -0.08 -0.02 -0.07 -0.04 0.09 -0.09 0.12 -0.06 0.04 51 6 -0.03 -0.04 -0.00 0.03 0.06 -0.02 -0.06 -0.08 0.02 52 1 -0.07 -0.01 -0.06 -0.01 0.11 -0.08 0.01 -0.19 0.03 53 6 -0.01 -0.07 0.03 0.07 0.03 0.05 -0.08 -0.01 -0.03 54 1 -0.03 -0.05 -0.01 0.03 0.02 0.01 0.01 0.05 -0.00 55 1 -0.01 -0.04 0.01 0.04 0.05 -0.01 -0.10 -0.10 0.02 56 1 0.01 -0.09 0.08 0.12 -0.01 0.13 -0.14 0.04 -0.07 57 6 0.00 -0.02 -0.01 0.00 -0.01 -0.07 -0.01 -0.01 -0.09 58 6 0.00 -0.02 -0.01 0.02 -0.03 -0.11 -0.00 -0.03 -0.14 59 6 0.01 -0.02 -0.03 0.02 -0.01 -0.11 -0.01 -0.01 -0.14 60 6 0.01 -0.00 -0.01 0.06 -0.03 -0.06 0.05 -0.03 -0.07 61 1 -0.01 -0.02 -0.02 0.02 -0.03 -0.15 -0.01 -0.03 -0.18 62 6 0.02 -0.00 -0.03 0.07 -0.01 -0.06 0.06 -0.01 -0.05 63 1 0.02 -0.03 -0.05 0.01 -0.03 -0.16 -0.03 -0.02 -0.18 64 6 0.02 0.00 -0.01 0.12 -0.01 -0.01 0.13 -0.02 0.02 65 1 0.00 0.01 0.00 0.06 -0.02 -0.05 0.05 -0.02 -0.06 66 1 0.02 -0.00 -0.04 0.07 -0.01 -0.04 0.07 -0.01 -0.01 67 1 0.03 0.01 -0.01 0.17 -0.01 0.06 0.20 -0.01 0.12 68 35 0.00 -0.00 0.01 -0.02 -0.01 -0.04 -0.03 -0.01 -0.06 31 32 33 A A A Frequencies -- 262.2757 273.4814 280.8808 Red. masses -- 10.5033 4.7877 4.8662 Frc consts -- 0.4257 0.2110 0.2262 IR Inten -- 4.8139 0.4612 0.9026 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.00 -0.00 -0.04 -0.00 0.02 0.02 -0.01 -0.03 2 6 -0.02 -0.07 0.00 -0.05 -0.09 0.06 -0.08 -0.09 -0.02 3 1 0.04 -0.06 0.04 0.03 -0.09 0.15 -0.03 -0.08 -0.02 4 1 -0.03 -0.13 -0.01 -0.05 -0.20 0.02 -0.11 -0.12 -0.00 5 6 -0.07 -0.00 -0.00 -0.10 -0.02 0.08 -0.14 0.00 0.04 6 1 -0.05 0.01 0.00 -0.10 0.08 0.09 -0.12 0.11 0.04 7 1 -0.12 -0.01 0.00 -0.12 -0.06 0.17 -0.21 -0.03 0.13 8 6 -0.03 0.06 -0.00 -0.07 -0.03 0.02 -0.09 0.04 -0.00 9 1 -0.06 0.15 0.02 -0.09 -0.03 -0.02 -0.13 0.09 -0.03 10 1 0.05 0.07 -0.05 -0.08 -0.03 0.02 -0.06 0.04 -0.04 11 15 0.01 0.00 0.01 0.03 0.00 0.01 0.02 0.00 0.01 12 46 0.22 0.02 0.00 0.01 -0.00 -0.02 -0.05 -0.01 -0.00 13 6 -0.01 -0.06 -0.06 -0.07 0.06 -0.12 0.14 -0.06 0.06 14 6 -0.00 -0.10 -0.06 -0.05 0.02 -0.14 0.15 0.01 0.02 15 6 -0.01 -0.07 -0.08 0.02 0.14 -0.14 0.09 -0.14 0.04 16 6 -0.03 -0.09 0.01 -0.00 0.02 -0.02 0.04 0.06 -0.01 17 1 -0.01 -0.13 -0.09 -0.07 -0.02 -0.17 0.22 0.06 0.01 18 6 -0.02 -0.07 -0.02 0.07 0.15 -0.04 -0.02 -0.11 0.00 19 1 0.00 -0.08 -0.09 0.02 0.22 -0.19 0.11 -0.22 0.05 20 6 -0.06 -0.07 0.07 0.04 0.11 0.07 -0.06 -0.00 0.01 21 1 -0.04 -0.08 0.03 -0.00 -0.06 0.03 0.02 0.15 -0.03 22 1 -0.01 -0.05 -0.00 0.11 0.20 -0.02 -0.08 -0.17 -0.01 23 1 -0.09 -0.05 0.15 0.04 0.13 0.19 -0.15 0.03 0.02 24 6 0.02 0.08 -0.07 -0.01 -0.06 0.06 0.05 0.09 -0.08 25 6 -0.07 0.11 -0.07 0.05 -0.10 0.04 -0.02 0.14 -0.05 26 6 0.02 0.05 -0.08 -0.02 -0.06 0.05 0.07 0.07 -0.06 27 6 -0.10 0.09 -0.01 0.08 -0.08 0.00 -0.08 0.10 0.00 28 1 -0.10 0.14 -0.11 0.06 -0.15 0.06 -0.05 0.20 -0.08 29 6 -0.02 0.02 -0.02 0.02 -0.03 0.02 0.01 0.00 -0.02 30 1 0.04 0.03 -0.09 -0.03 -0.06 0.05 0.12 0.06 -0.06 31 6 -0.07 0.06 0.03 0.08 -0.05 0.00 -0.08 0.02 -0.00 32 1 -0.14 0.11 0.01 0.10 -0.09 -0.01 -0.13 0.13 0.02 33 1 0.01 -0.04 0.01 -0.00 0.01 -0.01 0.03 -0.07 0.00 34 1 -0.09 0.06 0.08 0.10 -0.02 -0.02 -0.14 -0.04 0.01 35 6 0.01 0.02 0.05 0.07 0.09 0.04 0.07 0.07 0.06 36 6 -0.01 0.03 0.04 0.01 0.14 0.00 0.02 0.11 0.04 37 6 0.01 0.00 0.06 0.07 0.05 0.05 0.08 0.02 0.08 38 6 -0.01 0.02 0.00 -0.05 0.10 -0.04 -0.03 0.07 -0.02 39 1 -0.02 0.06 0.06 0.00 0.21 0.01 0.01 0.18 0.04 40 6 0.01 -0.02 0.02 0.01 -0.00 0.02 0.03 -0.04 0.03 41 1 0.02 -0.01 0.08 0.10 0.03 0.08 0.11 -0.01 0.11 42 6 0.01 -0.01 -0.03 -0.05 0.03 -0.04 -0.02 -0.01 -0.03 43 1 -0.02 0.03 -0.02 -0.09 0.12 -0.07 -0.07 0.10 -0.06 44 1 0.02 -0.04 0.01 0.01 -0.07 0.02 0.03 -0.11 0.03 45 1 0.03 -0.02 -0.08 -0.09 -0.00 -0.07 -0.04 -0.04 -0.08 46 6 -0.04 -0.00 0.01 0.05 -0.08 -0.02 0.05 -0.07 -0.04 47 6 -0.06 -0.03 -0.01 0.07 -0.06 0.00 0.07 -0.04 -0.02 48 6 -0.05 -0.01 0.00 -0.00 -0.12 0.01 0.00 -0.10 -0.01 49 6 -0.05 -0.05 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 50 1 -0.09 -0.04 -0.01 0.10 -0.06 0.01 0.10 -0.03 -0.02 51 6 -0.03 -0.03 0.01 -0.06 -0.08 0.02 -0.05 -0.07 0.01 52 1 -0.06 -0.00 -0.01 -0.00 -0.18 0.00 -0.00 -0.16 -0.02 53 6 -0.03 -0.06 0.01 -0.08 -0.02 -0.02 -0.06 -0.01 -0.00 54 1 -0.05 -0.05 -0.01 0.01 0.05 0.00 0.02 0.06 0.01 55 1 -0.01 -0.02 0.01 -0.10 -0.10 0.02 -0.09 -0.09 0.02 56 1 -0.02 -0.07 0.02 -0.13 0.02 -0.04 -0.10 0.02 -0.00 57 6 -0.08 -0.03 0.04 -0.00 0.01 0.01 0.01 0.01 0.00 58 6 -0.19 0.02 0.06 -0.01 0.01 0.02 0.04 -0.00 0.01 59 6 -0.17 -0.04 0.04 -0.01 0.01 0.02 0.03 0.01 0.01 60 6 -0.17 0.05 0.11 -0.01 0.01 0.01 0.03 -0.01 -0.01 61 1 -0.26 -0.01 0.07 -0.01 0.01 0.02 0.06 0.01 0.01 62 6 -0.14 0.01 0.08 -0.02 0.00 0.01 0.02 0.00 -0.01 63 1 -0.21 -0.03 0.01 -0.01 0.01 0.03 0.05 0.01 0.02 64 6 -0.13 0.06 0.18 -0.03 0.00 0.01 0.01 -0.01 -0.04 65 1 -0.16 0.05 0.12 -0.01 0.00 0.01 0.03 -0.01 -0.01 66 1 -0.10 0.02 0.05 -0.02 0.00 0.01 0.01 -0.00 -0.01 67 1 -0.08 0.09 0.25 -0.03 0.00 -0.01 -0.01 -0.02 -0.07 68 35 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 291.8456 339.3744 358.9977 Red. masses -- 3.7536 5.0738 3.5735 Frc consts -- 0.1884 0.3443 0.2713 IR Inten -- 0.8798 1.5603 5.4466 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.04 0.01 -0.05 -0.13 -0.01 0.08 0.12 2 6 0.06 -0.10 0.12 0.03 -0.09 -0.14 -0.04 0.15 0.13 3 1 0.15 -0.10 0.22 0.08 -0.08 -0.10 -0.13 0.14 0.07 4 1 0.09 -0.22 0.05 0.06 -0.11 -0.19 -0.06 0.22 0.19 5 6 0.03 -0.03 0.19 0.03 -0.02 -0.01 0.00 -0.02 -0.09 6 1 0.01 0.16 0.20 0.18 -0.10 -0.01 0.00 -0.45 -0.12 7 1 0.02 -0.09 0.37 -0.12 0.00 -0.10 0.06 0.13 -0.49 8 6 -0.02 -0.13 0.12 0.02 0.14 0.18 -0.01 0.11 0.08 9 1 0.01 -0.29 0.06 0.02 0.29 0.28 -0.01 0.17 0.13 10 1 -0.17 -0.14 0.22 0.20 0.15 0.08 0.08 0.11 0.06 11 15 -0.01 -0.01 0.05 -0.01 0.03 0.18 -0.01 0.03 0.09 12 46 0.00 -0.01 -0.04 0.02 -0.00 0.00 -0.01 -0.01 -0.04 13 6 0.03 -0.01 -0.02 0.02 -0.00 -0.00 -0.02 0.01 0.01 14 6 0.06 -0.01 -0.06 -0.01 0.03 0.04 -0.00 -0.04 -0.02 15 6 0.05 -0.03 -0.05 -0.00 0.02 0.04 -0.02 -0.02 -0.03 16 6 0.02 0.02 -0.01 0.00 0.03 0.00 -0.00 -0.04 0.00 17 1 0.08 -0.01 -0.09 -0.01 0.05 0.07 -0.01 -0.06 -0.04 18 6 0.02 -0.01 -0.02 -0.01 0.02 0.02 -0.01 -0.03 -0.02 19 1 0.06 -0.04 -0.07 -0.01 0.02 0.05 -0.01 -0.03 -0.04 20 6 -0.03 0.03 0.05 0.03 0.01 -0.05 -0.03 -0.04 0.04 21 1 0.01 0.03 -0.01 0.00 0.03 0.00 -0.00 -0.04 -0.00 22 1 0.01 -0.02 -0.02 -0.02 0.01 0.03 0.02 -0.02 -0.03 23 1 -0.08 0.06 0.13 0.05 -0.01 -0.11 -0.04 -0.02 0.08 24 6 0.02 0.04 -0.04 -0.05 -0.03 0.06 0.04 0.03 -0.04 25 6 -0.01 0.06 -0.03 -0.01 -0.02 0.09 0.01 -0.01 -0.08 26 6 0.04 0.02 -0.03 -0.06 0.04 0.07 0.04 -0.05 -0.07 27 6 -0.03 0.04 0.01 0.01 -0.00 0.03 -0.00 -0.01 -0.03 28 1 -0.02 0.07 -0.05 0.01 -0.03 0.12 -0.01 -0.00 -0.11 29 6 0.01 -0.01 -0.00 -0.05 0.06 0.01 0.04 -0.06 -0.01 30 1 0.06 0.01 -0.04 -0.10 0.08 0.11 0.07 -0.09 -0.10 31 6 -0.03 0.00 0.01 -0.05 0.01 -0.05 0.06 -0.01 0.05 32 1 -0.06 0.06 0.02 0.07 -0.02 0.01 -0.05 -0.01 -0.03 33 1 0.02 -0.05 0.00 -0.07 0.10 -0.01 0.05 -0.09 -0.01 34 1 -0.04 -0.02 0.03 -0.06 -0.01 -0.13 0.09 0.03 0.13 35 6 -0.08 -0.05 -0.09 -0.05 -0.02 -0.01 -0.01 -0.00 0.01 36 6 -0.03 -0.07 -0.09 -0.01 -0.03 -0.06 0.01 -0.01 -0.02 37 6 -0.08 0.03 -0.12 -0.02 0.02 -0.06 0.01 -0.00 -0.02 38 6 -0.00 -0.02 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.00 39 1 -0.01 -0.13 -0.11 0.01 -0.04 -0.08 0.02 -0.01 -0.03 40 6 -0.05 0.09 -0.06 -0.01 0.05 -0.03 0.01 0.00 -0.01 41 1 -0.12 0.06 -0.17 -0.03 0.03 -0.10 0.01 -0.00 -0.03 42 6 -0.04 0.07 0.03 -0.03 0.04 0.03 -0.01 -0.00 0.03 43 1 0.05 -0.06 0.03 0.04 -0.02 -0.01 0.02 -0.01 -0.01 44 1 -0.06 0.15 -0.06 -0.00 0.07 -0.04 0.01 0.01 -0.02 45 1 -0.04 0.10 0.11 -0.05 0.06 0.10 -0.03 0.00 0.05 46 6 0.01 0.02 0.01 0.07 -0.07 -0.05 0.04 -0.04 -0.02 47 6 0.01 0.03 -0.00 0.04 0.00 -0.14 0.02 -0.01 -0.07 48 6 0.02 0.03 -0.01 -0.03 -0.08 -0.12 -0.01 -0.05 -0.06 49 6 0.02 0.03 0.01 0.01 0.03 -0.03 0.01 0.01 -0.02 50 1 0.01 0.04 -0.01 0.05 0.04 -0.21 0.03 0.02 -0.11 51 6 0.02 0.04 -0.01 -0.07 -0.05 -0.04 -0.04 -0.03 -0.02 52 1 0.02 0.04 -0.00 -0.06 -0.12 -0.17 -0.03 -0.08 -0.08 53 6 0.04 0.03 0.01 -0.00 -0.05 0.10 -0.01 -0.03 0.05 54 1 0.02 0.01 0.01 0.03 0.10 -0.02 0.01 0.05 -0.01 55 1 0.02 0.04 -0.02 -0.13 -0.07 -0.04 -0.08 -0.04 -0.03 56 1 0.04 0.02 0.02 0.02 -0.07 0.24 0.00 -0.03 0.12 57 6 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 58 6 0.01 0.01 0.03 0.01 0.01 0.01 0.01 0.01 0.01 59 6 0.01 0.01 0.03 0.00 0.00 0.01 0.01 0.01 0.02 60 6 -0.00 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.01 61 1 0.01 0.01 0.04 0.01 0.01 0.02 0.02 0.01 0.02 62 6 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 63 1 0.01 0.01 0.05 0.01 0.01 0.03 0.02 0.01 0.02 64 6 -0.03 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 65 1 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.01 66 1 -0.02 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.02 67 1 -0.05 -0.00 -0.04 -0.02 -0.01 -0.02 -0.03 -0.01 -0.05 68 35 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 401.6022 405.6033 409.8721 Red. masses -- 2.8814 2.9004 2.9056 Frc consts -- 0.2738 0.2811 0.2876 IR Inten -- 0.0043 0.0146 0.4544 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 0.00 0.01 3 1 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.11 0.00 0.09 4 1 0.00 0.02 -0.00 -0.00 0.03 0.00 0.02 -0.12 -0.02 5 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.03 6 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 7 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.06 8 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 9 1 0.00 0.01 0.00 0.00 0.02 0.02 0.00 -0.10 -0.01 10 1 0.01 0.00 -0.00 0.02 0.00 -0.03 -0.11 -0.01 0.05 11 15 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 12 46 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 14 6 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.05 0.02 0.09 15 6 -0.01 0.01 0.03 0.01 -0.01 -0.02 0.04 -0.03 -0.09 16 6 -0.02 0.01 0.03 0.01 -0.01 -0.02 0.04 -0.04 -0.08 17 1 0.04 -0.02 -0.07 -0.02 0.02 0.04 -0.12 0.06 0.21 18 6 0.02 -0.01 -0.03 -0.01 0.01 0.02 -0.05 0.03 0.09 19 1 -0.03 0.02 0.05 0.03 -0.02 -0.05 0.09 -0.06 -0.17 20 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 21 1 -0.03 0.02 0.06 0.03 -0.02 -0.05 0.09 -0.06 -0.16 22 1 0.04 -0.02 -0.07 -0.02 0.02 0.04 -0.11 0.07 0.20 23 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 25 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.08 -0.11 -0.10 26 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.08 0.10 0.12 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.08 0.09 0.11 28 1 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.19 -0.24 -0.25 29 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.08 -0.10 -0.11 30 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.16 0.22 0.23 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 32 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.17 0.19 0.21 33 1 0.02 0.02 0.02 -0.00 -0.01 -0.01 -0.19 -0.22 -0.24 34 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 36 6 -0.00 -0.00 0.01 0.11 -0.00 -0.15 0.00 0.00 0.01 37 6 0.00 -0.00 -0.01 -0.11 0.01 0.15 0.01 -0.01 -0.01 38 6 0.01 -0.00 -0.01 -0.11 0.01 0.15 0.01 -0.00 -0.01 39 1 -0.01 0.00 0.01 0.23 -0.01 -0.33 0.00 -0.00 0.02 40 6 -0.00 0.00 0.01 0.11 -0.01 -0.15 -0.00 -0.01 0.01 41 1 0.01 0.00 -0.02 -0.25 0.01 0.34 0.03 -0.01 -0.02 42 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 43 1 0.01 -0.00 -0.01 -0.23 0.01 0.31 0.02 0.00 -0.03 44 1 -0.01 0.00 0.01 0.23 -0.01 -0.32 -0.01 -0.01 0.02 45 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 46 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 47 6 -0.00 0.00 -0.00 0.04 -0.03 0.07 0.00 0.00 -0.01 48 6 0.00 -0.00 0.00 -0.04 0.03 -0.08 0.01 -0.01 0.02 49 6 0.00 -0.00 0.00 -0.04 0.04 -0.08 0.01 -0.01 0.02 50 1 -0.00 0.00 -0.01 0.09 -0.07 0.17 -0.00 0.01 -0.02 51 6 -0.00 0.00 -0.00 0.04 -0.03 0.07 -0.01 0.00 -0.01 52 1 0.00 -0.00 0.01 -0.10 0.07 -0.18 0.03 -0.03 0.04 53 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 54 1 0.00 -0.00 0.01 -0.08 0.07 -0.16 0.02 -0.01 0.04 55 1 -0.00 0.00 -0.01 0.09 -0.07 0.17 -0.02 0.00 -0.02 56 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.02 57 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 58 6 0.12 0.01 0.17 0.01 0.00 0.01 0.02 0.00 0.02 59 6 -0.12 -0.02 -0.16 -0.01 -0.00 -0.01 -0.02 -0.00 -0.03 60 6 -0.12 -0.02 -0.16 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 61 1 0.26 0.04 0.36 0.02 0.00 0.02 0.03 0.00 0.03 62 6 0.12 0.02 0.16 0.01 0.00 0.01 0.01 0.00 0.02 63 1 -0.28 -0.05 -0.38 -0.02 -0.00 -0.03 -0.05 -0.01 -0.07 64 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 65 1 -0.26 -0.04 -0.35 -0.02 -0.00 -0.02 -0.05 -0.00 -0.06 66 1 0.25 0.04 0.34 0.02 0.00 0.02 0.03 0.01 0.04 67 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 68 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 412.7611 418.9323 424.2205 Red. masses -- 2.9008 3.0008 2.5034 Frc consts -- 0.2912 0.3103 0.2654 IR Inten -- 0.1010 0.1891 1.9127 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.04 0.04 -0.01 2 6 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.12 -0.03 0.03 3 1 -0.04 -0.00 -0.03 0.02 0.01 0.01 0.40 -0.01 0.28 4 1 -0.00 0.04 0.00 0.01 -0.01 -0.01 0.06 -0.41 -0.04 5 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.11 -0.09 6 1 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.02 -0.10 7 1 0.00 -0.01 0.02 0.01 0.01 -0.02 -0.00 0.13 -0.15 8 6 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.11 -0.01 0.02 9 1 -0.00 0.03 -0.01 0.00 -0.03 0.00 0.01 -0.35 -0.02 10 1 0.04 0.00 -0.03 -0.03 -0.00 0.01 -0.39 -0.03 0.18 11 15 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.07 0.08 -0.00 12 46 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.03 14 6 -0.01 0.01 0.01 0.08 -0.05 -0.15 -0.00 -0.02 0.01 15 6 0.01 -0.00 -0.02 -0.09 0.06 0.16 -0.03 0.00 0.02 16 6 0.01 -0.00 -0.02 -0.08 0.05 0.14 -0.02 -0.02 0.04 17 1 -0.01 0.01 0.03 0.18 -0.11 -0.33 -0.02 -0.03 0.01 18 6 -0.01 0.01 0.01 0.08 -0.05 -0.14 -0.02 -0.01 0.00 19 1 0.02 -0.01 -0.04 -0.19 0.12 0.32 -0.05 0.00 0.06 20 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.02 21 1 0.02 -0.01 -0.04 -0.17 0.10 0.31 -0.04 0.00 0.07 22 1 -0.01 0.01 0.03 0.17 -0.11 -0.31 -0.01 0.00 0.01 23 1 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.03 -0.05 -0.05 24 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.00 0.03 25 6 0.01 0.01 0.01 -0.06 -0.07 -0.06 0.02 0.02 0.05 26 6 -0.01 -0.01 -0.01 0.05 0.07 0.08 -0.05 -0.03 -0.02 27 6 -0.01 -0.01 -0.01 0.05 0.06 0.06 -0.02 -0.03 -0.02 28 1 0.02 0.03 0.03 -0.12 -0.15 -0.16 0.04 0.03 0.08 29 6 0.01 0.01 0.01 -0.05 -0.06 -0.07 0.00 0.04 0.03 30 1 -0.02 -0.02 -0.03 0.10 0.14 0.14 -0.09 -0.06 -0.05 31 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 32 1 -0.02 -0.02 -0.02 0.10 0.11 0.13 -0.04 -0.07 -0.07 33 1 0.02 0.02 0.03 -0.12 -0.14 -0.15 0.02 0.07 0.05 34 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 35 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 0.03 36 6 0.05 0.00 -0.07 0.02 -0.00 -0.03 0.05 0.00 -0.00 37 6 -0.05 0.01 0.08 -0.02 -0.00 0.03 0.01 -0.03 0.01 38 6 -0.06 0.01 0.07 -0.02 0.00 0.02 0.03 -0.01 0.02 39 1 0.11 0.01 -0.16 0.03 -0.00 -0.05 0.08 -0.03 -0.03 40 6 0.05 -0.00 -0.07 0.02 -0.00 -0.02 0.03 -0.05 -0.02 41 1 -0.12 0.01 0.17 -0.04 -0.00 0.06 0.05 -0.05 0.03 42 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.06 0.04 43 1 -0.12 0.01 0.15 -0.04 0.00 0.05 0.00 0.00 -0.01 44 1 0.12 -0.01 -0.15 0.04 -0.00 -0.05 0.05 -0.04 -0.05 45 1 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.02 -0.06 0.07 46 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.06 47 6 -0.08 0.06 -0.15 -0.00 0.00 -0.01 0.03 -0.02 0.00 48 6 0.08 -0.07 0.16 0.01 -0.01 0.01 0.02 -0.03 0.01 49 6 0.08 -0.06 0.15 0.01 -0.00 0.01 0.02 -0.00 0.03 50 1 -0.17 0.14 -0.34 -0.01 0.01 -0.02 0.06 -0.02 0.03 51 6 -0.08 0.06 -0.14 -0.01 0.00 -0.01 -0.00 -0.02 0.02 52 1 0.20 -0.15 0.36 0.02 -0.01 0.03 0.04 -0.07 0.04 53 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.03 54 1 0.16 -0.14 0.32 0.01 -0.01 0.03 0.04 0.00 0.07 55 1 -0.16 0.13 -0.32 -0.01 0.01 -0.02 -0.00 -0.04 0.05 56 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.06 0.04 -0.08 57 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 58 6 0.00 -0.00 0.00 -0.02 0.00 -0.03 0.01 0.01 0.00 59 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.00 60 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 61 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.01 0.01 0.01 62 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 63 1 -0.00 -0.00 -0.00 0.02 0.01 0.03 0.00 0.01 0.01 64 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 65 1 -0.00 0.00 -0.00 0.03 -0.00 0.03 0.01 -0.00 0.00 66 1 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.01 67 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 68 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 452.0606 458.4995 460.0826 Red. masses -- 4.4381 5.7057 6.9892 Frc consts -- 0.5344 0.7067 0.8717 IR Inten -- 16.1387 8.2984 9.9584 Atom AN X Y Z X Y Z X Y Z 1 15 0.11 0.03 -0.00 -0.15 0.20 -0.09 -0.12 -0.06 0.00 2 6 0.02 -0.03 -0.01 0.01 0.01 0.01 -0.00 0.03 0.03 3 1 0.12 -0.03 0.09 0.19 -0.00 0.34 -0.05 0.03 -0.04 4 1 -0.03 -0.18 -0.00 0.06 -0.33 -0.18 0.04 0.11 0.01 5 6 -0.04 0.03 -0.04 -0.01 0.04 -0.04 0.04 -0.02 0.03 6 1 0.01 -0.04 -0.04 0.01 -0.04 -0.05 0.02 -0.11 0.02 7 1 -0.08 0.05 -0.10 0.02 0.06 -0.11 0.04 0.02 -0.06 8 6 -0.08 0.01 0.04 -0.04 -0.00 0.01 0.04 0.02 0.06 9 1 -0.05 -0.22 -0.09 -0.01 -0.06 0.02 0.03 -0.23 -0.16 10 1 -0.25 -0.01 0.18 -0.10 0.00 -0.02 -0.10 -0.03 0.35 11 15 0.17 -0.02 0.01 0.01 -0.10 0.03 0.14 0.27 -0.06 12 46 -0.02 0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.01 13 6 0.01 0.01 -0.05 0.05 0.03 0.04 -0.01 -0.02 0.05 14 6 -0.02 -0.01 0.01 0.07 -0.04 0.03 0.01 0.02 -0.01 15 6 -0.04 0.00 -0.02 -0.00 -0.04 0.02 0.05 -0.00 0.02 16 6 -0.01 -0.03 0.03 0.01 -0.03 0.02 0.01 0.04 -0.03 17 1 -0.06 -0.03 0.03 0.06 -0.06 0.01 0.06 0.05 -0.02 18 6 -0.02 -0.00 0.01 -0.04 -0.06 -0.02 0.03 0.01 -0.01 19 1 -0.05 0.00 0.02 0.00 -0.11 0.06 0.06 0.01 -0.02 20 6 0.01 -0.05 -0.02 -0.06 -0.07 0.01 -0.00 0.07 0.01 21 1 -0.02 -0.02 0.05 0.00 0.04 -0.02 0.03 0.02 -0.06 22 1 -0.02 0.04 0.05 -0.03 -0.07 -0.04 0.01 -0.03 -0.04 23 1 0.03 -0.06 -0.04 -0.07 -0.06 0.01 -0.02 0.08 0.03 24 6 0.05 0.04 0.09 -0.14 -0.05 -0.11 -0.08 -0.08 -0.13 25 6 -0.03 -0.02 0.02 0.08 0.01 -0.00 0.03 0.03 -0.02 26 6 -0.04 -0.01 -0.02 0.02 -0.04 0.08 0.05 0.02 0.02 27 6 -0.04 -0.03 -0.03 0.12 0.02 0.02 0.05 0.05 0.05 28 1 -0.06 -0.05 -0.03 0.18 -0.01 0.12 0.08 0.09 0.05 29 6 -0.04 0.00 -0.03 0.07 -0.02 0.09 0.05 0.02 0.05 30 1 -0.11 -0.05 -0.05 0.15 -0.00 0.12 0.13 0.08 0.08 31 6 0.01 0.07 0.04 0.05 -0.17 -0.07 -0.04 -0.10 -0.07 32 1 -0.05 -0.10 -0.09 0.12 0.11 0.12 0.08 0.14 0.14 33 1 -0.07 -0.04 -0.08 0.10 0.12 0.14 0.11 0.08 0.13 34 1 0.05 0.12 0.08 -0.01 -0.25 -0.16 -0.10 -0.17 -0.13 35 6 0.12 -0.04 -0.18 0.08 -0.02 -0.06 -0.01 0.01 -0.11 36 6 -0.06 -0.02 0.01 -0.03 0.01 0.00 0.01 -0.05 0.02 37 6 -0.05 0.02 0.03 0.00 0.03 0.03 -0.07 -0.07 -0.03 38 6 -0.08 0.01 0.07 -0.05 0.02 0.01 0.04 -0.04 0.07 39 1 -0.15 0.01 0.15 -0.07 0.06 0.07 -0.01 -0.15 0.06 40 6 -0.06 0.04 0.07 -0.02 0.03 0.03 -0.03 -0.04 0.02 41 1 -0.19 0.04 0.14 -0.07 0.05 0.07 -0.08 -0.08 0.04 42 6 0.07 0.04 -0.14 0.01 0.04 -0.07 0.09 -0.08 0.00 43 1 -0.15 -0.01 0.23 -0.09 0.01 0.09 -0.01 -0.04 0.12 44 1 -0.15 0.04 0.19 -0.06 -0.00 0.09 -0.07 0.05 0.06 45 1 0.16 0.05 -0.24 0.04 0.04 -0.12 0.14 -0.06 -0.03 46 6 0.03 0.01 0.09 -0.00 -0.03 0.04 0.05 0.08 -0.00 47 6 -0.04 -0.01 -0.01 -0.01 0.03 0.01 -0.01 -0.08 -0.04 48 6 -0.05 0.03 0.01 0.01 0.01 -0.01 -0.09 -0.00 0.05 49 6 -0.04 -0.03 -0.04 -0.00 0.03 -0.01 -0.03 -0.11 -0.02 50 1 -0.11 -0.01 -0.04 -0.00 0.04 -0.02 -0.12 -0.13 -0.01 51 6 -0.04 0.02 -0.02 0.02 0.02 -0.03 -0.10 -0.03 0.03 52 1 -0.07 0.04 -0.03 0.01 0.05 -0.02 -0.11 -0.10 0.02 53 6 0.00 -0.07 0.05 0.05 0.02 0.02 -0.12 -0.14 -0.00 54 1 -0.07 -0.01 -0.10 -0.02 0.01 -0.04 -0.01 -0.03 0.00 55 1 -0.01 0.06 -0.08 -0.01 0.02 -0.04 -0.02 0.00 0.01 56 1 0.04 -0.11 0.10 0.06 0.01 0.05 -0.12 -0.14 -0.01 57 6 -0.05 -0.01 -0.05 0.03 -0.01 0.03 0.02 0.01 0.02 58 6 0.01 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 59 6 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 60 6 0.02 0.00 0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.01 61 1 0.05 0.00 0.07 -0.04 -0.02 -0.03 -0.02 0.01 -0.04 62 6 0.02 0.00 0.03 -0.01 -0.00 -0.02 -0.02 -0.00 -0.01 63 1 0.04 -0.00 0.04 -0.02 -0.02 -0.03 -0.02 0.02 -0.01 64 6 -0.03 -0.00 -0.04 0.01 0.01 0.03 0.01 0.00 0.02 65 1 0.04 0.01 0.06 -0.04 -0.00 -0.04 -0.01 -0.01 -0.03 66 1 0.06 0.01 0.07 -0.02 -0.00 -0.05 -0.03 -0.00 -0.02 67 1 -0.05 -0.01 -0.08 0.03 0.01 0.05 0.02 -0.00 0.04 68 35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 479.7256 485.2404 492.2849 Red. masses -- 4.7218 3.6729 3.5447 Frc consts -- 0.6402 0.5095 0.5061 IR Inten -- 27.0213 5.9335 6.6728 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.17 -0.08 0.02 0.02 -0.00 -0.00 -0.01 0.01 2 6 -0.07 -0.06 -0.11 -0.01 -0.01 -0.01 0.00 0.00 0.02 3 1 -0.17 -0.08 -0.04 -0.00 -0.01 0.02 0.06 0.01 0.06 4 1 0.00 0.02 -0.16 -0.02 -0.03 -0.01 -0.03 -0.08 0.03 5 6 -0.01 -0.07 0.09 -0.02 -0.00 0.00 -0.03 0.03 -0.04 6 1 0.03 0.25 0.11 -0.02 0.03 0.01 -0.08 0.05 -0.04 7 1 -0.05 -0.17 0.35 -0.03 -0.01 0.03 0.00 0.02 -0.01 8 6 0.07 -0.02 -0.02 -0.01 -0.01 -0.01 -0.03 -0.04 -0.08 9 1 -0.01 0.11 -0.06 -0.01 -0.07 -0.06 -0.01 -0.19 -0.17 10 1 0.21 -0.02 -0.02 -0.05 -0.02 0.04 -0.17 -0.05 0.01 11 15 0.04 0.10 -0.03 0.03 0.02 -0.01 0.04 0.00 -0.04 12 46 -0.00 -0.01 0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.01 13 6 -0.03 0.09 0.10 0.02 -0.00 -0.03 0.02 -0.02 -0.05 14 6 0.04 -0.05 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 15 6 -0.04 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 16 6 0.03 -0.07 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 17 1 0.04 -0.12 -0.07 -0.01 -0.00 0.02 -0.02 0.02 0.03 18 6 -0.03 -0.06 -0.06 -0.01 0.00 0.01 -0.01 0.01 0.02 19 1 0.02 -0.12 -0.06 -0.02 0.00 0.03 -0.02 0.02 0.03 20 6 -0.08 -0.08 0.08 0.01 -0.02 -0.02 0.02 -0.00 -0.03 21 1 0.07 -0.04 -0.12 -0.02 0.02 0.05 -0.03 0.02 0.06 22 1 0.06 -0.06 -0.15 -0.02 0.01 0.04 -0.03 0.02 0.06 23 1 -0.11 -0.06 0.13 0.02 -0.03 -0.04 0.03 -0.01 -0.05 24 6 0.03 0.10 0.13 0.03 0.03 0.04 -0.03 -0.04 -0.04 25 6 0.01 -0.04 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 26 6 -0.03 -0.05 0.04 -0.02 -0.02 -0.01 0.01 0.01 -0.00 27 6 0.01 -0.06 -0.06 -0.02 -0.02 -0.02 0.01 0.02 0.02 28 1 -0.01 -0.14 -0.03 -0.02 -0.02 -0.01 0.02 0.03 0.02 29 6 -0.03 -0.06 -0.03 -0.01 -0.01 -0.02 0.01 0.02 0.02 30 1 -0.07 -0.11 -0.02 -0.04 -0.04 -0.04 0.03 0.03 0.02 31 6 0.11 0.02 0.06 0.02 0.03 0.03 -0.02 -0.02 -0.02 32 1 -0.04 -0.13 -0.13 -0.04 -0.06 -0.06 0.03 0.05 0.05 33 1 -0.12 -0.08 -0.13 -0.03 -0.03 -0.04 0.04 0.04 0.05 34 1 0.15 0.08 0.10 0.04 0.06 0.05 -0.04 -0.05 -0.05 35 6 -0.09 0.01 0.08 -0.03 0.00 0.03 -0.10 0.01 0.15 36 6 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 37 6 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 38 6 0.05 -0.02 -0.02 0.01 0.00 -0.01 0.04 0.01 -0.06 39 1 0.06 -0.06 -0.08 0.02 -0.00 -0.04 0.09 0.01 -0.13 40 6 0.02 -0.01 -0.04 0.01 0.00 -0.02 0.05 0.00 -0.06 41 1 0.05 -0.03 -0.09 0.02 -0.00 -0.02 0.09 0.00 -0.09 42 6 -0.02 -0.02 0.08 -0.02 0.00 0.02 -0.07 0.01 0.08 43 1 0.10 -0.02 -0.10 0.03 0.00 -0.04 0.12 0.01 -0.18 44 1 0.08 0.02 -0.12 0.04 0.00 -0.05 0.15 -0.01 -0.19 45 1 -0.05 -0.02 0.12 -0.03 0.00 0.04 -0.12 0.01 0.14 46 6 0.01 0.04 -0.01 0.05 -0.03 0.09 0.10 -0.08 0.22 47 6 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 48 6 -0.03 0.01 0.02 -0.01 0.01 0.00 -0.02 0.02 0.01 49 6 -0.00 -0.04 -0.00 -0.02 0.00 -0.04 -0.05 0.02 -0.09 50 1 -0.04 -0.04 0.01 -0.05 0.02 -0.07 -0.12 0.07 -0.16 51 6 -0.03 -0.01 0.02 -0.03 0.02 -0.04 -0.05 0.05 -0.09 52 1 -0.03 -0.03 0.01 -0.05 0.03 -0.06 -0.09 0.09 -0.13 53 6 -0.04 -0.04 -0.01 0.02 -0.04 0.06 0.07 -0.06 0.13 54 1 0.01 -0.02 0.01 -0.06 0.04 -0.11 -0.14 0.09 -0.27 55 1 0.01 0.00 0.02 -0.06 0.05 -0.11 -0.12 0.13 -0.27 56 1 -0.05 -0.04 -0.02 0.05 -0.06 0.10 0.12 -0.11 0.22 57 6 -0.04 -0.00 -0.05 0.20 0.03 0.26 -0.07 -0.01 -0.09 58 6 0.01 0.00 0.00 -0.02 -0.00 -0.03 0.01 0.00 0.01 59 6 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 60 6 0.02 0.00 0.02 -0.08 -0.01 -0.11 0.03 0.00 0.04 61 1 0.04 0.01 0.04 -0.17 -0.03 -0.23 0.06 0.01 0.07 62 6 0.01 0.01 0.02 -0.08 -0.01 -0.11 0.03 0.00 0.04 63 1 0.03 0.01 0.04 -0.17 -0.02 -0.23 0.05 0.01 0.08 64 6 -0.02 -0.00 -0.03 0.12 0.02 0.17 -0.04 -0.01 -0.06 65 1 0.05 0.01 0.06 -0.23 -0.04 -0.33 0.08 0.01 0.11 66 1 0.04 0.01 0.07 -0.25 -0.04 -0.34 0.08 0.01 0.12 67 1 -0.04 -0.01 -0.05 0.20 0.03 0.28 -0.06 -0.01 -0.09 68 35 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 50 51 A A A Frequencies -- 498.6987 525.3858 536.4928 Red. masses -- 3.6699 5.4996 4.6748 Frc consts -- 0.5377 0.8944 0.7928 IR Inten -- 14.9064 90.7492 21.5262 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.07 0.00 0.20 0.05 0.04 -0.13 -0.06 -0.02 2 6 0.06 -0.00 -0.07 -0.01 -0.01 0.00 0.02 0.03 -0.00 3 1 0.17 0.01 -0.07 -0.05 -0.01 -0.08 0.22 0.04 0.14 4 1 0.03 -0.08 -0.06 -0.09 0.07 0.13 0.02 -0.23 -0.10 5 6 0.04 0.09 -0.09 -0.06 0.01 -0.01 -0.01 0.08 -0.09 6 1 0.06 0.04 -0.09 -0.02 -0.02 -0.01 0.02 -0.16 -0.11 7 1 0.03 0.09 -0.11 -0.10 0.01 -0.04 0.00 0.15 -0.29 8 6 -0.03 -0.00 -0.02 -0.04 0.03 0.01 -0.03 0.03 0.00 9 1 0.06 -0.20 -0.02 -0.07 0.03 -0.02 -0.00 -0.14 -0.08 10 1 -0.20 -0.01 0.06 -0.05 0.03 -0.03 -0.21 0.03 0.02 11 15 -0.03 -0.02 0.01 0.12 -0.04 0.02 0.17 -0.07 0.03 12 46 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.01 0.01 13 6 -0.15 0.08 0.27 -0.05 0.09 0.04 0.00 -0.05 0.02 14 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.00 0.00 0.01 0.00 15 6 0.02 -0.00 -0.01 -0.07 0.02 -0.04 0.06 -0.02 0.03 16 6 0.06 -0.03 -0.12 0.03 -0.06 -0.01 -0.01 0.03 -0.02 17 1 0.10 -0.04 -0.19 -0.05 -0.08 -0.06 0.05 0.06 0.01 18 6 0.07 -0.03 -0.11 -0.01 -0.00 -0.05 0.03 -0.00 0.01 19 1 0.12 -0.05 -0.19 -0.04 -0.02 -0.07 0.05 0.02 0.02 20 6 -0.08 0.08 0.17 -0.03 -0.05 0.06 0.01 0.06 -0.01 21 1 0.19 -0.13 -0.35 0.06 -0.07 -0.07 -0.00 0.02 -0.02 22 1 0.19 -0.12 -0.33 0.09 0.03 -0.10 -0.02 -0.05 0.01 23 1 -0.15 0.12 0.29 -0.03 -0.05 0.09 -0.00 0.06 -0.01 24 6 0.02 -0.00 0.01 -0.09 -0.20 -0.14 0.05 0.10 0.07 25 6 -0.01 -0.01 0.01 -0.05 -0.04 0.03 0.03 0.03 -0.01 26 6 -0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 27 6 -0.01 -0.00 0.01 0.03 0.06 0.10 -0.02 -0.03 -0.05 28 1 -0.02 -0.01 -0.01 0.03 0.10 0.13 -0.01 -0.05 -0.08 29 6 -0.01 0.01 -0.01 0.04 0.10 0.04 -0.02 -0.05 -0.02 30 1 -0.02 0.01 -0.01 0.03 0.14 0.11 -0.01 -0.07 -0.07 31 6 -0.02 0.02 0.00 -0.12 -0.04 -0.11 0.06 0.02 0.06 32 1 -0.00 -0.01 -0.00 0.20 0.19 0.23 -0.12 -0.10 -0.13 33 1 -0.01 -0.01 -0.01 0.16 0.21 0.19 -0.08 -0.12 -0.10 34 1 -0.01 0.02 0.00 -0.15 -0.08 -0.17 0.07 0.03 0.08 35 6 0.03 0.01 -0.02 -0.06 -0.05 0.11 -0.07 -0.07 0.14 36 6 0.01 0.01 0.01 -0.04 -0.03 -0.02 -0.06 -0.03 -0.03 37 6 0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 0.03 0.02 38 6 -0.01 0.01 0.01 0.01 -0.01 -0.06 0.00 -0.01 -0.08 39 1 -0.01 0.02 0.02 0.01 0.00 -0.10 0.01 0.01 -0.14 40 6 -0.01 -0.00 0.01 0.04 0.04 -0.04 0.05 0.05 -0.05 41 1 -0.00 0.00 0.03 0.02 0.04 -0.10 0.01 0.06 -0.12 42 6 0.01 -0.00 -0.02 -0.07 0.06 0.04 -0.09 0.08 0.05 43 1 -0.03 0.01 0.03 0.12 -0.03 -0.13 0.15 -0.05 -0.17 44 1 -0.02 -0.01 0.04 0.11 0.01 -0.14 0.15 0.01 -0.18 45 1 0.01 -0.00 -0.03 -0.08 0.06 0.07 -0.10 0.09 0.08 46 6 0.03 -0.04 0.07 -0.05 0.07 -0.10 -0.06 0.09 -0.10 47 6 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 48 6 0.01 -0.00 -0.01 -0.03 0.03 0.01 -0.04 0.04 0.01 49 6 -0.01 0.02 -0.03 0.02 -0.04 0.04 0.02 -0.05 0.04 50 1 -0.01 0.04 -0.06 0.00 -0.05 0.10 -0.02 -0.05 0.11 51 6 -0.01 0.01 -0.04 0.02 -0.02 0.06 0.02 -0.01 0.06 52 1 -0.01 0.03 -0.05 0.02 -0.02 0.09 0.01 -0.01 0.10 53 6 0.04 -0.00 0.04 -0.05 0.00 -0.07 -0.05 -0.00 -0.08 54 1 -0.05 0.04 -0.09 0.07 -0.08 0.14 0.08 -0.10 0.15 55 1 -0.05 0.03 -0.09 0.11 -0.05 0.16 0.13 -0.05 0.17 56 1 0.05 -0.01 0.08 -0.06 0.01 -0.11 -0.06 0.00 -0.11 57 6 0.01 0.00 0.01 0.02 0.00 0.04 0.01 -0.00 -0.00 58 6 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 59 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 61 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.04 -0.00 0.00 0.01 62 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 63 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 64 6 0.01 0.00 0.01 0.02 0.00 0.02 -0.00 0.00 0.01 65 1 -0.01 -0.00 -0.02 -0.04 -0.01 -0.05 0.00 0.00 -0.00 66 1 -0.02 -0.00 -0.03 -0.04 -0.00 -0.05 0.00 -0.00 -0.01 67 1 0.02 0.00 0.02 0.02 0.00 0.02 -0.00 0.00 0.01 68 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 629.2870 631.1068 632.5679 Red. masses -- 6.3953 6.1287 6.3667 Frc consts -- 1.4921 1.4382 1.5010 IR Inten -- 0.4200 4.9457 0.3632 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 0.00 -0.01 -0.01 2 6 0.00 0.00 0.01 0.00 0.03 0.08 0.00 0.01 0.03 3 1 0.00 0.00 0.01 -0.00 0.03 0.06 0.00 0.01 0.03 4 1 0.00 0.01 0.01 0.02 0.04 0.06 -0.01 0.00 0.04 5 6 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.01 6 1 -0.00 -0.03 0.00 -0.00 -0.21 0.04 -0.06 0.01 -0.01 7 1 0.00 0.01 -0.02 -0.01 0.05 -0.13 0.02 -0.00 0.01 8 6 -0.00 0.00 0.01 -0.02 0.03 0.07 0.00 -0.02 -0.05 9 1 -0.00 0.00 0.00 -0.03 0.02 0.04 -0.00 -0.01 -0.05 10 1 -0.00 0.00 0.01 -0.02 0.03 0.09 -0.00 -0.02 -0.07 11 15 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 0.00 -0.00 0.02 12 46 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.01 0.00 -0.00 0.04 -0.01 0.04 0.03 -0.02 0.02 14 6 -0.00 0.01 -0.01 0.03 -0.09 0.06 0.02 -0.07 0.04 15 6 -0.01 -0.01 0.00 0.09 0.06 0.04 0.07 0.04 0.03 16 6 0.01 0.01 0.01 -0.10 -0.06 -0.04 -0.08 -0.05 -0.03 17 1 -0.00 0.01 -0.02 0.08 -0.06 0.05 0.06 -0.04 0.04 18 6 0.01 -0.01 0.01 -0.03 0.10 -0.06 -0.02 0.08 -0.04 19 1 -0.01 -0.00 -0.01 0.11 0.01 0.04 0.08 0.01 0.04 20 6 0.01 0.00 0.00 -0.04 0.02 -0.02 -0.03 0.02 -0.02 21 1 0.02 -0.00 0.01 -0.09 -0.02 -0.08 -0.08 -0.01 -0.05 22 1 0.02 -0.01 0.00 -0.07 0.05 -0.09 -0.06 0.04 -0.05 23 1 -0.00 0.00 -0.02 0.08 -0.02 0.05 0.06 -0.01 0.04 24 6 -0.00 -0.00 0.01 -0.03 -0.05 0.07 -0.03 -0.04 0.06 25 6 -0.01 0.00 0.01 -0.18 0.03 0.11 -0.16 0.03 0.09 26 6 0.00 -0.01 0.01 0.05 -0.16 0.11 0.04 -0.14 0.10 27 6 -0.00 0.01 -0.01 -0.05 0.17 -0.12 -0.04 0.16 -0.11 28 1 -0.01 -0.00 0.01 -0.14 -0.05 0.14 -0.12 -0.04 0.13 29 6 0.02 -0.00 -0.01 0.19 -0.04 -0.11 0.17 -0.03 -0.10 30 1 -0.01 -0.01 0.01 -0.06 -0.12 0.14 -0.05 -0.11 0.13 31 6 0.00 0.00 -0.01 0.03 0.05 -0.07 0.03 0.04 -0.06 32 1 0.00 0.01 -0.01 0.06 0.12 -0.17 0.05 0.12 -0.14 33 1 0.01 0.00 -0.01 0.14 0.03 -0.17 0.13 0.04 -0.15 34 1 -0.01 -0.01 0.01 -0.10 -0.07 0.13 -0.08 -0.07 0.12 35 6 0.00 0.00 0.00 0.03 0.04 0.03 -0.04 -0.04 -0.03 36 6 0.01 -0.00 0.01 0.10 -0.02 0.08 -0.11 0.02 -0.08 37 6 0.00 0.01 0.00 0.01 0.13 0.01 -0.01 -0.13 -0.01 38 6 -0.00 -0.01 -0.00 -0.01 -0.13 -0.01 0.01 0.14 0.01 39 1 0.01 0.00 0.00 0.11 0.04 0.06 -0.11 -0.04 -0.07 40 6 -0.01 0.00 -0.01 -0.11 0.02 -0.09 0.12 -0.02 0.09 41 1 0.01 0.01 0.00 0.08 0.09 0.03 -0.07 -0.10 -0.04 42 6 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 0.04 0.05 0.02 43 1 -0.00 -0.01 -0.01 -0.06 -0.10 -0.07 0.07 0.10 0.06 44 1 -0.01 -0.00 -0.01 -0.09 -0.04 -0.11 0.10 0.04 0.10 45 1 0.01 0.00 0.00 0.08 0.05 0.05 -0.08 -0.06 -0.06 46 6 -0.01 0.00 0.00 -0.04 0.03 0.04 0.06 -0.05 -0.05 47 6 0.00 0.02 0.01 0.00 0.13 0.06 -0.01 -0.19 -0.08 48 6 -0.01 -0.00 0.01 -0.12 -0.03 0.05 0.18 0.04 -0.08 49 6 0.02 0.00 -0.01 0.13 0.03 -0.06 -0.20 -0.04 0.09 50 1 -0.01 0.01 0.01 -0.06 0.11 0.06 0.09 -0.15 -0.09 51 6 0.00 -0.02 -0.01 -0.00 -0.14 -0.06 0.00 0.21 0.08 52 1 -0.02 0.01 0.01 -0.12 0.04 0.06 0.17 -0.05 -0.10 53 6 0.01 -0.00 -0.00 0.05 -0.03 -0.03 -0.06 0.05 0.05 54 1 0.01 -0.00 -0.01 0.11 -0.04 -0.10 -0.17 0.06 0.13 55 1 0.01 -0.01 -0.01 0.05 -0.10 -0.10 -0.09 0.15 0.13 56 1 -0.01 0.01 0.01 -0.08 0.07 0.06 0.12 -0.10 -0.09 57 6 -0.00 -0.15 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 58 6 0.16 -0.25 -0.10 -0.01 0.02 0.00 0.00 -0.01 -0.01 59 6 -0.20 -0.18 0.18 0.01 0.00 -0.01 -0.01 -0.01 0.01 60 6 0.22 0.20 -0.19 -0.01 -0.01 0.01 0.01 0.01 -0.01 61 1 0.02 -0.31 0.01 -0.00 0.02 0.01 -0.00 -0.01 0.00 62 6 -0.18 0.27 0.09 0.01 -0.02 -0.00 -0.01 0.01 0.00 63 1 -0.09 -0.28 0.12 0.00 0.02 -0.00 -0.01 -0.01 0.00 64 6 0.01 0.14 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.00 65 1 0.12 0.30 -0.11 0.00 -0.02 0.01 0.01 0.01 -0.00 66 1 -0.04 0.33 -0.03 0.01 -0.02 0.00 0.00 0.01 -0.00 67 1 -0.03 -0.27 0.06 -0.00 0.02 0.00 -0.00 -0.01 0.00 68 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 633.7381 634.1418 653.9780 Red. masses -- 6.4137 6.4093 4.5696 Frc consts -- 1.5177 1.5186 1.1515 IR Inten -- 0.4516 0.2191 58.7926 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.00 0.01 0.01 0.00 0.00 -0.03 0.02 0.16 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.10 -0.21 3 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 -0.10 -0.21 4 1 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.07 -0.09 -0.12 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.04 -0.16 6 1 -0.00 0.02 -0.00 -0.00 0.01 -0.00 0.02 0.59 -0.12 7 1 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.14 0.34 8 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.04 -0.08 -0.18 9 1 -0.00 0.00 -0.01 0.00 0.00 0.02 0.11 -0.09 -0.08 10 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.08 -0.17 11 15 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.04 0.14 12 46 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.09 -0.02 0.06 0.04 -0.01 0.03 0.00 -0.03 -0.01 14 6 0.08 -0.22 0.11 0.04 -0.10 0.05 -0.00 -0.02 -0.02 15 6 0.20 0.14 0.06 0.10 0.06 0.03 0.04 0.00 -0.01 16 6 -0.23 -0.14 -0.07 -0.11 -0.07 -0.04 -0.05 -0.00 0.01 17 1 0.16 -0.13 0.13 0.08 -0.06 0.07 0.00 0.01 0.02 18 6 -0.09 0.24 -0.13 -0.04 0.11 -0.06 -0.01 0.03 0.02 19 1 0.22 0.02 0.11 0.10 0.01 0.06 0.02 0.02 0.02 20 6 -0.09 0.02 -0.06 -0.04 0.01 -0.03 0.02 0.01 -0.04 21 1 -0.25 -0.01 -0.12 -0.12 -0.01 -0.06 -0.08 0.00 0.08 22 1 -0.19 0.15 -0.14 -0.09 0.07 -0.07 -0.06 0.03 0.08 23 1 0.19 -0.06 0.12 0.09 -0.02 0.06 0.04 0.01 -0.00 24 6 0.04 0.02 -0.05 0.01 0.00 -0.01 -0.04 0.02 0.00 25 6 0.12 -0.04 -0.06 0.03 -0.01 -0.01 -0.04 0.03 -0.02 26 6 -0.02 0.12 -0.09 -0.00 0.03 -0.02 -0.00 -0.05 0.03 27 6 0.03 -0.13 0.10 0.01 -0.03 0.03 0.00 0.07 -0.05 28 1 0.08 0.04 -0.10 0.02 0.01 -0.02 0.00 -0.01 0.02 29 6 -0.13 0.04 0.07 -0.03 0.01 0.02 0.04 -0.02 0.00 30 1 0.03 0.09 -0.11 0.01 0.03 -0.03 0.02 -0.04 0.05 31 6 -0.04 -0.02 0.05 -0.01 -0.00 0.01 0.03 -0.03 -0.02 32 1 -0.02 -0.10 0.12 -0.00 -0.03 0.03 -0.00 0.11 -0.01 33 1 -0.09 -0.04 0.11 -0.02 -0.01 0.03 0.04 0.05 0.00 34 1 0.05 0.07 -0.10 0.01 0.02 -0.03 -0.00 -0.06 0.05 35 6 0.03 0.02 0.02 -0.07 -0.05 -0.05 0.02 -0.01 0.00 36 6 0.07 -0.02 0.06 -0.18 0.06 -0.14 0.02 -0.03 -0.01 37 6 0.02 0.09 0.01 -0.03 -0.24 -0.02 0.02 0.03 -0.01 38 6 -0.02 -0.10 -0.01 0.04 0.26 0.03 -0.03 -0.05 0.01 39 1 0.07 0.03 0.04 -0.17 -0.07 -0.13 0.01 0.01 0.01 40 6 -0.08 0.02 -0.06 0.20 -0.06 0.15 -0.03 0.02 0.00 41 1 0.05 0.08 0.03 -0.11 -0.19 -0.08 -0.01 0.04 0.02 42 6 -0.03 -0.02 -0.02 0.08 0.05 0.05 -0.00 0.01 -0.03 43 1 -0.05 -0.08 -0.04 0.12 0.21 0.09 -0.05 -0.06 0.06 44 1 -0.08 -0.03 -0.06 0.18 0.08 0.15 -0.07 -0.01 0.05 45 1 0.06 0.05 0.04 -0.13 -0.13 -0.11 0.03 0.04 -0.00 46 6 0.03 -0.01 -0.02 -0.06 0.03 0.04 0.01 0.04 -0.00 47 6 -0.00 -0.08 -0.03 0.00 0.17 0.07 0.02 0.03 -0.02 48 6 0.07 0.02 -0.03 -0.15 -0.04 0.06 -0.05 0.01 0.02 49 6 -0.08 -0.02 0.03 0.17 0.04 -0.07 0.06 -0.01 -0.02 50 1 0.03 -0.06 -0.04 -0.07 0.13 0.08 -0.01 -0.00 0.02 51 6 -0.00 0.08 0.03 0.00 -0.18 -0.07 -0.02 -0.03 0.01 52 1 0.06 -0.02 -0.04 -0.13 0.05 0.08 -0.04 -0.02 0.04 53 6 -0.03 0.02 0.02 0.06 -0.03 -0.04 -0.02 -0.03 -0.02 54 1 -0.07 0.03 0.05 0.14 -0.06 -0.10 0.09 0.00 0.02 55 1 -0.03 0.07 0.05 0.07 -0.14 -0.11 0.05 -0.03 0.03 56 1 0.04 -0.04 -0.04 -0.10 0.09 0.08 -0.05 -0.01 0.03 57 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.06 0.01 0.05 58 6 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.01 -0.05 0.01 59 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.05 0.00 60 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.01 61 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.05 62 6 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.05 -0.00 63 1 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.05 64 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.05 -0.01 -0.04 65 1 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.07 0.00 0.01 66 1 -0.01 0.02 -0.01 -0.00 0.01 -0.00 -0.07 0.03 0.01 67 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.03 -0.02 -0.06 68 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 668.8276 680.1753 705.7487 Red. masses -- 6.3783 4.7632 2.0691 Frc consts -- 1.6811 1.2983 0.6072 IR Inten -- 1.3466 0.4139 40.1285 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.03 -0.01 0.02 0.14 0.00 0.00 -0.00 2 6 -0.00 -0.01 -0.01 0.04 -0.13 -0.23 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 -0.01 -0.12 -0.35 0.00 0.00 0.01 4 1 -0.04 -0.01 0.03 0.06 0.06 -0.19 -0.01 -0.00 0.01 5 6 -0.01 0.01 -0.05 0.05 0.02 0.01 -0.00 -0.00 -0.01 6 1 -0.08 0.18 -0.04 0.41 -0.00 0.03 -0.02 0.03 -0.00 7 1 0.03 -0.05 0.11 -0.22 0.02 -0.04 0.01 -0.01 0.02 8 6 0.01 -0.05 -0.10 -0.01 0.13 0.25 -0.00 -0.01 -0.02 9 1 0.02 -0.01 -0.06 0.05 -0.09 0.19 -0.00 0.02 0.01 10 1 0.03 -0.04 -0.12 -0.12 0.11 0.38 0.03 -0.01 -0.02 11 15 -0.01 0.02 0.07 0.02 -0.04 -0.14 -0.00 -0.01 0.01 12 46 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.02 14 6 0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.00 0.01 15 6 0.00 0.00 -0.01 0.02 -0.00 -0.02 -0.00 0.00 0.01 16 6 -0.00 -0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 -0.02 17 1 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.03 0.02 0.06 18 6 -0.00 0.00 -0.00 -0.01 0.02 0.02 0.01 -0.01 -0.02 19 1 -0.01 0.00 0.02 0.00 0.01 0.01 -0.03 0.03 0.07 20 6 0.00 -0.01 -0.00 0.02 0.00 -0.03 -0.01 0.01 0.01 21 1 -0.01 0.01 0.02 -0.06 0.01 0.09 -0.01 -0.00 0.01 22 1 -0.01 0.02 0.02 -0.05 0.03 0.09 -0.01 -0.00 0.02 23 1 -0.01 0.00 0.02 0.02 0.01 0.01 -0.03 0.03 0.07 24 6 -0.00 -0.00 -0.00 -0.05 0.04 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.01 -0.00 0.03 -0.04 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 27 6 -0.00 0.01 -0.00 0.01 0.05 -0.04 -0.00 -0.00 -0.01 28 1 0.01 0.01 0.01 0.03 -0.01 -0.00 0.01 0.02 0.02 29 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 30 1 0.01 0.01 0.01 0.03 -0.02 0.04 0.01 0.01 0.02 31 6 -0.00 -0.00 -0.00 0.04 -0.05 -0.01 0.00 0.00 0.00 32 1 0.01 0.02 0.02 -0.03 0.10 0.01 0.00 0.01 0.01 33 1 0.02 0.02 0.02 -0.02 0.06 0.03 0.00 0.01 0.01 34 1 0.00 0.01 0.01 0.04 -0.05 0.03 0.01 0.02 0.02 35 6 0.01 -0.01 0.00 -0.00 0.02 -0.02 0.06 0.01 -0.09 36 6 0.01 -0.01 -0.01 -0.01 0.03 0.03 -0.04 0.01 0.07 37 6 0.01 0.01 -0.01 -0.03 -0.01 0.03 -0.06 -0.00 0.05 38 6 -0.01 -0.02 0.01 0.03 0.03 -0.02 0.09 0.01 -0.10 39 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.24 0.02 0.36 40 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.07 -0.01 -0.11 41 1 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.27 -0.00 0.34 42 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.04 -0.01 0.07 43 1 -0.02 -0.02 0.04 0.04 0.04 -0.08 -0.07 0.02 0.08 44 1 -0.03 -0.00 0.04 0.06 0.00 -0.09 -0.07 0.02 0.07 45 1 0.01 0.01 -0.01 -0.03 -0.03 0.03 -0.27 -0.00 0.39 46 6 0.01 0.02 0.00 -0.04 -0.06 -0.00 -0.02 0.04 -0.05 47 6 0.01 0.01 -0.01 -0.05 0.00 0.03 0.03 -0.02 0.03 48 6 -0.02 0.01 0.01 0.04 -0.04 -0.03 0.01 -0.01 0.05 49 6 0.03 -0.00 -0.01 -0.06 0.01 0.04 -0.02 0.02 -0.08 50 1 -0.00 -0.01 0.01 0.01 0.04 -0.01 0.11 -0.10 0.22 51 6 -0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.04 0.03 -0.06 52 1 -0.01 -0.01 0.02 0.04 0.03 -0.05 0.12 -0.10 0.23 53 6 -0.01 -0.01 -0.01 0.04 0.06 0.01 0.01 -0.03 0.04 54 1 0.04 0.01 0.01 -0.09 -0.05 -0.00 0.06 -0.01 0.07 55 1 0.02 -0.00 0.01 -0.06 -0.04 -0.02 0.04 -0.01 0.06 56 1 -0.02 -0.01 0.01 0.05 0.05 -0.03 0.11 -0.11 0.25 57 6 0.28 -0.06 -0.19 0.04 -0.01 -0.02 0.00 0.00 0.01 58 6 0.06 0.23 -0.08 0.00 0.03 -0.02 -0.00 -0.00 -0.00 59 6 0.03 -0.23 -0.01 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 60 6 0.05 0.22 -0.05 0.02 0.03 0.00 0.01 0.00 0.01 61 1 -0.16 0.13 0.07 -0.04 0.01 -0.02 -0.03 -0.01 -0.03 62 6 0.02 -0.24 0.03 0.01 -0.03 0.01 0.01 0.00 0.01 63 1 -0.18 -0.04 0.10 -0.04 -0.01 -0.01 -0.03 -0.00 -0.03 64 6 -0.26 0.05 0.17 -0.04 0.01 0.01 -0.00 -0.00 -0.00 65 1 0.28 -0.01 -0.19 0.04 0.00 -0.02 -0.01 -0.00 -0.01 66 1 0.27 -0.14 -0.17 0.04 -0.02 -0.02 -0.01 -0.00 -0.02 67 1 -0.27 0.06 0.14 -0.06 0.00 -0.01 -0.03 -0.01 -0.04 68 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 61 62 63 A A A Frequencies -- 707.2154 707.7419 710.6254 Red. masses -- 2.2915 2.1915 3.5958 Frc consts -- 0.6753 0.6468 1.0699 IR Inten -- 5.6210 14.2185 8.8599 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.01 0.00 0.01 0.07 0.02 -0.03 2 6 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 3 1 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.02 0.06 4 1 -0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.03 5 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.02 6 1 -0.03 0.03 -0.01 0.03 -0.01 0.01 -0.03 -0.03 0.01 7 1 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.02 -0.01 0.00 8 6 0.01 -0.01 -0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.00 9 1 0.00 -0.02 -0.05 -0.00 0.02 0.04 -0.03 0.06 0.01 10 1 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.04 -0.01 -0.05 11 15 0.02 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 12 46 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.12 -0.05 14 6 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.12 0.01 0.01 15 6 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.03 -0.03 0.11 16 6 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.11 17 1 -0.02 0.01 0.03 0.01 0.00 -0.02 -0.10 0.11 0.13 18 6 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.10 -0.07 -0.01 19 1 -0.01 0.01 0.03 0.02 -0.00 -0.02 -0.03 0.09 0.17 20 6 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 0.12 0.03 21 1 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 -0.06 -0.14 -0.02 22 1 -0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.15 0.00 23 1 -0.02 0.02 0.03 0.02 0.00 -0.02 -0.05 0.16 0.16 24 6 0.01 0.02 0.02 0.01 0.04 0.03 -0.01 0.13 0.06 25 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 -0.02 -0.00 -0.11 26 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.11 -0.07 -0.01 27 6 0.02 0.02 0.02 0.03 0.04 0.02 0.08 0.11 0.02 28 1 -0.05 -0.06 -0.07 -0.07 -0.10 -0.11 -0.11 -0.21 -0.25 29 6 0.01 0.02 0.02 0.02 0.03 0.05 -0.01 0.05 0.14 30 1 -0.05 -0.06 -0.06 -0.08 -0.10 -0.09 -0.14 -0.23 -0.16 31 6 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 0.03 -0.11 -0.04 32 1 -0.01 -0.01 -0.01 -0.03 0.00 -0.02 -0.10 0.07 -0.05 33 1 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.13 0.08 0.00 34 1 -0.05 -0.07 -0.07 -0.07 -0.12 -0.12 -0.10 -0.28 -0.24 35 6 0.02 0.03 -0.06 -0.01 -0.01 0.03 -0.01 0.01 0.01 36 6 -0.01 0.03 0.05 0.00 -0.01 -0.02 0.01 0.01 -0.00 37 6 -0.06 -0.01 0.01 0.03 0.00 -0.01 -0.00 -0.00 -0.01 38 6 0.06 0.02 -0.04 -0.03 -0.01 0.02 -0.00 0.01 0.02 39 1 -0.11 0.00 0.20 0.06 -0.00 -0.11 0.03 -0.00 -0.03 40 6 0.01 -0.01 -0.08 -0.01 0.01 0.04 -0.02 -0.00 0.00 41 1 -0.14 -0.02 0.18 0.07 0.01 -0.10 0.03 -0.01 -0.03 42 6 -0.01 -0.03 0.05 0.00 0.02 -0.02 0.01 -0.01 -0.00 43 1 -0.05 0.05 0.04 0.03 -0.02 -0.03 -0.00 0.02 -0.01 44 1 -0.06 0.04 0.01 0.03 -0.02 -0.01 -0.01 0.01 -0.01 45 1 -0.12 -0.02 0.22 0.07 0.01 -0.12 0.03 -0.01 -0.03 46 6 0.02 -0.06 0.07 -0.02 0.04 -0.06 0.01 0.00 0.01 47 6 -0.05 0.03 -0.04 0.04 -0.02 0.04 0.00 0.00 -0.01 48 6 -0.02 0.00 -0.07 0.02 -0.01 0.05 -0.00 0.01 -0.00 49 6 0.02 -0.03 0.10 -0.02 0.02 -0.08 0.01 -0.01 0.01 50 1 -0.13 0.13 -0.27 0.11 -0.10 0.22 -0.02 0.01 -0.04 51 6 0.06 -0.06 0.07 -0.04 0.04 -0.06 0.00 0.00 0.01 52 1 -0.14 0.13 -0.28 0.11 -0.10 0.23 -0.02 0.02 -0.03 53 6 -0.01 0.05 -0.05 0.01 -0.03 0.04 -0.01 -0.00 -0.00 54 1 -0.06 -0.01 -0.05 0.05 -0.00 0.05 -0.00 0.01 -0.02 55 1 -0.05 -0.02 -0.06 0.04 0.00 0.05 -0.00 0.01 -0.01 56 1 -0.14 0.15 -0.31 0.11 -0.12 0.25 -0.02 0.01 -0.04 57 6 -0.04 -0.01 -0.06 -0.05 -0.01 -0.08 0.03 0.01 0.04 58 6 0.03 0.01 0.05 0.05 0.01 0.06 -0.02 -0.01 -0.03 59 6 0.03 0.00 0.04 0.04 -0.00 0.05 -0.02 -0.00 -0.02 60 6 -0.06 -0.01 -0.08 -0.07 -0.01 -0.10 0.04 0.01 0.05 61 1 0.17 0.03 0.23 0.23 0.04 0.30 -0.13 -0.02 -0.16 62 6 -0.05 -0.01 -0.08 -0.07 -0.02 -0.10 0.04 0.01 0.05 63 1 0.18 0.02 0.25 0.24 0.03 0.32 -0.14 -0.02 -0.19 64 6 0.03 0.01 0.05 0.04 0.01 0.07 -0.02 -0.00 -0.03 65 1 0.04 0.01 0.06 0.06 0.01 0.07 -0.04 -0.01 -0.05 66 1 0.05 0.00 0.06 0.07 0.01 0.08 -0.05 -0.01 -0.06 67 1 0.18 0.03 0.26 0.24 0.04 0.35 -0.14 -0.03 -0.20 68 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 711.6961 714.6391 718.2972 Red. masses -- 2.4805 3.9653 2.6391 Frc consts -- 0.7403 1.1932 0.8023 IR Inten -- 37.9008 16.3274 17.7288 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.06 -0.01 -0.03 2 6 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.02 0.01 0.06 3 1 0.02 0.01 0.03 -0.02 -0.01 -0.06 -0.02 0.01 -0.02 4 1 0.00 -0.04 -0.04 0.03 0.05 -0.00 -0.00 0.07 0.11 5 6 0.01 0.01 -0.00 0.01 -0.01 0.02 -0.01 -0.00 0.01 6 1 0.00 -0.01 -0.00 0.06 -0.05 0.03 -0.07 -0.05 0.00 7 1 0.02 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.01 -0.03 8 6 0.01 -0.00 -0.01 -0.01 0.03 0.06 -0.01 -0.01 -0.02 9 1 0.01 -0.01 -0.01 0.00 0.00 0.06 -0.02 0.01 -0.02 10 1 0.01 -0.00 -0.01 -0.01 0.02 0.09 -0.02 -0.00 -0.04 11 15 0.01 -0.00 0.01 -0.09 0.02 -0.06 -0.01 -0.00 0.01 12 46 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.03 0.07 0.07 0.01 0.02 -0.00 -0.07 -0.01 0.10 14 6 0.07 -0.01 -0.03 0.02 0.00 0.01 -0.01 -0.03 -0.08 15 6 0.01 -0.00 -0.09 -0.01 0.01 -0.02 0.06 -0.04 -0.05 16 6 -0.00 0.03 0.10 0.02 0.00 0.01 -0.10 0.03 0.08 17 1 0.15 -0.11 -0.24 0.00 -0.01 0.01 0.19 -0.10 -0.38 18 6 -0.07 0.05 0.06 -0.02 0.01 -0.01 -0.03 0.02 0.12 19 1 0.11 -0.10 -0.23 -0.01 -0.00 0.00 0.21 -0.10 -0.33 20 6 0.01 -0.06 -0.05 -0.01 -0.02 -0.00 0.04 0.03 -0.05 21 1 0.06 0.05 -0.05 0.01 0.03 0.01 0.04 -0.12 -0.15 22 1 0.03 0.05 -0.04 -0.00 0.04 0.01 0.07 -0.10 -0.12 23 1 0.13 -0.14 -0.27 -0.01 -0.02 0.01 0.25 -0.10 -0.41 24 6 0.08 0.03 0.07 0.01 0.02 0.02 -0.09 0.04 -0.03 25 6 -0.04 -0.07 -0.02 -0.01 -0.01 -0.02 0.03 0.06 -0.05 26 6 -0.01 -0.04 -0.08 -0.02 -0.01 -0.01 -0.05 0.01 0.08 27 6 0.04 0.04 0.11 0.02 0.02 0.01 0.00 0.02 -0.09 28 1 -0.21 -0.22 -0.25 -0.05 -0.06 -0.07 0.14 0.09 0.09 29 6 0.09 0.08 0.04 0.01 0.02 0.02 -0.09 -0.04 0.04 30 1 -0.17 -0.19 -0.23 -0.04 -0.06 -0.05 0.08 0.04 0.12 31 6 -0.07 -0.00 -0.04 -0.00 -0.01 -0.01 0.08 -0.06 0.02 32 1 -0.02 -0.12 -0.07 -0.02 -0.01 -0.03 -0.04 0.15 0.03 33 1 0.00 -0.10 -0.07 -0.02 -0.01 -0.02 -0.09 0.12 0.05 34 1 -0.24 -0.22 -0.27 -0.05 -0.07 -0.07 0.17 0.05 0.11 35 6 -0.00 0.02 -0.02 0.09 -0.13 0.03 0.01 0.00 -0.02 36 6 -0.00 0.02 0.02 -0.08 -0.11 -0.04 -0.01 0.00 0.01 37 6 -0.02 -0.01 -0.00 0.12 0.03 0.10 -0.01 -0.00 0.01 38 6 0.02 0.02 -0.01 -0.05 -0.11 -0.09 0.01 0.00 -0.01 39 1 -0.01 -0.00 0.04 -0.20 0.04 0.12 -0.02 0.00 0.04 40 6 -0.01 -0.01 -0.02 0.16 0.04 0.06 0.01 -0.00 -0.02 41 1 -0.03 -0.01 0.04 -0.11 0.10 0.17 -0.04 -0.00 0.05 42 6 0.00 -0.02 0.02 -0.08 0.14 -0.05 -0.00 -0.00 0.01 43 1 -0.01 0.03 -0.01 -0.01 -0.20 0.18 -0.01 0.01 0.01 44 1 -0.02 0.02 -0.01 0.07 -0.18 0.22 -0.01 0.00 0.01 45 1 -0.02 -0.02 0.05 -0.23 0.14 0.12 -0.04 -0.00 0.05 46 6 -0.01 -0.01 -0.00 0.08 0.06 0.03 0.01 0.01 0.01 47 6 -0.01 0.00 0.01 0.07 -0.02 -0.06 0.01 -0.00 -0.01 48 6 0.00 -0.01 -0.00 -0.04 0.07 0.04 -0.01 0.01 0.00 49 6 -0.01 0.00 0.00 0.10 -0.04 -0.01 0.01 -0.01 -0.00 50 1 0.01 -0.00 0.03 -0.10 0.02 -0.23 -0.01 0.00 -0.02 51 6 0.00 -0.00 -0.01 -0.02 0.05 0.09 -0.00 0.01 0.01 52 1 0.02 -0.01 0.02 -0.18 0.07 -0.19 -0.02 0.01 -0.02 53 6 0.01 0.01 0.00 -0.07 -0.08 -0.00 -0.01 -0.01 -0.00 54 1 -0.00 -0.02 0.02 0.04 0.17 -0.17 0.01 0.02 -0.01 55 1 0.00 -0.02 0.02 -0.01 0.19 -0.14 0.01 0.02 -0.01 56 1 0.02 -0.00 0.03 -0.20 0.02 -0.24 -0.02 -0.00 -0.02 57 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 -0.00 -0.01 58 6 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 0.01 59 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.00 0.00 60 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.00 61 1 -0.07 -0.01 -0.10 0.01 0.00 0.01 0.01 0.00 0.00 62 6 0.03 0.00 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.01 63 1 -0.09 -0.01 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 64 6 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.01 65 1 -0.02 -0.00 -0.02 0.02 0.00 0.03 -0.01 -0.00 -0.01 66 1 -0.02 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.00 -0.01 67 1 -0.09 -0.01 -0.12 0.01 0.00 0.02 0.00 0.00 0.01 68 35 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 723.5402 724.8210 745.8320 Red. masses -- 5.1472 5.6302 1.6625 Frc consts -- 1.5876 1.7427 0.5449 IR Inten -- 1.7578 6.7535 53.5419 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.10 0.02 0.00 0.10 -0.02 0.00 0.00 -0.00 2 6 -0.02 0.01 -0.08 -0.04 0.01 -0.00 -0.00 -0.00 0.00 3 1 0.08 0.00 0.13 -0.05 -0.01 0.12 -0.01 -0.00 -0.00 4 1 0.02 -0.16 -0.18 -0.01 -0.06 -0.06 -0.00 0.01 0.01 5 6 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 6 1 0.15 0.01 0.01 -0.03 0.08 0.01 -0.01 0.00 -0.00 7 1 0.02 -0.00 0.01 -0.01 -0.04 0.08 -0.01 -0.00 0.00 8 6 -0.03 -0.01 0.08 0.04 0.01 -0.02 0.00 0.00 -0.00 9 1 -0.04 0.16 0.20 0.03 -0.09 -0.11 0.00 -0.01 -0.01 10 1 0.10 0.01 -0.09 -0.00 -0.02 0.13 -0.01 -0.00 0.01 11 15 -0.03 -0.09 -0.03 0.01 0.11 -0.00 0.00 -0.00 0.01 12 46 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.06 -0.10 0.04 -0.06 -0.11 0.05 -0.00 -0.00 0.00 14 6 -0.09 -0.02 -0.07 -0.10 -0.02 -0.08 -0.00 -0.00 -0.00 15 6 0.08 -0.07 0.04 0.09 -0.08 0.05 0.00 -0.00 0.00 16 6 -0.12 0.00 -0.03 -0.13 0.00 -0.03 -0.00 -0.00 -0.00 17 1 0.01 0.04 -0.12 0.02 0.04 -0.15 0.00 -0.00 -0.00 18 6 0.07 -0.06 0.10 0.08 -0.07 0.11 0.00 -0.00 0.00 19 1 0.10 0.02 -0.05 0.12 0.01 -0.07 0.00 -0.00 -0.00 20 6 0.06 0.12 -0.03 0.06 0.13 -0.03 0.00 0.00 -0.00 21 1 -0.09 -0.17 -0.00 -0.08 -0.20 -0.03 0.00 -0.01 -0.01 22 1 -0.03 -0.19 0.04 -0.02 -0.22 0.02 0.00 -0.01 -0.00 23 1 0.09 0.09 -0.11 0.11 0.09 -0.14 0.01 0.00 -0.01 24 6 0.07 -0.08 0.00 0.06 -0.06 0.01 -0.00 0.00 0.00 25 6 -0.02 -0.06 0.08 -0.01 -0.06 0.06 -0.00 0.00 -0.00 26 6 0.08 0.02 -0.07 0.06 0.02 -0.06 -0.00 0.00 0.00 27 6 -0.03 -0.08 0.07 -0.02 -0.07 0.07 0.00 0.00 -0.00 28 1 -0.03 0.04 0.08 -0.03 0.03 0.05 0.00 0.00 0.00 29 6 0.07 0.01 -0.09 0.06 0.02 -0.07 -0.00 -0.00 0.00 30 1 0.02 0.09 -0.01 0.00 0.06 -0.02 -0.00 -0.00 0.00 31 6 -0.09 0.08 -0.01 -0.08 0.07 -0.01 0.00 -0.00 -0.00 32 1 0.13 -0.10 0.07 0.12 -0.09 0.06 0.00 0.01 0.01 33 1 0.17 -0.07 0.02 0.13 -0.06 0.01 0.01 0.01 0.01 34 1 -0.05 0.13 0.05 -0.05 0.10 0.01 0.01 0.01 0.01 35 6 -0.03 0.06 -0.03 0.05 -0.09 0.03 -0.00 0.00 0.00 36 6 0.02 0.06 0.03 -0.04 -0.09 -0.04 0.00 0.00 -0.00 37 6 -0.06 -0.02 -0.03 0.08 0.03 0.05 -0.00 -0.00 -0.00 38 6 0.03 0.07 0.03 -0.05 -0.10 -0.05 0.00 0.00 0.00 39 1 0.07 -0.01 -0.02 -0.11 0.01 0.04 -0.00 0.00 0.01 40 6 -0.05 -0.02 -0.03 0.09 0.03 0.05 -0.00 -0.00 -0.00 41 1 0.03 -0.05 -0.05 -0.05 0.07 0.09 -0.00 -0.00 0.00 42 6 0.03 -0.06 0.04 -0.05 0.10 -0.05 0.00 -0.00 -0.00 43 1 0.01 0.11 -0.10 -0.01 -0.17 0.14 -0.01 0.01 0.02 44 1 -0.01 0.07 -0.11 0.03 -0.12 0.16 -0.02 0.01 0.01 45 1 0.07 -0.07 -0.04 -0.12 0.11 0.06 -0.01 -0.00 0.01 46 6 0.09 0.09 0.01 -0.09 -0.10 -0.01 0.00 -0.00 0.00 47 6 0.10 -0.03 -0.07 -0.10 0.03 0.08 -0.00 0.00 -0.00 48 6 -0.04 0.10 0.06 0.05 -0.11 -0.06 -0.00 -0.00 -0.00 49 6 0.11 -0.04 -0.05 -0.12 0.04 0.05 -0.00 0.00 -0.00 50 1 -0.04 -0.05 -0.12 0.03 0.06 0.09 0.01 -0.01 0.01 51 6 -0.04 0.10 0.09 0.05 -0.11 -0.09 -0.00 -0.00 -0.00 52 1 -0.12 0.02 -0.05 0.10 -0.01 0.02 0.01 -0.01 0.01 53 6 -0.09 -0.11 0.00 0.10 0.11 0.00 -0.00 0.00 -0.00 54 1 0.11 0.17 -0.09 -0.14 -0.16 0.05 0.01 -0.01 0.03 55 1 0.07 0.22 -0.05 -0.09 -0.21 0.01 0.01 -0.01 0.03 56 1 -0.14 -0.07 -0.11 0.12 0.09 0.08 0.01 -0.01 0.02 57 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.10 0.01 0.13 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.07 59 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.06 -0.01 -0.08 60 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 61 1 0.00 0.00 0.01 -0.00 0.00 -0.01 0.10 0.01 0.13 62 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.00 0.02 0.00 0.00 0.00 0.11 0.02 0.14 64 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.10 65 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.31 0.06 0.44 66 1 0.02 -0.00 0.01 0.00 -0.00 0.00 0.32 0.05 0.46 67 1 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.30 0.05 0.41 68 35 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 755.8408 757.3217 761.3372 Red. masses -- 1.6956 1.5481 1.7192 Frc consts -- 0.5707 0.5231 0.5871 IR Inten -- 18.5234 12.4636 6.9994 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 2 6 -0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 3 1 0.01 -0.00 -0.00 0.03 0.01 0.06 -0.04 -0.01 -0.02 4 1 0.00 -0.01 -0.01 -0.00 -0.05 -0.04 0.01 0.05 0.02 5 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.02 -0.05 0.01 -0.00 -0.02 0.00 -0.02 0.00 0.01 7 1 -0.02 0.02 -0.04 0.03 0.01 -0.01 -0.02 -0.01 0.01 8 6 0.01 0.01 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 9 1 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.03 -0.08 -0.05 10 1 -0.03 0.01 0.04 0.02 -0.00 -0.01 -0.05 0.00 0.08 11 15 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 12 46 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 15 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.01 0.01 0.01 18 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.00 0.00 0.01 20 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 21 1 -0.02 0.01 0.03 -0.04 0.05 0.08 -0.02 0.00 0.03 22 1 -0.02 0.01 0.04 -0.04 0.04 0.07 -0.01 0.00 0.02 23 1 -0.01 0.01 0.02 -0.04 0.01 0.06 -0.01 0.01 0.02 24 6 0.00 0.01 0.01 0.07 0.09 0.09 0.00 0.00 0.01 25 6 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 -0.00 -0.01 -0.00 26 6 -0.00 -0.00 -0.00 -0.04 -0.05 -0.05 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 28 1 0.01 0.01 0.01 0.11 0.13 0.15 0.00 0.00 0.01 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 30 1 0.01 0.01 0.01 0.08 0.10 0.10 -0.00 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.05 -0.06 -0.07 -0.00 -0.00 -0.00 32 1 0.02 0.02 0.02 0.28 0.34 0.37 0.01 0.01 0.01 33 1 0.02 0.02 0.02 0.27 0.31 0.34 0.01 0.01 0.01 34 1 0.01 0.02 0.02 0.22 0.28 0.30 0.01 0.01 0.01 35 6 -0.09 0.01 0.12 0.01 -0.00 -0.01 0.04 -0.01 -0.05 36 6 0.06 0.01 -0.07 -0.00 -0.00 0.00 -0.02 -0.00 0.03 37 6 0.04 -0.00 -0.07 -0.00 -0.00 0.00 -0.01 0.00 0.04 38 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 39 1 -0.10 0.01 0.16 0.00 -0.00 -0.01 0.04 0.00 -0.06 40 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 41 1 -0.09 -0.00 0.12 0.00 0.00 -0.01 0.04 0.01 -0.04 42 6 0.07 -0.02 -0.08 -0.00 0.00 0.00 -0.03 0.01 0.03 43 1 -0.32 0.04 0.43 0.02 -0.00 -0.02 0.13 -0.02 -0.17 44 1 -0.31 0.03 0.39 0.02 -0.00 -0.02 0.14 -0.03 -0.15 45 1 -0.25 -0.00 0.35 0.01 0.00 -0.02 0.10 0.00 -0.16 46 6 0.03 -0.01 0.05 -0.00 0.00 -0.01 0.07 -0.05 0.13 47 6 -0.01 0.01 -0.03 0.00 -0.00 0.01 -0.03 0.03 -0.09 48 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 -0.04 0.04 -0.06 49 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 50 1 0.03 -0.03 0.07 -0.01 0.01 -0.01 0.07 -0.06 0.14 51 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 52 1 0.03 -0.02 0.06 -0.00 0.00 -0.01 0.06 -0.05 0.12 53 6 -0.02 0.01 -0.03 0.00 -0.00 0.01 -0.05 0.03 -0.09 54 1 0.10 -0.07 0.18 -0.02 0.01 -0.03 0.25 -0.17 0.45 55 1 0.10 -0.06 0.17 -0.02 0.01 -0.03 0.23 -0.16 0.43 56 1 0.07 -0.07 0.14 -0.01 0.01 -0.02 0.17 -0.15 0.35 57 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 60 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 61 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 62 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 64 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 65 1 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 66 1 -0.02 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 67 1 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 68 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 765.2411 809.6985 849.2996 Red. masses -- 1.5938 1.5713 1.2622 Frc consts -- 0.5499 0.6070 0.5364 IR Inten -- 11.2521 36.3043 0.5004 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.00 -0.02 -0.02 0.03 -0.02 0.00 -0.00 0.00 2 6 0.01 0.00 0.02 0.06 -0.10 0.06 -0.01 0.00 -0.00 3 1 -0.02 0.00 -0.02 -0.29 -0.11 -0.32 0.00 0.00 0.02 4 1 0.00 0.04 0.04 0.06 0.40 0.24 -0.01 -0.02 -0.01 5 6 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.03 -0.03 -0.00 -0.12 -0.02 -0.01 -0.00 0.00 -0.00 7 1 0.01 0.02 -0.03 -0.24 -0.00 -0.03 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.01 0.07 0.11 -0.05 0.01 0.00 0.00 9 1 0.01 -0.02 -0.03 0.15 -0.38 -0.27 0.02 -0.02 -0.01 10 1 -0.03 0.00 -0.00 -0.36 0.06 0.25 -0.01 -0.00 0.02 11 15 -0.00 -0.00 0.01 -0.02 -0.03 0.03 -0.00 -0.00 0.00 12 46 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.07 0.04 0.13 0.01 -0.01 -0.02 0.00 -0.00 -0.00 14 6 0.03 -0.03 -0.08 -0.01 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.04 -0.03 -0.06 0.00 -0.00 0.01 -0.00 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.09 0.06 0.16 -0.00 0.00 -0.01 -0.00 0.00 0.00 18 6 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 19 1 -0.07 0.04 0.13 0.00 0.00 0.01 0.00 -0.00 -0.00 20 6 0.05 -0.02 -0.09 -0.00 0.01 0.01 0.00 0.00 0.00 21 1 -0.27 0.15 0.48 0.01 -0.02 -0.03 -0.00 -0.00 0.00 22 1 -0.26 0.14 0.46 0.01 -0.03 -0.02 0.00 -0.00 -0.00 23 1 -0.22 0.15 0.40 0.01 -0.00 -0.03 0.00 -0.00 -0.00 24 6 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.00 -0.00 -0.00 25 6 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 28 1 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.03 0.03 0.03 29 6 -0.01 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 30 1 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 31 6 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 32 1 -0.05 -0.05 -0.07 0.05 -0.00 0.04 0.02 0.03 0.03 33 1 -0.06 -0.04 -0.06 0.01 -0.01 -0.01 -0.02 -0.03 -0.03 34 1 -0.03 -0.05 -0.06 0.01 0.02 -0.00 -0.00 -0.00 -0.00 35 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 36 6 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 39 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 40 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 41 1 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.01 42 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 43 1 0.01 0.00 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.01 44 1 0.01 0.00 -0.02 -0.00 0.01 -0.02 0.01 -0.00 -0.01 45 1 0.02 -0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 46 6 -0.00 0.00 -0.01 -0.01 0.02 -0.03 -0.00 0.00 -0.00 47 6 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 48 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 49 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 50 1 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.01 51 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 52 1 -0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.01 53 6 0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 54 1 -0.02 0.01 -0.03 -0.01 0.05 -0.08 -0.00 0.01 -0.01 55 1 -0.02 0.01 -0.03 -0.01 0.03 -0.04 0.00 -0.00 0.01 56 1 -0.01 0.01 -0.02 -0.04 0.02 -0.05 -0.00 0.00 -0.00 57 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.05 59 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 0.01 0.07 60 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.06 61 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.29 0.05 0.37 62 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.01 0.06 63 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.31 -0.04 -0.40 64 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 65 1 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.30 0.05 0.42 66 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.27 -0.04 -0.38 67 1 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.02 0.01 0.03 68 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 849.8918 854.8266 858.0924 Red. masses -- 2.1657 1.3093 1.2496 Frc consts -- 0.9217 0.5637 0.5421 IR Inten -- 14.8393 3.3465 0.3119 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.21 -0.03 0.01 0.05 -0.00 0.00 0.01 -0.00 0.00 3 1 -0.04 -0.03 -0.37 0.00 -0.00 -0.08 -0.01 -0.00 -0.03 4 1 0.21 0.38 0.17 0.05 0.08 0.04 0.01 0.03 0.02 5 6 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 1 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 7 1 0.00 -0.06 0.04 0.01 -0.02 0.02 -0.01 -0.00 0.01 8 6 -0.20 -0.04 -0.02 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 9 1 -0.26 0.33 0.17 -0.08 0.10 0.04 -0.00 0.01 0.02 10 1 0.08 0.01 -0.34 0.05 -0.01 -0.07 -0.00 -0.00 -0.01 11 15 0.03 0.02 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 46 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 15 6 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 0.03 -0.02 -0.06 0.01 -0.01 -0.02 18 6 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 19 1 0.01 -0.01 -0.01 -0.03 0.03 0.06 -0.01 0.01 0.02 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.01 0.00 0.01 0.03 -0.02 -0.06 0.01 -0.01 -0.03 22 1 -0.01 -0.01 0.01 -0.03 0.02 0.06 -0.01 0.01 0.02 23 1 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 24 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 28 1 0.03 0.05 0.06 0.01 0.02 0.02 0.00 0.00 0.00 29 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 -0.05 -0.05 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.06 0.02 0.06 0.02 0.01 0.02 0.01 0.00 0.01 33 1 -0.02 -0.05 -0.05 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 34 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 35 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 36 6 -0.02 -0.00 0.03 0.04 -0.00 -0.06 0.01 -0.00 -0.02 37 6 0.02 0.00 -0.02 -0.04 0.00 0.06 -0.01 0.00 0.01 38 6 -0.02 -0.01 0.02 0.04 -0.01 -0.05 0.01 -0.00 -0.01 39 1 0.13 0.00 -0.19 -0.27 0.03 0.39 -0.07 0.01 0.11 40 6 0.02 0.00 -0.02 -0.04 0.00 0.05 -0.01 0.00 0.01 41 1 -0.12 0.00 0.17 0.29 -0.01 -0.37 0.07 -0.00 -0.09 42 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 43 1 0.10 -0.02 -0.14 -0.25 0.01 0.36 -0.06 0.00 0.09 44 1 -0.13 0.00 0.18 0.27 -0.01 -0.36 0.07 -0.00 -0.10 45 1 -0.03 0.00 0.04 0.03 0.00 -0.02 0.01 0.00 -0.01 46 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.06 48 6 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.06 49 6 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.03 0.02 -0.06 50 1 -0.02 0.01 0.00 -0.06 0.05 -0.12 0.19 -0.16 0.40 51 6 0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.03 -0.02 0.05 52 1 -0.01 0.01 -0.02 0.06 -0.05 0.10 -0.22 0.17 -0.39 53 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 54 1 -0.00 -0.03 0.03 -0.05 0.04 -0.10 0.20 -0.16 0.40 55 1 0.00 -0.02 0.01 0.06 -0.05 0.11 -0.21 0.17 -0.40 56 1 0.03 -0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 57 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 58 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 59 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 60 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 61 1 0.02 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.01 62 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 63 1 -0.03 -0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 -0.00 64 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 0.03 0.00 0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 66 1 -0.03 -0.00 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.01 67 1 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 863.9815 872.1041 907.3146 Red. masses -- 1.2518 1.2401 1.3601 Frc consts -- 0.5506 0.5557 0.6597 IR Inten -- 0.7384 0.5278 5.7309 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.03 -0.01 -0.06 -0.00 -0.00 0.01 0.00 -0.00 0.00 4 1 0.03 0.06 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.02 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 10 1 -0.01 0.00 -0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 11 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 46 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.01 -0.03 0.02 0.06 0.00 0.00 -0.00 15 6 -0.00 0.00 0.01 0.03 -0.02 -0.05 0.00 0.00 0.00 16 6 0.00 -0.00 -0.01 -0.03 0.02 0.06 0.00 0.00 -0.00 17 1 -0.04 0.03 0.08 0.22 -0.14 -0.41 0.00 -0.00 -0.00 18 6 -0.01 0.00 0.01 0.04 -0.02 -0.07 -0.00 -0.00 0.00 19 1 0.03 -0.02 -0.06 -0.20 0.13 0.34 0.00 0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 21 1 -0.03 0.02 0.06 0.22 -0.14 -0.40 -0.00 0.00 0.00 22 1 0.04 -0.03 -0.08 -0.25 0.16 0.45 0.00 -0.00 -0.00 23 1 0.01 -0.01 -0.02 -0.03 0.02 0.05 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.04 0.04 0.05 0.01 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.03 0.04 0.05 0.01 0.01 0.01 -0.00 -0.00 -0.00 28 1 -0.25 -0.30 -0.34 -0.05 -0.06 -0.06 0.02 0.02 0.02 29 6 -0.04 -0.05 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 0.19 0.25 0.25 0.03 0.04 0.04 -0.00 0.01 0.01 31 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.21 -0.27 -0.29 -0.04 -0.05 -0.05 0.00 0.00 0.00 33 1 0.27 0.32 0.34 0.05 0.06 0.07 -0.01 -0.02 -0.01 34 1 0.05 0.06 0.06 0.02 0.02 0.02 -0.02 -0.02 -0.02 35 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 38 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 39 1 -0.01 0.00 0.02 0.03 -0.00 -0.04 0.00 -0.00 -0.00 40 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 41 1 0.02 -0.00 -0.02 -0.05 0.00 0.06 0.00 -0.00 -0.00 42 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.02 0.00 0.02 0.05 -0.00 -0.07 -0.00 0.00 0.00 44 1 0.01 -0.00 -0.02 -0.04 0.00 0.05 0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 46 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 50 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 51 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 53 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 55 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 56 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 58 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 0.01 0.08 59 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.01 0.08 60 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 0.02 0.00 0.02 -0.00 -0.00 0.01 -0.34 -0.05 -0.43 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 63 1 -0.04 -0.01 -0.05 -0.01 -0.00 -0.01 -0.31 -0.04 -0.40 64 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 -0.08 65 1 0.03 0.00 0.04 0.01 0.00 0.01 -0.00 0.00 -0.01 66 1 -0.02 -0.00 -0.03 -0.01 -0.00 -0.01 0.04 0.00 0.05 67 1 0.01 0.00 0.02 0.01 -0.00 0.01 0.37 0.05 0.51 68 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 923.7982 935.8171 936.4776 Red. masses -- 1.3366 1.3985 1.6638 Frc consts -- 0.6721 0.7216 0.8597 IR Inten -- 0.9691 1.1238 5.3741 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.03 2 6 -0.01 0.00 0.00 -0.00 -0.01 0.04 0.02 0.02 -0.10 3 1 -0.02 -0.00 0.02 -0.08 -0.02 0.03 0.20 0.05 -0.05 4 1 -0.01 -0.00 0.00 -0.08 0.02 0.14 0.21 -0.04 -0.34 5 6 0.00 -0.00 -0.01 0.00 0.01 -0.07 -0.01 -0.04 0.16 6 1 0.00 0.02 -0.00 -0.01 0.21 -0.06 0.02 -0.46 0.13 7 1 0.00 -0.01 0.02 -0.00 -0.06 0.13 0.03 0.12 -0.27 8 6 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.01 0.02 -0.10 9 1 0.01 -0.02 0.01 0.05 0.02 0.17 -0.14 -0.02 -0.33 10 1 -0.01 0.00 -0.00 0.09 -0.02 0.07 -0.19 0.03 -0.14 11 15 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.02 12 46 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.03 -0.02 -0.05 0.01 -0.01 -0.02 -0.01 0.01 0.02 18 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.02 -0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.00 0.02 20 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 22 1 -0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.01 23 1 -0.03 0.02 0.05 -0.02 0.01 0.02 0.02 -0.01 -0.02 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 33 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.00 34 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 35 6 0.02 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 -0.01 36 6 -0.05 0.00 0.08 -0.00 0.00 0.01 -0.00 -0.00 0.01 37 6 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0.02 -0.05 -0.03 0.01 -0.04 56 1 0.02 -0.02 0.05 -0.21 0.18 -0.43 -0.12 0.10 -0.22 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 60 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 62 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 65 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 66 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 68 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 938.5904 947.2185 964.6461 Red. masses -- 1.3196 1.3288 1.3722 Frc consts -- 0.6849 0.7025 0.7523 IR Inten -- 0.4818 1.0914 0.6102 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 3 1 0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 4 1 -0.00 -0.00 0.00 -0.02 0.01 0.03 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 6 1 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 7 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 11 15 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 46 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.01 -0.02 0.01 0.03 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.04 -0.03 -0.08 -0.00 0.00 -0.00 15 6 0.01 -0.00 -0.01 0.04 -0.02 -0.06 0.00 0.00 0.00 16 6 -0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 -0.00 17 1 -0.05 0.03 0.10 -0.27 0.16 0.48 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 19 1 -0.04 0.03 0.08 -0.23 0.14 0.40 -0.00 0.00 0.00 20 6 -0.01 0.00 0.02 -0.05 0.03 0.08 -0.00 -0.00 0.00 21 1 0.03 -0.01 -0.05 0.06 -0.04 -0.12 -0.00 0.00 0.00 22 1 -0.02 0.01 0.03 -0.05 0.02 0.08 -0.00 -0.00 -0.00 23 1 0.05 -0.03 -0.09 0.25 -0.17 -0.48 0.00 -0.00 -0.00 24 6 0.02 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 25 6 -0.04 -0.06 -0.07 0.01 0.01 0.02 0.00 0.00 0.00 26 6 -0.03 -0.04 -0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 27 6 0.02 0.02 0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 28 1 0.29 0.34 0.39 -0.07 -0.07 -0.09 -0.00 -0.01 -0.01 29 6 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 30 1 0.22 0.27 0.28 -0.03 -0.04 -0.04 -0.00 0.01 0.01 31 6 0.04 0.06 0.06 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 -0.12 -0.14 -0.16 0.03 0.04 0.04 0.00 0.00 0.01 33 1 0.08 0.08 0.10 -0.04 -0.03 -0.04 -0.00 -0.01 -0.01 34 1 -0.27 -0.32 -0.35 0.05 0.06 0.06 0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 37 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 38 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 39 1 0.01 -0.00 -0.01 0.02 -0.00 -0.03 0.00 0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 0.01 -0.00 -0.01 0.04 -0.00 -0.05 -0.00 -0.00 0.00 42 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.02 -0.00 -0.03 -0.00 -0.00 0.00 44 1 -0.00 0.00 0.01 -0.02 0.00 0.02 0.00 -0.00 -0.00 45 1 -0.01 0.00 0.02 -0.04 0.00 0.06 0.00 0.00 -0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 49 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 53 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 56 1 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 57 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.01 0.07 59 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.07 60 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.08 61 1 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.32 -0.05 -0.41 62 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.01 0.07 63 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.27 0.04 0.36 64 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.30 0.05 0.41 66 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.28 -0.04 -0.38 67 1 -0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.01 -0.02 68 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 973.6479 978.0899 984.5472 Red. masses -- 1.3619 1.3703 1.3049 Frc consts -- 0.7607 0.7724 0.7453 IR Inten -- 0.4265 0.1010 0.1768 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 4 1 -0.01 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 7 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 8 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.02 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 10 1 -0.02 0.00 -0.04 0.00 0.00 0.01 -0.00 0.00 0.01 11 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 46 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 17 1 -0.03 0.02 0.06 -0.01 0.00 0.01 -0.02 0.01 0.03 18 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 1 0.02 -0.02 -0.03 0.00 -0.00 -0.01 0.03 -0.02 -0.06 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 21 1 0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.04 -0.02 -0.07 22 1 -0.03 0.02 0.06 -0.01 0.00 0.01 -0.01 0.01 0.02 23 1 0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.03 0.02 0.05 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.03 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 -0.04 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.06 -0.05 28 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.16 -0.19 -0.23 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.24 0.26 31 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.03 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.23 0.27 0.31 33 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.08 -0.08 -0.11 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 -0.17 -0.20 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 6 -0.04 0.00 0.07 -0.00 0.00 0.01 0.00 0.00 -0.00 37 6 0.05 0.00 -0.07 0.01 -0.00 -0.01 -0.00 -0.00 0.00 38 6 0.06 0.00 -0.08 0.01 0.00 -0.01 -0.00 0.00 0.00 39 1 0.26 -0.03 -0.38 0.04 -0.00 -0.05 -0.01 0.00 0.01 40 6 -0.05 -0.00 0.07 -0.00 0.00 0.01 0.00 -0.00 -0.00 41 1 -0.28 0.01 0.35 -0.04 0.00 0.05 0.01 -0.00 -0.01 42 6 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 43 1 -0.34 0.03 0.46 -0.05 0.00 0.06 0.01 -0.00 -0.01 44 1 0.25 -0.02 -0.33 0.03 -0.00 -0.04 -0.01 0.00 0.01 45 1 0.07 -0.01 -0.11 0.02 -0.00 -0.03 0.00 -0.00 -0.00 46 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 47 6 -0.01 0.01 -0.01 0.04 -0.03 0.07 -0.00 -0.00 -0.00 48 6 0.01 -0.00 0.01 -0.05 0.03 -0.07 0.00 -0.00 0.00 49 6 0.01 -0.01 0.01 -0.05 0.03 -0.08 0.00 -0.00 0.00 50 1 0.02 -0.01 0.04 -0.19 0.17 -0.43 0.00 -0.00 0.00 51 6 -0.00 0.00 -0.01 0.04 -0.03 0.07 -0.00 0.00 -0.00 52 1 -0.03 0.03 -0.06 0.20 -0.18 0.38 -0.00 0.00 -0.00 53 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 54 1 -0.04 0.02 -0.07 0.22 -0.19 0.45 -0.00 0.00 -0.00 55 1 0.02 -0.02 0.05 -0.18 0.16 -0.37 0.00 -0.00 0.00 56 1 0.01 -0.01 0.02 -0.02 0.03 -0.07 0.00 -0.00 0.00 57 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 59 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.02 60 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.03 61 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.02 -0.12 62 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 63 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.01 -0.14 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.04 65 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.16 0.03 0.23 66 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.03 0.26 67 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.18 -0.03 -0.25 68 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 984.9698 991.6352 997.7160 Red. masses -- 1.2681 1.3466 1.9390 Frc consts -- 0.7248 0.7802 1.1372 IR Inten -- 0.9488 0.2831 29.7210 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.13 0.01 3 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.06 -0.39 4 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.22 0.03 0.24 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.18 0.04 6 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.31 0.01 7 1 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.31 -0.34 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.13 0.02 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.16 0.04 0.29 10 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.04 -0.42 11 15 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 12 46 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 14 6 -0.00 0.00 0.01 -0.04 0.03 0.07 -0.00 -0.00 0.01 15 6 0.01 -0.00 -0.01 0.05 -0.02 -0.07 -0.01 -0.00 -0.00 16 6 0.01 -0.00 -0.01 0.05 -0.03 -0.08 -0.01 -0.00 -0.00 17 1 0.02 -0.01 -0.04 0.21 -0.13 -0.40 0.02 -0.01 -0.02 18 6 -0.00 0.00 0.01 -0.03 0.01 0.05 0.00 -0.00 0.01 19 1 -0.03 0.02 0.05 -0.24 0.16 0.41 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 21 1 -0.03 0.02 0.06 -0.25 0.16 0.46 -0.01 -0.01 -0.00 22 1 0.01 -0.01 -0.02 0.13 -0.08 -0.23 0.01 -0.01 -0.01 23 1 0.02 -0.01 -0.04 0.10 -0.08 -0.20 -0.01 0.01 0.01 24 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 25 6 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.00 -0.00 26 6 0.02 0.03 0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 27 6 0.03 0.04 0.03 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 28 1 0.11 0.13 0.15 -0.04 -0.04 -0.05 -0.00 0.01 -0.02 29 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 30 1 -0.13 -0.16 -0.17 0.03 0.04 0.04 0.01 0.00 0.03 31 6 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 0.01 -0.00 32 1 -0.16 -0.19 -0.21 0.06 0.07 0.08 0.01 -0.01 0.02 33 1 0.05 0.05 0.06 0.01 0.01 0.02 0.00 0.01 -0.01 34 1 0.10 0.12 0.14 -0.06 -0.07 -0.08 -0.01 0.01 -0.02 35 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 36 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 37 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.02 0.01 38 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 39 1 0.00 0.00 -0.01 0.03 -0.00 -0.05 0.00 0.04 0.00 40 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.02 0.00 -0.01 41 1 -0.00 -0.00 0.00 -0.03 0.00 0.05 0.06 -0.02 -0.08 42 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 43 1 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.04 44 1 0.01 -0.00 -0.01 0.05 -0.00 -0.07 -0.07 0.02 0.10 45 1 -0.00 0.00 0.00 -0.03 -0.00 0.04 0.07 0.02 -0.07 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 47 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 49 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 53 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 54 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 55 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 56 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 57 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 6 0.01 0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 59 6 0.02 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 60 6 -0.03 -0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 -0.15 -0.02 -0.18 -0.01 0.00 0.02 0.01 0.00 0.01 62 6 -0.04 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 -0.15 -0.02 -0.20 0.00 -0.00 0.01 0.00 -0.00 0.00 64 6 0.04 0.00 0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.00 65 1 0.24 0.04 0.33 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 66 1 0.25 0.04 0.36 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 67 1 -0.25 -0.04 -0.36 0.01 -0.01 0.01 0.00 0.00 0.00 68 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1000.7955 1003.8101 1007.0539 Red. masses -- 1.2883 1.3026 1.3283 Frc consts -- 0.7603 0.7733 0.7937 IR Inten -- 0.1438 0.0553 1.0076 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 0.01 -0.01 -0.05 -0.00 0.00 0.01 -0.01 -0.00 -0.01 4 1 -0.03 0.00 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 5 6 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 0.04 -0.04 -0.00 -0.01 0.01 -0.01 0.01 -0.01 8 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.02 0.01 0.03 0.00 -0.00 0.00 0.01 0.00 0.01 10 1 0.01 -0.01 -0.04 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 46 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.02 0.01 0.04 0.00 -0.00 -0.00 -0.02 0.01 0.04 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 19 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.03 -0.06 20 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.03 -0.02 -0.06 -0.00 0.00 0.01 0.01 -0.01 -0.01 22 1 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.03 0.02 0.06 23 1 -0.03 0.02 0.06 0.00 -0.00 -0.01 0.02 -0.01 -0.03 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.08 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.09 -0.04 29 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.06 -0.05 30 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.25 -0.29 -0.36 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 0.02 0.05 32 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.16 0.18 0.17 33 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.30 0.32 0.41 34 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.20 -0.30 -0.29 35 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 6 -0.00 -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 37 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.03 0.00 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 1 -0.12 0.01 0.15 0.01 -0.00 -0.01 -0.01 0.00 0.01 40 6 -0.06 -0.00 0.07 0.01 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.18 0.02 0.24 0.01 -0.00 -0.02 -0.00 -0.00 0.00 42 6 0.06 -0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 43 1 0.25 -0.01 -0.33 -0.01 0.00 0.01 0.01 -0.00 -0.01 44 1 0.34 -0.02 -0.46 -0.02 0.00 0.03 0.01 0.00 -0.01 45 1 -0.32 0.00 0.47 0.02 -0.00 -0.03 -0.01 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 47 6 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.00 0.00 48 6 -0.00 0.00 -0.00 -0.04 0.01 -0.02 -0.00 0.00 0.00 49 6 -0.00 -0.00 0.00 0.02 -0.02 0.06 -0.00 0.00 0.00 50 1 0.00 0.00 -0.00 0.10 -0.09 0.16 0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 0.04 -0.04 0.07 0.00 -0.00 -0.00 52 1 0.01 -0.01 0.02 0.09 -0.10 0.23 -0.00 -0.00 0.00 53 6 -0.00 0.00 -0.01 -0.03 0.05 -0.08 0.00 -0.00 0.00 54 1 -0.01 0.00 -0.01 -0.19 0.15 -0.36 -0.00 -0.00 0.00 55 1 -0.02 0.01 -0.03 -0.22 0.19 -0.46 0.00 -0.00 0.00 56 1 0.02 -0.01 0.03 0.28 -0.19 0.51 0.00 0.00 -0.00 57 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 59 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 61 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 62 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 66 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 68 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1010.2143 1015.9909 1019.7314 Red. masses -- 1.3360 5.9708 5.8790 Frc consts -- 0.8033 3.6313 3.6018 IR Inten -- 0.0931 17.6799 1.1810 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 4 1 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 6 1 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 7 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 -0.02 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.02 10 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.04 11 15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 12 46 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 6 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.02 -0.02 0.02 15 6 -0.06 0.01 0.04 -0.01 0.01 0.02 -0.03 -0.01 -0.01 16 6 0.02 -0.02 -0.05 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 17 1 0.11 -0.07 -0.13 0.01 -0.01 -0.03 0.02 -0.02 0.02 18 6 0.05 -0.03 -0.07 0.01 -0.01 -0.03 0.01 -0.00 0.00 19 1 0.18 -0.15 -0.38 0.10 -0.07 -0.16 -0.02 -0.01 -0.03 20 6 -0.02 0.06 0.06 -0.01 0.01 0.02 0.01 0.03 -0.00 21 1 -0.18 0.10 0.31 -0.03 0.02 0.07 -0.01 0.00 -0.00 22 1 -0.26 0.17 0.48 -0.08 0.06 0.15 0.00 0.01 0.02 23 1 0.25 -0.11 -0.43 0.06 -0.04 -0.10 0.01 0.03 -0.01 24 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 26 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.03 27 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 28 1 0.01 0.01 -0.00 0.01 0.00 -0.02 0.02 0.01 -0.03 29 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 30 1 0.02 0.03 0.04 -0.00 -0.00 0.02 -0.03 -0.04 0.00 31 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 32 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 33 1 -0.02 -0.03 -0.03 -0.00 0.00 -0.01 0.02 0.02 0.01 34 1 0.01 0.02 0.02 -0.01 0.01 0.00 -0.03 0.01 -0.01 35 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.04 0.01 36 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.31 -0.05 -0.21 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.14 0.34 0.12 38 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.05 0.07 0.01 39 1 -0.03 0.00 0.05 -0.01 -0.00 0.01 -0.26 -0.14 -0.28 40 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.07 41 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.25 0.33 0.05 42 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.14 -0.29 0.13 43 1 0.03 -0.00 -0.05 0.01 0.00 -0.01 0.02 0.04 0.13 44 1 0.02 0.00 -0.03 0.00 -0.00 -0.01 -0.13 -0.08 0.07 45 1 -0.03 0.00 0.03 -0.01 -0.00 0.01 0.21 -0.30 0.04 46 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 47 6 -0.00 0.00 0.00 0.01 -0.03 -0.02 -0.01 0.04 0.02 48 6 0.00 -0.00 0.00 -0.03 0.00 0.02 0.04 -0.00 -0.03 49 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 50 1 -0.00 0.00 -0.00 0.01 -0.03 -0.03 -0.01 0.03 0.03 51 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 52 1 -0.00 0.00 -0.00 -0.04 0.02 0.01 0.07 -0.03 0.01 53 6 0.00 -0.00 0.00 0.02 0.03 0.00 -0.03 -0.03 -0.00 54 1 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 55 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.03 56 1 -0.00 0.00 -0.00 0.01 0.04 -0.01 -0.02 -0.04 0.02 57 6 -0.01 0.00 0.00 0.10 -0.02 -0.07 0.00 -0.00 -0.00 58 6 0.01 -0.02 -0.00 -0.11 0.35 0.03 0.00 0.00 0.00 59 6 0.01 0.02 -0.01 -0.17 -0.29 0.16 -0.00 -0.00 0.00 60 6 0.00 0.00 -0.00 -0.05 -0.10 0.06 -0.00 -0.00 0.00 61 1 0.02 -0.02 -0.02 -0.06 0.37 0.02 -0.00 0.00 -0.01 62 6 0.00 -0.01 -0.00 -0.03 0.12 0.01 -0.00 0.00 -0.00 63 1 0.01 0.02 -0.01 -0.16 -0.31 0.15 0.00 -0.00 -0.00 64 6 -0.02 0.01 0.01 0.28 -0.06 -0.20 0.00 -0.00 -0.00 65 1 0.00 0.00 0.00 -0.06 -0.11 0.01 0.00 -0.00 0.00 66 1 0.01 -0.00 -0.00 -0.01 0.11 -0.01 0.00 0.00 0.00 67 1 -0.02 0.01 0.01 0.32 -0.05 -0.17 0.00 -0.00 -0.00 68 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1020.1359 1021.1920 1021.3956 Red. masses -- 5.1074 5.6195 5.0173 Frc consts -- 3.1316 3.4527 3.0839 IR Inten -- 1.8880 1.7439 1.0898 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 2 6 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 3 1 0.01 0.01 0.02 0.03 0.01 -0.02 0.02 0.02 0.01 4 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 5 6 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.00 6 1 -0.01 0.03 -0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 7 1 0.02 -0.03 0.04 0.00 0.01 -0.01 0.03 -0.03 0.03 8 6 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 9 1 -0.02 -0.00 -0.03 -0.00 0.01 0.01 -0.02 -0.00 -0.05 10 1 0.01 0.00 0.06 0.03 -0.01 0.01 0.01 0.00 0.06 11 15 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 46 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.02 0.05 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 14 6 0.19 -0.21 0.17 -0.02 0.03 -0.02 -0.06 0.07 -0.06 15 6 -0.28 -0.08 -0.17 0.04 0.01 0.02 0.09 0.02 0.05 16 6 -0.07 -0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 17 1 0.19 -0.17 0.25 -0.03 0.02 -0.03 -0.07 0.07 -0.05 18 6 0.02 -0.03 0.08 -0.00 0.00 -0.01 -0.01 0.01 -0.02 19 1 -0.43 0.02 0.06 0.06 -0.01 -0.01 0.11 0.01 0.03 20 6 0.12 0.28 -0.06 -0.02 -0.04 0.01 -0.04 -0.09 0.02 21 1 -0.00 -0.00 -0.14 0.00 -0.00 0.02 0.01 -0.01 0.03 22 1 0.19 -0.08 -0.17 -0.03 0.01 0.02 -0.04 0.02 0.02 23 1 0.03 0.35 0.11 -0.00 -0.05 -0.01 -0.02 -0.10 -0.00 24 6 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.04 0.02 -0.01 25 6 0.08 0.01 -0.07 0.04 0.01 -0.04 0.25 0.03 -0.21 26 6 -0.00 -0.06 0.09 -0.00 -0.04 0.05 -0.01 -0.19 0.26 27 6 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.02 -0.06 0.05 28 1 0.07 0.02 -0.09 0.03 0.01 -0.05 0.20 0.06 -0.28 29 6 0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.03 -0.02 -0.08 30 1 -0.09 -0.14 0.01 -0.04 -0.07 0.02 -0.23 -0.41 0.07 31 6 -0.07 0.07 0.00 -0.04 0.04 -0.00 -0.20 0.21 -0.01 32 1 -0.01 0.02 0.04 -0.00 0.00 0.02 -0.01 0.03 0.12 33 1 0.07 0.08 0.06 0.03 0.04 0.02 0.16 0.22 0.11 34 1 -0.11 0.02 -0.04 -0.05 0.02 -0.02 -0.30 0.11 -0.13 35 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 36 6 0.03 0.01 0.03 0.04 0.01 0.02 0.01 0.00 0.01 37 6 -0.01 -0.03 -0.01 -0.02 -0.04 -0.01 -0.00 -0.01 -0.00 38 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.06 0.01 -0.01 0.03 0.02 0.04 0.01 -0.00 0.01 40 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 1 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 42 6 -0.02 0.03 -0.01 -0.02 0.04 -0.02 -0.00 0.01 -0.00 43 1 -0.02 -0.00 0.02 0.00 -0.01 -0.02 -0.00 0.00 -0.00 44 1 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 45 1 -0.01 0.03 -0.02 -0.02 0.04 -0.00 -0.01 0.01 -0.00 46 6 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.00 0.01 -0.00 47 6 -0.00 0.01 0.01 -0.11 0.30 0.17 0.02 -0.06 -0.03 48 6 0.01 -0.00 -0.01 0.30 -0.02 -0.20 -0.05 0.00 0.04 49 6 0.01 -0.00 -0.00 0.07 -0.02 -0.03 -0.01 0.00 0.00 50 1 -0.01 0.01 0.01 -0.11 0.27 0.25 0.02 -0.05 -0.04 51 6 -0.00 0.00 0.00 -0.01 0.05 0.07 0.00 -0.01 -0.01 52 1 0.02 -0.00 -0.00 0.40 -0.12 -0.05 -0.08 0.02 0.01 53 6 -0.01 -0.01 -0.00 -0.22 -0.25 -0.02 0.04 0.05 0.00 54 1 0.00 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.00 0.02 55 1 -0.01 0.01 -0.01 -0.15 0.10 -0.13 0.03 -0.02 0.02 56 1 -0.01 -0.01 0.01 -0.16 -0.32 0.13 0.03 0.06 -0.02 57 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 58 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 -0.02 -0.00 59 6 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 60 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 61 1 -0.01 0.01 -0.01 -0.00 0.03 0.00 0.01 -0.02 -0.00 62 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 63 1 -0.00 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 -0.00 64 6 0.01 -0.00 -0.00 0.02 -0.01 -0.02 -0.02 0.01 0.01 65 1 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 66 1 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 67 1 0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.02 68 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 1045.1045 1055.1475 1055.5411 Red. masses -- 4.4150 2.7554 2.8012 Frc consts -- 2.8412 1.8075 1.8388 IR Inten -- 9.6238 0.2127 1.0369 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 3 1 0.01 0.00 0.01 -0.06 -0.02 0.04 0.02 0.00 -0.02 4 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.02 5 6 -0.00 -0.00 0.00 0.03 0.00 0.00 -0.00 0.01 -0.00 6 1 -0.00 -0.00 0.00 0.06 0.01 0.00 -0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 8 6 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 9 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 10 1 0.00 -0.00 0.01 -0.05 0.02 -0.05 0.02 -0.01 0.01 11 15 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 12 46 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.03 -0.08 0.01 0.01 0.01 -0.00 14 6 -0.00 0.00 -0.00 -0.05 -0.05 -0.01 0.01 0.01 0.00 15 6 0.00 -0.00 -0.00 0.01 -0.06 0.02 -0.00 0.01 -0.00 16 6 -0.00 -0.00 -0.00 0.19 -0.00 0.10 -0.03 0.00 -0.02 17 1 0.00 0.01 -0.00 -0.24 -0.24 -0.06 0.04 0.04 0.01 18 6 -0.00 0.00 0.00 -0.16 0.09 -0.12 0.03 -0.02 0.02 19 1 -0.01 -0.00 0.02 0.02 -0.29 0.14 -0.00 0.05 -0.02 20 6 0.00 -0.00 0.00 0.05 0.14 -0.02 -0.01 -0.02 0.00 21 1 -0.00 -0.01 -0.00 0.24 -0.32 0.24 -0.04 0.05 -0.04 22 1 0.01 0.00 -0.01 -0.42 -0.15 -0.18 0.07 0.03 0.03 23 1 0.00 -0.00 0.01 0.06 0.16 -0.02 -0.01 -0.03 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 28 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 29 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 30 1 -0.04 -0.03 -0.04 0.01 -0.01 -0.01 -0.01 0.01 0.00 31 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 32 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 33 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 34 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 35 6 0.00 -0.00 -0.00 -0.02 0.03 -0.01 -0.01 0.01 -0.00 36 6 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 37 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 38 6 0.00 0.00 0.00 -0.05 -0.07 -0.03 -0.01 -0.02 -0.01 39 1 0.00 -0.00 0.00 -0.02 0.16 -0.01 -0.00 0.04 -0.01 40 6 -0.00 -0.00 -0.00 0.06 0.03 0.05 0.02 0.01 0.01 41 1 0.00 -0.00 0.00 -0.09 0.05 -0.07 -0.02 0.01 -0.01 42 6 -0.00 0.00 -0.00 0.03 -0.05 0.02 0.01 -0.01 0.01 43 1 0.00 0.00 0.00 -0.15 -0.01 -0.11 -0.04 -0.01 -0.03 44 1 -0.00 -0.00 -0.00 0.06 0.18 0.04 0.02 0.05 0.01 45 1 -0.00 0.00 -0.00 0.03 -0.05 0.04 0.01 -0.01 0.01 46 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.08 0.00 47 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.02 0.02 48 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.03 49 6 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.18 -0.09 -0.13 50 1 0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.32 -0.14 0.09 51 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.11 0.16 0.13 52 1 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.07 -0.33 -0.08 53 6 -0.00 0.00 0.00 0.01 0.01 -0.00 0.09 0.13 -0.00 54 1 0.00 0.00 -0.00 0.01 -0.05 -0.02 0.10 -0.45 -0.24 55 1 -0.00 -0.00 0.00 -0.05 0.00 0.02 -0.45 0.02 0.23 56 1 -0.00 0.00 0.00 0.01 0.01 -0.00 0.11 0.14 0.02 57 6 0.19 -0.05 -0.14 0.00 -0.00 -0.00 0.00 -0.00 0.00 58 6 0.07 -0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 59 6 0.07 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 -0.12 -0.27 0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 61 1 0.21 0.02 -0.22 -0.00 -0.00 -0.00 0.00 0.00 0.00 62 6 -0.06 0.31 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.23 -0.14 -0.17 0.00 0.00 0.00 0.00 -0.00 0.00 64 6 -0.15 0.03 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 0.07 -0.47 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.15 0.42 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 67 1 -0.17 0.03 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1056.3826 1057.0795 1067.0411 Red. masses -- 2.7500 2.7556 2.4064 Frc consts -- 1.8081 1.8142 1.6143 IR Inten -- 1.4844 1.3587 5.4509 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 2 6 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.14 -0.09 0.05 3 1 -0.09 -0.03 0.07 -0.03 -0.01 -0.02 -0.39 -0.17 0.28 4 1 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.09 -0.02 0.02 5 6 0.04 -0.00 -0.00 0.01 0.01 0.00 0.25 0.01 0.01 6 1 0.08 0.02 0.00 0.02 -0.01 0.00 0.48 0.03 0.03 7 1 0.01 -0.01 0.01 0.01 0.02 -0.02 0.24 0.00 0.03 8 6 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.13 0.09 -0.06 9 1 0.00 -0.02 0.01 0.00 0.01 0.02 -0.07 0.02 0.00 10 1 -0.08 0.03 -0.07 -0.01 0.00 -0.03 -0.35 0.15 -0.34 11 15 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 12 46 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 14 6 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 15 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 16 6 -0.07 0.00 -0.04 0.03 0.00 0.02 -0.01 0.00 -0.01 17 1 0.09 0.09 0.02 -0.04 -0.05 -0.02 0.03 0.03 0.00 18 6 0.06 -0.03 0.04 -0.02 0.01 -0.02 0.01 0.00 0.00 19 1 -0.01 0.10 -0.05 0.01 -0.04 0.01 -0.00 0.02 -0.02 20 6 -0.02 -0.05 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 21 1 -0.09 0.12 -0.09 0.04 -0.05 0.04 -0.01 0.03 -0.02 22 1 0.16 0.06 0.07 -0.07 -0.03 -0.03 0.04 0.03 0.01 23 1 -0.02 -0.06 0.01 -0.00 0.03 -0.01 0.01 -0.02 0.01 24 6 0.03 -0.03 0.00 0.07 -0.05 0.01 -0.01 -0.00 0.00 25 6 0.02 -0.02 0.01 0.03 -0.05 0.03 0.01 0.01 -0.01 26 6 0.03 -0.02 -0.01 0.06 -0.03 -0.02 -0.01 0.01 0.00 27 6 0.03 0.06 -0.08 0.06 0.12 -0.16 -0.01 -0.01 0.01 28 1 0.07 -0.13 0.06 0.13 -0.27 0.12 0.00 0.01 -0.01 29 6 -0.06 -0.03 0.07 -0.13 -0.05 0.16 0.02 0.01 -0.02 30 1 0.13 -0.04 -0.03 0.30 -0.10 -0.07 -0.05 0.02 0.01 31 6 -0.06 0.05 -0.01 -0.11 0.10 -0.02 0.01 -0.01 0.01 32 1 0.17 0.01 -0.13 0.38 -0.00 -0.28 -0.06 0.01 0.03 33 1 -0.01 -0.18 0.14 -0.02 -0.37 0.29 0.01 0.04 -0.03 34 1 -0.06 0.06 0.01 -0.11 0.13 -0.01 -0.00 -0.02 0.02 35 6 -0.04 0.07 -0.02 0.02 -0.03 0.01 0.00 -0.01 0.01 36 6 -0.00 0.06 -0.00 0.00 -0.03 0.00 0.00 -0.01 -0.00 37 6 -0.05 0.03 -0.03 0.02 -0.01 0.02 0.01 -0.01 0.01 38 6 -0.11 -0.14 -0.07 0.05 0.07 0.04 0.02 0.02 0.02 39 1 -0.02 0.31 -0.03 0.00 -0.14 0.02 -0.03 -0.01 0.04 40 6 0.14 0.07 0.10 -0.07 -0.03 -0.05 -0.03 -0.01 -0.02 41 1 -0.20 0.12 -0.16 0.10 -0.06 0.08 0.05 -0.04 0.05 42 6 0.07 -0.11 0.05 -0.03 0.05 -0.02 -0.01 0.03 -0.01 43 1 -0.35 -0.01 -0.24 0.17 0.00 0.12 0.09 -0.02 0.05 44 1 0.14 0.39 0.09 -0.07 -0.19 -0.04 -0.02 -0.07 -0.02 45 1 0.07 -0.12 0.07 -0.03 0.06 -0.03 -0.00 0.04 0.00 46 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 47 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 48 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 49 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 50 1 0.04 0.02 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.01 51 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 52 1 0.00 0.04 0.00 -0.00 -0.04 -0.01 0.00 -0.02 0.00 53 6 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 54 1 -0.01 0.05 0.03 0.01 -0.05 -0.03 -0.00 -0.02 -0.01 55 1 0.06 0.00 -0.02 -0.05 0.00 0.02 -0.01 0.00 0.00 56 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 57 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 58 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 59 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 62 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 63 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 64 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 67 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 68 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 1086.6682 1096.5557 1110.5574 Red. masses -- 2.0697 1.6582 1.6007 Frc consts -- 1.4400 1.1748 1.1632 IR Inten -- 5.1642 2.4609 0.3398 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.06 4 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.08 0.03 -0.07 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 6 1 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 -0.01 7 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.13 -0.01 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 9 1 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.06 -0.03 0.08 10 1 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.05 0.01 -0.08 11 15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 46 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 0.04 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.09 -0.03 15 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.08 -0.02 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.02 17 1 0.01 0.01 -0.00 0.00 0.01 0.00 0.24 0.34 0.02 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.07 -0.04 19 1 0.01 -0.03 -0.01 -0.01 0.00 0.03 -0.06 -0.34 0.12 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.02 0.04 21 1 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.22 0.05 22 1 0.01 0.02 0.01 0.01 0.00 -0.01 0.14 0.24 -0.01 23 1 0.02 -0.01 0.01 0.01 -0.00 0.01 0.41 -0.12 0.27 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 26 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 28 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.05 -0.06 0.02 29 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 30 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.06 0.05 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 32 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 0.00 33 1 -0.00 0.01 0.00 0.00 0.01 0.00 0.04 -0.05 0.01 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.05 0.09 35 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.01 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 37 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.00 38 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 39 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.16 -0.03 40 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.09 0.07 42 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.06 0.05 44 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.08 -0.03 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.13 0.11 0.09 46 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 47 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 48 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 49 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 50 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.09 0.06 -0.02 51 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 52 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.09 -0.02 53 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 54 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.03 -0.06 -0.01 55 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.06 0.05 -0.01 56 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.09 -0.08 -0.08 57 6 0.19 -0.04 -0.14 -0.01 0.07 -0.00 -0.01 0.00 0.00 58 6 -0.01 -0.09 0.02 0.09 -0.07 -0.05 -0.00 0.00 0.00 59 6 -0.01 0.09 -0.00 -0.09 -0.04 0.07 0.00 -0.00 -0.00 60 6 -0.06 0.03 0.04 -0.05 -0.05 0.05 0.00 0.00 -0.00 61 1 -0.26 -0.21 0.22 0.36 0.05 -0.31 0.00 0.00 -0.01 62 6 -0.05 -0.01 0.04 0.05 -0.07 -0.03 0.00 -0.00 -0.00 63 1 -0.27 0.37 0.17 -0.31 0.18 0.22 0.01 -0.01 -0.01 64 6 0.07 -0.01 -0.05 0.00 0.09 -0.01 -0.00 -0.00 0.00 65 1 -0.36 0.31 0.21 -0.21 0.09 0.15 0.01 -0.00 -0.00 66 1 -0.36 -0.14 0.26 0.29 0.02 -0.20 0.01 0.00 -0.00 67 1 0.08 0.04 -0.05 0.05 0.57 -0.10 -0.00 -0.01 0.00 68 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 112 113 114 A A A Frequencies -- 1111.2067 1113.3944 1117.1302 Red. masses -- 1.6274 1.5667 1.6518 Frc consts -- 1.1840 1.1443 1.2145 IR Inten -- 1.0273 0.3482 1.5053 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.01 -0.00 0.00 3 1 0.01 0.00 -0.02 -0.09 -0.01 0.13 -0.03 -0.01 -0.01 4 1 -0.03 -0.01 0.03 0.09 0.03 -0.09 0.01 0.02 0.01 5 6 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 -0.00 6 1 0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.03 -0.01 -0.00 7 1 0.02 -0.00 0.01 -0.20 -0.03 0.00 -0.03 0.01 -0.01 8 6 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 9 1 -0.04 0.01 -0.04 0.09 -0.05 0.10 0.02 -0.00 0.02 10 1 0.02 -0.00 0.02 -0.10 0.03 -0.13 -0.00 -0.00 -0.02 11 15 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 46 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.01 -0.00 0.00 -0.02 0.02 -0.02 0.01 0.05 -0.01 14 6 0.00 0.01 -0.00 -0.00 -0.05 0.02 -0.01 -0.02 0.00 15 6 -0.01 -0.01 -0.00 0.03 0.04 0.01 0.02 0.02 0.01 16 6 -0.01 -0.00 -0.00 0.02 0.02 0.01 0.00 -0.00 0.00 17 1 0.03 0.04 0.00 -0.12 -0.17 -0.01 -0.10 -0.11 -0.02 18 6 -0.00 0.01 -0.00 0.02 -0.03 0.02 0.01 -0.03 0.01 19 1 -0.01 -0.05 0.02 0.03 0.16 -0.05 0.02 0.04 -0.00 20 6 0.01 -0.00 0.01 -0.03 0.01 -0.02 -0.01 0.01 -0.01 21 1 -0.01 -0.03 0.01 0.02 0.11 -0.03 0.01 -0.01 0.00 22 1 0.02 0.03 0.00 -0.06 -0.11 0.01 -0.07 -0.10 -0.00 23 1 0.06 -0.02 0.04 -0.21 0.06 -0.13 -0.09 0.03 -0.06 24 6 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.04 -0.02 0.05 25 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.10 -0.05 -0.03 26 6 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.06 0.09 -0.05 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 -0.05 28 1 0.00 -0.00 0.00 -0.02 0.06 -0.03 0.24 -0.35 0.11 29 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 -0.04 30 1 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.33 0.23 0.06 31 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.04 0.07 32 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.21 0.16 0.02 33 1 0.00 -0.01 0.00 -0.03 0.05 -0.02 0.17 -0.21 0.05 34 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.29 -0.27 0.47 35 6 0.02 0.01 0.02 0.04 0.02 0.03 -0.00 0.00 -0.00 36 6 -0.03 0.02 -0.02 -0.07 0.05 -0.05 0.00 -0.00 0.00 37 6 0.01 -0.05 0.00 0.01 -0.09 0.01 -0.00 0.00 -0.00 38 6 -0.01 -0.03 -0.01 -0.01 -0.06 -0.01 0.00 0.00 0.00 39 1 -0.03 0.18 -0.05 -0.08 0.35 -0.08 0.00 -0.02 0.00 40 6 -0.03 0.01 -0.02 -0.06 0.01 -0.04 0.00 -0.00 0.00 41 1 0.08 -0.11 0.08 0.19 -0.21 0.17 -0.01 0.01 -0.00 42 6 0.03 0.02 0.02 0.05 0.04 0.03 -0.00 -0.00 -0.00 43 1 0.05 -0.07 0.05 0.13 -0.15 0.11 -0.00 0.00 -0.00 44 1 -0.03 0.12 -0.04 -0.07 0.20 -0.07 0.00 -0.01 0.00 45 1 0.16 0.13 0.12 0.32 0.27 0.23 -0.01 -0.01 -0.01 46 6 -0.03 0.04 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 47 6 -0.03 -0.10 -0.02 0.01 0.03 0.00 -0.00 -0.00 -0.00 48 6 0.09 0.05 -0.03 -0.03 -0.02 0.01 0.00 0.00 -0.00 49 6 0.07 0.01 -0.03 -0.02 -0.00 0.01 0.00 -0.00 -0.00 50 1 -0.34 -0.24 0.06 0.11 0.07 -0.02 -0.02 -0.01 0.00 51 6 0.00 -0.08 -0.03 -0.00 0.03 0.01 -0.00 -0.00 -0.00 52 1 0.18 0.35 0.07 -0.05 -0.10 -0.01 0.01 0.01 0.00 53 6 -0.05 0.04 0.04 0.01 -0.01 -0.01 -0.00 0.00 0.00 54 1 0.13 0.23 0.03 -0.03 -0.06 -0.01 0.00 0.01 0.00 55 1 -0.21 -0.18 0.02 0.07 0.06 -0.01 -0.01 -0.01 0.00 56 1 -0.34 0.29 0.30 0.10 -0.09 -0.09 -0.02 0.01 0.01 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 63 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 64 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 65 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 66 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 67 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 68 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1124.7989 1128.8910 1129.6908 Red. masses -- 1.6119 2.9515 2.9261 Frc consts -- 1.2016 2.2161 2.2002 IR Inten -- 4.8918 8.5069 50.2767 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.01 2 6 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 3 1 0.23 0.05 -0.27 0.04 0.01 -0.05 -0.02 -0.00 0.05 4 1 -0.21 -0.10 0.20 -0.00 -0.00 0.00 0.00 -0.01 -0.01 5 6 0.03 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 6 1 0.02 -0.00 0.00 -0.03 -0.00 -0.00 0.01 0.01 0.00 7 1 0.42 0.02 0.03 0.04 0.01 -0.00 -0.04 -0.01 0.01 8 6 -0.03 0.03 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 9 1 -0.18 0.07 -0.25 0.00 0.00 -0.00 0.02 -0.02 0.01 10 1 0.19 -0.04 0.32 0.04 -0.01 0.08 -0.04 0.01 -0.03 11 15 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 -0.03 0.01 12 46 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.03 0.08 -0.01 -0.05 -0.12 0.02 0.11 0.25 -0.04 14 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.04 0.04 -0.03 15 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.02 16 6 -0.02 -0.02 -0.00 0.03 0.03 0.01 -0.07 -0.07 -0.01 17 1 -0.07 -0.04 -0.03 0.11 0.08 0.04 -0.22 -0.14 -0.08 18 6 0.00 -0.02 0.01 -0.00 0.03 -0.01 -0.00 -0.07 0.02 19 1 0.03 -0.12 0.06 -0.04 0.16 -0.07 0.07 -0.35 0.18 20 6 0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 0.04 0.00 21 1 -0.01 -0.11 0.03 0.02 0.16 -0.04 -0.04 -0.35 0.10 22 1 -0.05 -0.07 -0.01 0.09 0.12 0.01 -0.17 -0.25 -0.02 23 1 0.03 0.00 0.02 -0.03 -0.01 -0.02 0.10 0.02 0.05 24 6 -0.09 0.09 -0.01 -0.04 0.03 -0.00 0.00 0.01 -0.01 25 6 -0.02 -0.01 0.02 0.00 -0.01 0.01 -0.02 0.01 0.00 26 6 0.01 0.01 -0.02 -0.00 0.01 -0.01 0.01 -0.02 0.01 27 6 0.02 -0.03 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 28 1 0.04 -0.15 0.08 0.03 -0.07 0.04 -0.04 0.06 -0.01 29 6 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 30 1 0.13 -0.04 -0.07 0.02 -0.00 -0.02 0.07 -0.03 -0.01 31 6 -0.01 0.02 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 32 1 0.14 -0.08 -0.03 0.04 -0.02 -0.01 0.03 -0.02 -0.00 33 1 0.09 -0.13 0.05 0.05 -0.06 0.02 -0.03 0.03 -0.01 34 1 -0.01 0.02 -0.01 -0.03 -0.01 0.03 0.05 0.05 -0.08 35 6 0.02 -0.01 0.02 -0.14 0.28 -0.10 -0.07 0.13 -0.05 36 6 -0.02 0.02 -0.01 -0.05 -0.02 -0.04 -0.02 -0.01 -0.02 37 6 0.00 -0.03 0.00 0.04 0.02 0.02 0.02 0.01 0.01 38 6 -0.01 -0.01 -0.00 0.00 -0.11 0.01 0.00 -0.05 0.00 39 1 -0.01 0.12 -0.05 -0.05 -0.38 -0.01 -0.02 -0.17 0.00 40 6 -0.02 0.01 -0.01 0.06 -0.05 0.05 0.03 -0.03 0.02 41 1 0.04 -0.06 0.04 0.30 -0.14 0.27 0.13 -0.06 0.11 42 6 0.02 0.01 0.01 -0.02 0.05 -0.01 -0.01 0.02 -0.01 43 1 0.01 -0.02 0.02 0.26 -0.27 0.20 0.12 -0.12 0.09 44 1 -0.03 0.10 -0.02 0.08 -0.35 0.07 0.04 -0.17 0.04 45 1 0.11 0.08 0.07 0.04 0.10 0.02 -0.00 0.03 -0.00 46 6 -0.07 -0.08 -0.01 -0.05 -0.05 -0.00 0.12 0.13 -0.00 47 6 0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.02 48 6 -0.03 -0.00 0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 49 6 0.02 0.01 -0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 50 1 0.17 0.06 -0.04 0.07 0.02 -0.04 -0.19 -0.04 0.06 51 6 0.01 0.04 0.01 0.01 0.02 0.00 -0.02 -0.05 -0.01 52 1 -0.02 0.05 0.03 0.01 0.08 0.03 -0.03 -0.20 -0.09 53 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.02 -0.00 54 1 0.03 0.10 0.02 0.04 0.09 0.02 -0.09 -0.20 -0.03 55 1 0.15 0.11 -0.04 0.08 0.05 -0.02 -0.17 -0.12 0.04 56 1 0.04 -0.06 -0.04 -0.01 -0.00 0.01 0.03 0.01 -0.01 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 61 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 65 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 66 1 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 67 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 68 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 118 119 120 A A A Frequencies -- 1130.5250 1134.4682 1182.1332 Red. masses -- 2.9323 1.6832 1.0910 Frc consts -- 2.2081 1.2764 0.8983 IR Inten -- 7.1318 9.8985 0.0476 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.01 -0.00 -0.02 0.03 -0.01 0.00 -0.00 0.00 2 6 -0.00 -0.01 -0.00 -0.02 -0.03 0.00 0.00 0.00 -0.00 3 1 -0.01 -0.01 0.00 0.24 0.05 -0.28 0.00 0.00 0.00 4 1 -0.02 0.01 0.02 -0.21 -0.08 0.21 -0.00 -0.00 0.00 5 6 0.00 0.01 0.00 0.02 0.01 0.01 0.00 -0.00 -0.00 6 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.41 0.02 0.02 -0.00 -0.00 0.00 8 6 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 9 1 -0.00 0.02 0.01 -0.18 0.06 -0.26 -0.00 0.00 -0.00 10 1 0.01 -0.01 -0.00 0.20 -0.05 0.33 -0.00 0.00 -0.00 11 15 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.00 0.00 0.00 12 46 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.05 0.11 -0.02 -0.02 -0.06 0.01 0.00 0.00 -0.00 14 6 -0.02 0.02 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 15 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 17 1 -0.08 -0.05 -0.04 0.06 0.04 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.03 0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.00 19 1 0.03 -0.18 0.08 -0.02 0.06 -0.04 0.00 -0.00 -0.00 20 6 0.02 0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 21 1 -0.02 -0.18 0.05 0.01 0.06 -0.01 0.00 -0.00 0.00 22 1 -0.08 -0.11 -0.01 0.04 0.06 0.00 -0.00 0.00 0.00 23 1 0.07 0.00 0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.19 -0.16 0.02 0.11 -0.10 0.02 -0.00 0.00 -0.00 25 6 0.02 0.01 -0.03 0.02 0.00 -0.01 -0.00 0.00 0.00 26 6 -0.02 -0.03 0.03 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 27 6 -0.04 0.06 -0.03 -0.02 0.04 -0.02 -0.00 0.00 0.00 28 1 -0.09 0.26 -0.16 -0.03 0.09 -0.08 -0.00 -0.00 0.00 29 6 -0.07 0.03 0.02 -0.03 0.02 0.01 0.00 -0.00 0.00 30 1 -0.22 0.08 0.13 -0.17 0.07 0.08 -0.01 0.01 0.01 31 6 0.03 -0.03 0.00 0.02 -0.02 0.01 0.00 0.00 -0.00 32 1 -0.25 0.16 0.05 -0.16 0.11 0.03 -0.01 0.00 0.00 33 1 -0.18 0.25 -0.09 -0.09 0.12 -0.05 0.01 -0.02 0.01 34 1 0.03 -0.03 -0.01 -0.01 -0.05 0.05 0.01 0.01 -0.02 35 6 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 36 6 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 37 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 38 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 39 1 0.00 -0.08 0.01 -0.00 0.06 -0.04 -0.00 0.00 0.00 40 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 41 1 0.00 0.01 0.01 0.06 -0.06 0.05 -0.00 0.00 -0.00 42 6 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.02 -0.02 0.02 0.01 -0.03 0.01 0.00 -0.00 0.00 44 1 0.02 -0.08 0.01 -0.02 0.07 -0.01 0.00 -0.00 0.00 45 1 -0.04 -0.02 -0.03 0.09 0.07 0.06 -0.00 -0.00 -0.00 46 6 -0.15 -0.17 0.01 0.08 0.09 -0.01 0.00 0.00 -0.00 47 6 0.02 -0.04 -0.03 -0.01 0.03 0.01 0.00 0.00 -0.00 48 6 -0.02 0.02 0.02 0.00 -0.02 -0.01 -0.00 0.00 0.00 49 6 0.06 0.03 -0.02 -0.04 -0.01 0.01 -0.00 -0.00 0.00 50 1 0.22 0.05 -0.09 -0.08 -0.01 0.05 0.00 0.00 -0.00 51 6 0.03 0.06 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 52 1 0.04 0.28 0.11 -0.05 -0.19 -0.07 0.00 0.00 0.00 53 6 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.00 54 1 0.13 0.28 0.05 -0.08 -0.15 -0.02 -0.00 -0.00 0.00 55 1 0.22 0.15 -0.06 -0.08 -0.06 0.02 -0.00 -0.00 0.00 56 1 -0.06 0.00 0.03 0.07 -0.04 -0.05 0.00 -0.00 -0.00 57 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 58 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 59 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 60 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.03 -0.02 61 1 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.11 -0.05 0.09 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.03 63 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.12 -0.07 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.06 -0.01 65 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.31 -0.31 -0.19 66 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.38 -0.16 0.29 67 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.07 0.66 -0.12 68 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1189.7691 1190.1936 1190.2229 Red. masses -- 1.0998 1.0980 1.0983 Frc consts -- 0.9173 0.9164 0.9167 IR Inten -- 1.0466 0.2405 0.2171 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.01 0.00 -0.02 4 1 0.06 0.02 -0.07 -0.02 -0.00 0.02 0.02 0.01 -0.03 5 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 -0.08 -0.00 -0.01 0.03 0.00 0.00 -0.04 -0.00 -0.00 7 1 0.04 0.01 -0.00 -0.02 -0.00 -0.00 0.03 0.00 0.00 8 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.04 -0.01 0.07 -0.02 0.00 -0.03 0.02 -0.01 0.03 10 1 0.01 -0.00 0.03 -0.00 -0.00 -0.01 0.01 -0.00 0.02 11 15 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 46 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 15 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.03 -0.01 -0.00 0.02 -0.01 -0.00 0.02 -0.01 17 1 -0.07 -0.07 -0.02 -0.06 -0.05 -0.01 -0.07 -0.06 -0.02 18 6 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 19 1 -0.01 0.11 -0.05 -0.01 0.07 -0.03 -0.01 0.08 -0.04 20 6 0.03 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.01 0.02 21 1 -0.03 0.30 -0.12 -0.02 0.22 -0.09 -0.03 0.26 -0.10 22 1 -0.24 -0.23 -0.05 -0.17 -0.16 -0.03 -0.19 -0.18 -0.04 23 1 0.37 -0.11 0.23 0.26 -0.08 0.17 0.30 -0.09 0.19 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.00 33 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 34 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.01 35 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 6 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.02 39 1 0.00 -0.15 0.01 -0.00 0.04 -0.00 -0.00 0.14 -0.02 40 6 0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 41 1 -0.06 0.04 -0.05 0.02 -0.02 0.02 0.07 -0.04 0.06 42 6 0.03 0.03 0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 43 1 -0.27 0.17 -0.21 0.08 -0.05 0.06 0.26 -0.16 0.19 44 1 0.01 -0.31 0.02 -0.00 0.11 -0.01 -0.01 0.32 -0.03 45 1 0.31 0.26 0.22 -0.10 -0.09 -0.07 -0.30 -0.25 -0.20 46 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 47 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 48 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 49 6 -0.00 -0.01 -0.00 0.01 0.04 0.01 -0.01 -0.02 -0.01 50 1 0.03 0.02 -0.01 -0.13 -0.06 0.04 0.08 0.03 -0.02 51 6 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.02 0.01 -0.01 52 1 -0.00 -0.02 -0.01 0.03 0.11 0.04 -0.02 -0.07 -0.02 53 6 -0.01 0.01 0.01 0.04 -0.03 -0.03 -0.02 0.02 0.02 54 1 -0.02 -0.09 -0.03 0.10 0.41 0.12 -0.06 -0.23 -0.07 55 1 0.07 0.03 -0.02 -0.35 -0.16 0.11 0.20 0.09 -0.06 56 1 -0.08 0.07 0.07 0.36 -0.30 -0.31 -0.21 0.17 0.18 57 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 58 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 61 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 62 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 63 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 66 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 67 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 1190.9802 1193.9927 1205.9324 Red. masses -- 1.0956 1.1486 1.1405 Frc consts -- 0.9156 0.9648 0.9772 IR Inten -- 0.3600 23.2031 0.2144 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.06 0.04 -0.03 -0.00 -0.00 -0.00 3 1 0.00 0.00 0.01 -0.05 0.00 0.14 0.00 0.00 -0.00 4 1 -0.01 -0.00 0.01 -0.34 -0.09 0.39 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.00 6 1 0.02 0.00 0.00 0.50 0.02 0.04 -0.01 -0.00 -0.00 7 1 -0.00 -0.00 0.00 -0.30 -0.02 -0.01 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.05 -0.03 0.04 -0.00 0.00 -0.00 9 1 -0.01 0.00 -0.01 -0.25 0.06 -0.42 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.07 0.01 -0.20 0.00 -0.00 0.00 11 15 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 12 46 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 17 1 0.01 0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.01 20 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.02 0.01 -0.01 0.09 -0.03 0.00 -0.00 0.00 22 1 0.02 0.02 0.00 -0.03 -0.03 -0.01 0.01 0.00 -0.00 23 1 -0.03 0.01 -0.02 0.08 -0.02 0.05 -0.01 0.00 -0.00 24 6 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.07 0.15 -0.08 -0.00 0.02 -0.00 0.00 -0.00 0.00 29 6 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.14 -0.06 -0.05 -0.02 0.01 0.01 0.00 -0.00 -0.00 31 6 -0.03 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.46 -0.20 -0.17 0.01 -0.01 -0.01 -0.01 0.00 0.00 33 1 -0.19 0.39 -0.20 0.02 -0.04 0.02 0.00 -0.00 0.00 34 1 -0.31 -0.28 0.49 0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 36 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 38 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.03 0.02 -0.03 0.00 -0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.01 0.00 0.01 -0.08 0.01 -0.00 0.00 -0.00 45 1 0.01 0.01 0.00 0.03 0.02 0.02 0.00 0.00 0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 47 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 50 1 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.00 51 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 -0.00 -0.02 -0.05 -0.02 0.00 0.01 0.00 53 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 54 1 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 55 1 0.01 0.00 -0.00 0.10 0.05 -0.03 -0.01 -0.00 0.00 56 1 -0.01 0.01 0.01 -0.04 0.03 0.03 0.00 -0.00 -0.00 57 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.02 -0.03 59 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.04 -0.02 60 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 0.02 61 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.37 0.16 -0.31 62 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.03 63 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.33 -0.34 -0.21 64 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 65 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.33 0.33 0.20 66 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.35 -0.15 0.27 67 1 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 68 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 1214.9127 1217.3099 1219.4449 Red. masses -- 1.1421 1.1431 1.1437 Frc consts -- 0.9932 0.9980 1.0020 IR Inten -- 1.3301 9.6241 1.7970 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 3 1 -0.01 -0.00 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.03 4 1 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.03 -0.00 0.03 5 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 1 0.03 -0.00 0.00 0.03 0.00 0.00 0.05 -0.01 0.01 7 1 -0.03 0.00 -0.01 0.00 -0.01 0.01 -0.04 0.00 -0.01 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.02 -0.02 10 1 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 11 15 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 46 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 6 0.04 0.04 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 15 6 -0.01 0.05 -0.02 -0.00 0.01 -0.01 0.00 -0.02 0.01 16 6 0.00 -0.04 0.02 0.00 -0.01 0.00 -0.00 0.01 -0.01 17 1 0.33 0.31 0.07 0.09 0.09 0.02 -0.12 -0.11 -0.03 18 6 -0.03 -0.03 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 19 1 -0.04 0.42 -0.18 -0.01 0.12 -0.05 0.02 -0.16 0.07 20 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.04 -0.40 0.16 0.01 -0.11 0.04 -0.01 0.13 -0.05 22 1 -0.31 -0.30 -0.06 -0.09 -0.09 -0.02 0.12 0.12 0.02 23 1 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.02 0.05 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.05 0.02 0.02 -0.02 0.01 0.01 0.02 -0.01 -0.01 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.05 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 33 1 0.03 -0.05 0.03 0.01 -0.02 0.01 -0.01 0.02 -0.01 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 36 6 -0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.05 0.00 37 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.02 0.03 38 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.02 39 1 0.01 -0.20 0.01 -0.00 0.17 -0.02 0.01 -0.43 0.04 40 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 -0.01 0.04 -0.01 41 1 0.14 -0.09 0.12 -0.12 0.07 -0.09 0.30 -0.19 0.24 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 43 1 -0.12 0.07 -0.09 0.11 -0.07 0.08 -0.27 0.17 -0.20 44 1 -0.01 0.23 -0.02 0.01 -0.17 0.01 -0.02 0.44 -0.04 45 1 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 46 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 47 6 -0.01 -0.00 0.00 0.05 0.02 -0.02 0.02 0.01 -0.01 48 6 -0.00 -0.01 -0.00 0.01 0.05 0.02 0.00 0.02 0.01 49 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 50 1 -0.05 -0.02 0.01 0.41 0.18 -0.12 0.19 0.08 -0.06 51 6 0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.02 -0.01 0.01 52 1 -0.01 -0.05 -0.02 0.11 0.42 0.13 0.05 0.19 0.06 53 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 54 1 0.01 0.04 0.01 -0.10 -0.39 -0.11 -0.05 -0.18 -0.05 55 1 0.05 0.03 -0.02 -0.39 -0.19 0.12 -0.17 -0.08 0.05 56 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 57 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 64 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 67 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 68 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 130 131 132 A A A Frequencies -- 1222.7069 1264.4944 1302.4595 Red. masses -- 1.1456 1.2390 1.4184 Frc consts -- 1.0091 1.1673 1.4177 IR Inten -- 1.1452 3.1086 2.8358 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 2 6 0.01 0.00 0.00 -0.01 0.05 -0.01 0.07 0.02 -0.10 3 1 -0.02 -0.00 -0.01 0.42 0.16 -0.29 -0.25 -0.09 0.37 4 1 -0.01 -0.00 0.02 -0.30 -0.20 0.24 -0.35 -0.04 0.38 5 6 -0.00 0.00 -0.00 0.01 -0.12 0.02 -0.00 0.01 0.08 6 1 0.02 0.00 0.00 -0.06 0.01 0.02 -0.01 -0.17 0.07 7 1 -0.02 0.00 -0.00 0.03 -0.16 0.14 -0.02 0.07 -0.10 8 6 0.00 -0.00 0.01 0.00 0.06 -0.01 -0.05 0.01 -0.11 9 1 -0.02 0.00 -0.03 0.29 -0.16 0.32 0.27 -0.02 0.42 10 1 -0.01 0.00 -0.02 -0.36 0.12 -0.31 0.17 -0.08 0.38 11 15 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 12 46 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 17 1 0.05 0.05 0.01 0.01 0.00 -0.00 0.02 0.01 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.01 0.06 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.01 -0.06 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 22 1 -0.04 -0.04 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 23 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 24 6 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 25 6 0.02 -0.05 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.06 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 -0.04 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.20 -0.42 0.21 0.00 -0.02 0.01 -0.01 0.02 -0.01 29 6 -0.02 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 0.44 -0.19 -0.16 -0.01 0.01 0.01 0.05 -0.02 -0.02 31 6 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.39 0.17 0.14 0.01 -0.00 -0.00 -0.02 0.01 0.01 33 1 -0.21 0.41 -0.21 -0.01 0.01 -0.00 0.01 -0.01 0.00 34 1 -0.02 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 35 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 36 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 37 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 40 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.03 0.02 -0.02 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.03 0.02 -0.02 0.02 -0.01 0.02 44 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 46 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 47 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 48 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 50 1 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.01 0.01 -0.02 51 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 1 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 53 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.02 0.01 55 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 56 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 57 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 58 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 59 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 64 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 66 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 67 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 68 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 1323.3893 1326.7862 1327.9198 Red. masses -- 2.6018 2.7337 1.7910 Frc consts -- 2.6847 2.8354 1.8608 IR Inten -- 1.4631 3.4774 1.8776 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.04 0.01 0.06 3 1 0.03 0.01 -0.03 0.03 0.01 -0.01 0.20 0.08 -0.20 4 1 0.02 0.00 -0.02 -0.05 -0.01 0.06 0.12 0.01 -0.12 5 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.00 6 1 0.07 0.00 0.01 -0.05 -0.01 -0.00 0.53 0.02 0.04 7 1 -0.05 -0.00 -0.00 0.01 -0.01 0.01 -0.28 -0.02 -0.01 8 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.07 9 1 0.02 -0.00 0.03 0.00 -0.00 -0.00 0.12 -0.02 0.16 10 1 0.02 -0.01 0.02 -0.02 0.01 -0.03 0.13 -0.06 0.19 11 15 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 46 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 0.19 -0.05 0.12 0.02 -0.00 0.01 14 6 0.00 0.00 0.00 -0.07 -0.03 -0.03 -0.01 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.04 0.06 -0.04 -0.00 0.01 -0.00 16 6 0.00 -0.00 0.00 -0.03 0.10 -0.05 -0.00 0.01 -0.00 17 1 0.02 0.02 0.01 -0.31 -0.26 -0.08 -0.03 -0.03 -0.01 18 6 0.00 0.00 0.00 -0.09 -0.06 -0.03 -0.01 -0.01 -0.00 19 1 0.01 -0.03 0.01 -0.07 0.38 -0.18 -0.01 0.03 -0.01 20 6 -0.00 0.00 -0.00 0.05 -0.02 0.03 0.00 -0.00 0.00 21 1 -0.00 0.02 -0.01 0.01 -0.31 0.11 0.00 -0.03 0.01 22 1 -0.02 -0.02 -0.00 0.20 0.22 0.04 0.02 0.02 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.02 0.01 -0.02 -0.08 -0.07 0.14 0.01 0.01 -0.01 25 6 0.00 -0.01 0.01 -0.01 0.05 -0.04 0.00 -0.01 0.00 26 6 -0.01 0.00 0.01 0.06 -0.01 -0.04 -0.00 0.00 0.00 27 6 -0.01 0.00 0.01 0.07 -0.02 -0.03 -0.00 0.00 0.00 28 1 0.01 -0.03 0.02 -0.09 0.23 -0.13 0.01 -0.02 0.02 29 6 0.01 -0.01 0.01 -0.03 0.07 -0.04 0.00 -0.00 0.00 30 1 -0.04 0.01 0.02 0.27 -0.09 -0.11 -0.02 0.01 0.01 31 6 0.01 0.01 -0.01 -0.03 -0.02 0.04 0.00 0.00 -0.00 32 1 0.03 -0.02 -0.01 -0.19 0.09 0.06 0.00 -0.00 -0.00 33 1 -0.02 0.03 -0.01 0.09 -0.16 0.08 -0.01 0.01 -0.00 34 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 35 6 0.02 0.02 0.02 0.00 0.00 0.00 0.10 0.08 0.07 36 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.01 37 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.04 -0.00 -0.03 38 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.05 0.02 -0.04 39 1 -0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.25 0.00 40 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.00 41 1 -0.04 0.02 -0.03 -0.00 0.00 -0.00 -0.23 0.11 -0.17 42 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.02 43 1 0.03 -0.02 0.02 0.00 -0.00 0.00 0.14 -0.10 0.10 44 1 -0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.02 0.19 -0.02 45 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.02 0.02 0.00 -0.00 -0.00 -0.06 0.06 0.06 47 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.01 48 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 49 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 50 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.15 0.06 -0.06 51 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 52 1 -0.01 -0.05 -0.02 0.00 0.00 0.00 -0.03 -0.19 -0.07 53 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 54 1 0.01 0.03 0.01 0.00 0.00 -0.00 0.04 0.12 0.03 55 1 -0.03 -0.02 0.01 0.00 0.00 -0.00 -0.11 -0.06 0.03 56 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 57 6 0.03 0.27 -0.06 0.00 0.03 -0.01 -0.00 -0.04 0.01 58 6 -0.06 -0.07 0.05 -0.00 -0.01 0.00 0.01 0.01 -0.01 59 6 0.04 -0.09 -0.02 0.00 -0.01 -0.00 -0.01 0.01 0.00 60 6 0.08 -0.10 -0.04 0.01 -0.01 -0.00 -0.01 0.01 0.01 61 1 -0.39 -0.21 0.30 -0.06 -0.03 0.04 0.05 0.03 -0.04 62 6 -0.09 -0.06 0.07 -0.01 -0.01 0.01 0.01 0.01 -0.01 63 1 0.31 -0.36 -0.18 0.05 -0.05 -0.03 -0.04 0.05 0.02 64 6 0.01 0.08 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 65 1 -0.26 0.21 0.15 -0.03 0.03 0.02 0.03 -0.03 -0.02 66 1 0.28 0.10 -0.21 0.04 0.01 -0.03 -0.04 -0.01 0.03 67 1 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 68 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 1332.0134 1337.0764 1338.3024 Red. masses -- 1.6737 2.7885 2.8143 Frc consts -- 1.7496 2.9372 2.9698 IR Inten -- 2.1418 1.7333 6.1806 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 2 6 -0.04 0.01 0.07 -0.02 -0.00 0.03 0.00 -0.00 -0.00 3 1 0.20 0.08 -0.20 0.14 0.04 -0.14 -0.00 -0.00 0.01 4 1 0.12 0.01 -0.12 0.07 0.01 -0.07 -0.01 -0.00 0.01 5 6 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 6 1 0.59 0.01 0.05 0.17 0.02 0.01 -0.03 0.00 -0.00 7 1 -0.36 -0.01 -0.03 -0.12 -0.02 0.01 0.01 0.00 -0.00 8 6 -0.02 -0.01 -0.08 -0.01 -0.00 -0.02 0.00 0.01 -0.00 9 1 0.13 -0.03 0.17 0.02 -0.01 0.02 -0.00 0.02 0.01 10 1 0.21 -0.08 0.26 0.04 -0.01 0.04 -0.00 0.00 0.04 11 15 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 46 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.02 -0.01 0.02 -0.14 0.04 -0.09 -0.00 0.00 -0.00 14 6 -0.01 -0.00 -0.00 0.05 0.03 0.02 0.00 0.00 0.00 15 6 -0.00 0.01 -0.01 0.02 -0.05 0.03 0.00 -0.00 0.00 16 6 -0.00 0.01 -0.01 0.02 -0.08 0.04 0.00 -0.00 0.00 17 1 -0.04 -0.03 -0.01 0.22 0.19 0.06 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.00 0.07 0.05 0.02 0.00 0.00 0.00 19 1 -0.01 0.04 -0.02 0.05 -0.27 0.13 0.00 -0.01 0.00 20 6 0.01 -0.00 0.00 -0.04 0.01 -0.03 -0.00 0.00 -0.00 21 1 0.00 -0.04 0.01 -0.01 0.24 -0.09 -0.00 0.01 -0.00 22 1 0.02 0.02 0.01 -0.16 -0.18 -0.03 -0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 24 6 0.01 0.01 -0.02 -0.11 -0.10 0.17 -0.00 -0.00 0.00 25 6 0.00 -0.01 0.01 -0.02 0.07 -0.05 -0.00 0.00 -0.00 26 6 -0.01 0.00 0.01 0.08 -0.02 -0.05 0.00 -0.00 -0.00 27 6 -0.01 0.00 0.00 0.11 -0.03 -0.05 0.00 -0.00 -0.00 28 1 0.02 -0.03 0.02 -0.12 0.28 -0.16 -0.00 0.01 -0.00 29 6 0.00 -0.01 0.01 -0.04 0.10 -0.06 -0.00 0.00 -0.00 30 1 -0.03 0.01 0.02 0.32 -0.12 -0.13 0.01 -0.00 -0.00 31 6 0.00 0.00 -0.01 -0.04 -0.03 0.06 -0.00 -0.00 0.00 32 1 0.02 -0.01 -0.01 -0.28 0.13 0.08 -0.01 0.00 0.00 33 1 -0.01 0.02 -0.01 0.12 -0.22 0.11 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.08 -0.06 -0.06 -0.01 -0.01 -0.01 0.11 0.09 0.08 36 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 37 6 0.04 -0.01 0.03 0.00 -0.00 0.00 -0.05 0.01 -0.04 38 6 0.05 -0.02 0.03 0.00 -0.00 0.00 -0.07 0.03 -0.05 39 1 0.01 0.18 -0.02 0.00 0.02 -0.00 -0.00 -0.27 0.01 40 6 0.00 0.06 0.00 0.00 0.01 0.00 -0.01 -0.08 -0.00 41 1 0.13 -0.06 0.10 0.01 -0.01 0.01 -0.22 0.11 -0.18 42 6 -0.03 -0.03 -0.02 -0.00 -0.00 -0.00 0.03 0.03 0.02 43 1 -0.10 0.07 -0.07 -0.01 0.01 -0.01 0.17 -0.12 0.12 44 1 0.02 -0.15 0.01 0.00 -0.01 0.00 -0.03 0.22 -0.02 45 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 46 6 0.05 -0.04 -0.05 -0.00 0.00 -0.00 0.15 -0.14 -0.13 47 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.02 0.04 48 6 -0.00 0.03 0.02 0.00 -0.00 -0.00 -0.01 0.08 0.04 49 6 0.01 0.04 0.01 0.00 0.00 -0.00 0.02 0.12 0.04 50 1 -0.12 -0.04 0.03 0.00 0.00 -0.00 -0.33 -0.13 0.12 51 6 -0.04 -0.01 0.02 -0.00 -0.00 0.00 -0.11 -0.04 0.05 52 1 0.02 0.13 0.04 -0.00 -0.00 -0.00 0.07 0.41 0.14 53 6 0.02 -0.01 -0.02 0.00 0.00 -0.00 0.05 -0.04 -0.04 54 1 -0.03 -0.10 -0.02 0.00 0.00 0.00 -0.09 -0.31 -0.08 55 1 0.09 0.05 -0.03 0.00 0.00 -0.00 0.28 0.16 -0.09 56 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 57 6 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 58 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 60 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.01 -0.00 0.01 -0.05 -0.02 0.04 -0.01 -0.00 0.01 62 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 1 0.01 -0.01 -0.00 0.03 -0.04 -0.02 0.01 -0.01 -0.00 64 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 65 1 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 66 1 0.01 0.00 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 67 1 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 68 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 139 140 141 A A A Frequencies -- 1350.9369 1363.7622 1366.0038 Red. masses -- 1.9910 1.9227 1.8290 Frc consts -- 2.1408 2.1068 2.0108 IR Inten -- 0.1555 1.3119 1.7607 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 4 1 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.01 5 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 6 1 0.01 0.00 0.00 -0.03 0.00 -0.00 0.01 -0.01 0.00 7 1 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 9 1 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.03 -0.02 0.04 10 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.03 11 15 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 46 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.10 0.11 0.01 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.14 0.05 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.07 0.02 -0.00 0.00 -0.00 17 1 0.00 0.00 0.00 -0.41 -0.37 -0.09 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.01 -0.07 0.51 -0.22 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.12 0.04 -0.08 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 0.01 -0.19 0.07 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.14 0.15 0.02 -0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 0.29 -0.08 0.19 -0.00 0.00 -0.00 24 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 26 6 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 27 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 0.01 -0.01 -0.03 0.06 -0.03 -0.01 0.02 -0.01 29 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 30 1 0.01 -0.00 -0.00 0.06 -0.02 -0.02 0.02 -0.01 -0.01 31 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 32 1 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 33 1 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 34 1 0.00 0.00 -0.00 -0.02 -0.02 0.03 -0.01 -0.01 0.01 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 6 -0.00 0.00 -0.00 -0.01 0.04 -0.00 0.00 -0.03 0.00 37 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.01 38 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 39 1 -0.00 -0.00 0.00 0.01 -0.13 0.01 -0.00 0.10 -0.01 40 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 41 1 -0.00 0.00 -0.00 -0.11 0.06 -0.08 0.08 -0.04 0.06 42 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.02 0.02 0.01 43 1 0.00 -0.00 0.00 0.04 -0.03 0.03 -0.02 0.02 -0.02 44 1 -0.00 0.00 -0.00 -0.00 0.05 -0.00 0.00 -0.03 0.00 45 1 0.00 0.00 0.00 0.06 0.05 0.04 -0.04 -0.03 -0.03 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 47 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.12 0.07 -0.03 48 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.05 -0.13 -0.03 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 -0.01 50 1 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.51 -0.21 0.16 51 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.01 52 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.12 0.54 0.17 53 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.07 0.08 54 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.07 -0.21 -0.05 55 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.18 0.09 -0.05 56 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.22 -0.19 -0.19 57 6 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 58 6 -0.12 -0.04 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 6 0.11 -0.09 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 60 6 0.06 -0.04 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 0.43 0.21 -0.37 -0.00 -0.00 0.00 0.00 0.00 -0.00 62 6 -0.06 -0.01 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 63 1 -0.37 0.40 0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 64 6 0.01 0.15 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 65 1 0.13 -0.11 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 -0.17 -0.05 0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 67 1 -0.03 -0.31 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 68 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 142 143 144 A A A Frequencies -- 1367.5009 1369.2583 1380.9974 Red. masses -- 1.8214 1.7203 1.4024 Frc consts -- 2.0069 1.9003 1.5758 IR Inten -- 0.6375 0.8347 5.7685 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.02 0.00 3 1 -0.02 -0.01 0.01 0.06 0.01 0.00 -0.14 -0.06 0.11 4 1 0.03 0.02 -0.02 -0.00 0.02 0.00 0.14 0.13 -0.06 5 6 -0.02 0.00 0.00 0.02 0.00 -0.00 -0.18 -0.01 -0.01 6 1 0.09 -0.00 0.01 -0.06 0.00 -0.01 0.49 0.02 0.04 7 1 0.05 0.01 -0.00 -0.07 -0.01 0.00 0.73 0.02 0.06 8 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.04 0.03 -0.00 9 1 0.03 -0.04 0.01 -0.03 0.01 -0.03 0.16 -0.10 0.11 10 1 0.05 -0.01 0.03 0.01 -0.00 -0.01 -0.15 0.05 -0.12 11 15 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 46 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.02 0.03 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.03 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 17 1 -0.10 -0.09 -0.02 0.05 0.05 0.01 -0.00 -0.00 0.00 18 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.02 0.13 -0.06 0.01 -0.07 0.03 -0.00 0.00 -0.00 20 6 -0.03 0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 21 1 0.00 -0.05 0.02 -0.00 0.03 -0.01 0.00 -0.00 0.00 22 1 0.03 0.03 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 23 1 0.07 -0.02 0.05 -0.04 0.01 -0.03 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.01 -0.01 0.00 0.07 -0.11 0.05 0.00 -0.01 0.00 26 6 -0.01 0.01 0.00 -0.12 0.06 0.03 -0.01 0.00 0.00 27 6 -0.00 0.00 0.00 -0.05 0.03 0.01 -0.00 0.00 0.00 28 1 -0.02 0.04 -0.02 -0.22 0.46 -0.25 -0.03 0.04 -0.03 29 6 0.00 -0.00 0.00 0.03 -0.04 0.02 0.00 -0.00 0.00 30 1 0.04 -0.02 -0.02 0.52 -0.21 -0.20 0.05 -0.02 -0.02 31 6 0.01 0.00 -0.01 0.07 0.06 -0.11 0.01 0.00 -0.01 32 1 -0.01 0.01 0.00 -0.19 0.09 0.06 -0.02 0.01 0.01 33 1 0.01 -0.01 0.01 0.10 -0.18 0.09 0.01 -0.02 0.01 34 1 -0.01 -0.01 0.02 -0.16 -0.15 0.27 -0.01 -0.01 0.02 35 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 0.02 -0.14 0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.00 37 6 -0.09 0.07 -0.07 0.00 -0.00 0.00 0.01 -0.01 0.01 38 6 -0.04 0.04 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.00 39 1 -0.01 0.54 -0.04 0.00 -0.03 0.00 -0.00 -0.05 0.01 40 6 0.01 -0.06 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 41 1 0.41 -0.23 0.32 -0.02 0.01 -0.01 -0.03 0.02 -0.02 42 6 0.09 0.08 0.07 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 43 1 -0.15 0.11 -0.12 0.01 -0.01 0.01 0.00 -0.00 0.00 44 1 0.01 -0.21 0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.00 45 1 -0.23 -0.19 -0.16 0.01 0.01 0.01 0.02 0.01 0.01 46 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 47 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 50 1 0.09 0.04 -0.03 0.02 0.01 -0.00 -0.03 -0.01 0.01 51 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 -0.02 -0.09 -0.03 -0.00 -0.02 -0.01 0.01 0.03 0.01 53 6 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 0.01 0.04 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 55 1 -0.03 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 56 1 -0.04 0.03 0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 57 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 59 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 60 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 62 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 63 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 64 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 65 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 66 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 68 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 145 146 147 A A A Frequencies -- 1468.3400 1469.8181 1475.8178 Red. masses -- 2.0232 1.1252 2.1381 Frc consts -- 2.5701 1.4322 2.7438 IR Inten -- 2.8125 0.0340 15.4551 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.01 -0.01 -0.00 0.02 0.03 0.02 -0.00 -0.00 -0.00 3 1 0.06 0.00 0.05 -0.29 -0.01 -0.25 0.01 -0.00 0.03 4 1 0.00 0.07 0.02 -0.01 -0.35 -0.10 -0.00 0.02 0.00 5 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.01 0.03 0.00 7 1 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.00 0.01 -0.03 8 6 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.01 0.00 0.00 9 1 0.02 -0.12 -0.04 -0.11 0.53 0.16 0.01 -0.07 -0.02 10 1 0.12 0.01 -0.06 -0.51 -0.05 0.29 0.07 0.01 -0.04 11 15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 46 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.03 -0.05 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.07 0.03 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.04 0.02 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.10 -0.02 17 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.13 0.03 0.05 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.10 0.01 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.06 0.06 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.04 21 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.08 -0.26 0.14 22 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.26 0.19 0.08 23 1 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.36 -0.10 0.23 24 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.05 0.04 -0.08 25 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.07 0.02 0.03 26 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.06 0.04 27 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.09 -0.07 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.10 0.10 29 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.08 0.08 -0.02 30 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.10 -0.02 0.09 31 6 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 0.03 -0.05 32 1 -0.01 0.00 0.00 -0.03 0.01 0.02 -0.28 0.07 0.14 33 1 -0.00 0.00 -0.00 0.02 -0.05 0.03 0.09 -0.27 0.18 34 1 -0.00 0.00 0.00 -0.03 -0.03 0.05 -0.21 -0.19 0.33 35 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 36 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 37 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 38 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 39 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 6 0.00 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 42 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.01 -0.00 0.01 -0.03 0.01 -0.02 0.00 -0.00 0.00 44 1 0.00 0.02 0.00 -0.00 -0.07 0.00 0.00 0.01 0.00 45 1 0.02 0.02 0.01 -0.05 -0.04 -0.03 0.01 0.01 0.01 46 6 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 47 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 48 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 49 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 50 1 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 51 6 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 52 1 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 53 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 54 1 0.00 0.03 0.01 -0.01 -0.05 -0.02 0.00 0.01 0.00 55 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.00 0.00 56 1 -0.02 0.02 0.02 0.03 -0.03 -0.03 -0.01 0.01 0.01 57 6 -0.01 -0.13 0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 58 6 -0.06 0.07 0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 59 6 0.06 0.05 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 60 6 0.12 -0.04 -0.08 0.02 -0.00 -0.01 -0.00 0.00 0.00 61 1 0.08 0.14 -0.07 0.01 0.02 -0.01 -0.01 -0.01 0.01 62 6 -0.12 0.02 0.08 -0.01 0.00 0.01 0.00 -0.00 -0.00 63 1 -0.03 0.16 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 64 6 -0.01 -0.10 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 65 1 -0.25 0.35 0.14 -0.03 0.04 0.02 0.00 -0.01 -0.00 66 1 0.31 0.22 -0.25 0.04 0.03 -0.03 -0.01 -0.01 0.01 67 1 0.06 0.61 -0.11 0.01 0.08 -0.01 -0.00 -0.02 0.00 68 35 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 148 149 150 A A A Frequencies -- 1477.2780 1481.1323 1481.6933 Red. masses -- 2.0796 2.0304 2.1947 Frc consts -- 2.6740 2.6243 2.8388 IR Inten -- 10.1828 12.0085 21.6627 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 3 1 0.13 0.01 0.10 0.13 0.01 0.06 -0.01 -0.00 -0.01 4 1 0.00 0.15 0.04 0.02 0.14 0.03 -0.00 -0.02 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 6 1 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 7 1 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.02 8 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.01 0.00 9 1 0.02 -0.10 -0.03 -0.05 0.21 0.06 0.01 -0.02 -0.01 10 1 0.09 0.01 -0.07 -0.21 -0.02 0.11 0.02 0.01 -0.00 11 15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 12 46 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.00 -0.01 -0.08 0.03 -0.05 0.01 -0.00 0.00 14 6 0.00 -0.01 0.00 0.01 -0.07 0.03 -0.00 0.01 -0.00 15 6 0.01 0.00 0.00 0.06 0.04 0.02 -0.00 -0.00 -0.00 16 6 0.00 0.01 -0.00 0.03 0.09 -0.01 -0.00 -0.01 0.00 17 1 0.01 0.00 0.01 0.13 0.04 0.06 -0.01 -0.00 -0.00 18 6 -0.01 -0.01 0.00 -0.04 -0.09 0.01 0.00 0.01 -0.00 19 1 0.01 -0.01 0.01 0.08 -0.08 0.07 -0.01 0.01 -0.00 20 6 -0.01 0.00 -0.00 -0.06 0.02 -0.04 0.00 -0.00 0.00 21 1 0.01 -0.03 0.02 0.08 -0.25 0.13 -0.01 0.02 -0.01 22 1 0.03 0.02 0.01 0.24 0.17 0.08 -0.02 -0.01 -0.01 23 1 0.04 -0.01 0.03 0.34 -0.10 0.22 -0.03 0.01 -0.02 24 6 -0.01 -0.00 0.01 -0.05 -0.04 0.07 0.00 0.00 -0.00 25 6 0.01 -0.00 -0.00 0.06 -0.02 -0.02 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 -0.02 0.05 -0.04 0.00 -0.00 0.00 27 6 -0.01 0.01 -0.00 -0.07 0.06 -0.01 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.01 0.00 0.10 -0.10 -0.00 -0.01 0.01 29 6 0.01 -0.01 0.00 0.07 -0.07 0.01 -0.00 0.00 -0.00 30 1 0.00 0.00 -0.01 0.09 0.02 -0.09 -0.01 -0.00 0.01 31 6 -0.00 -0.00 0.01 -0.03 -0.03 0.05 0.00 0.00 -0.00 32 1 0.02 -0.00 -0.01 0.23 -0.06 -0.12 -0.02 0.00 0.01 33 1 -0.01 0.03 -0.02 -0.08 0.24 -0.16 0.01 -0.02 0.01 34 1 0.02 0.02 -0.03 0.19 0.18 -0.30 -0.01 -0.01 0.02 35 6 0.07 0.06 0.05 -0.00 -0.00 -0.00 0.07 0.06 0.05 36 6 -0.06 0.02 -0.04 0.00 0.00 0.00 -0.06 0.02 -0.04 37 6 -0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.00 38 6 0.06 -0.08 0.04 -0.00 0.00 -0.00 0.05 -0.09 0.04 39 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 -0.06 -0.12 -0.04 40 6 -0.04 0.09 -0.03 0.00 -0.00 0.00 -0.05 0.09 -0.04 41 1 -0.12 -0.01 -0.09 0.01 -0.01 0.01 -0.13 -0.01 -0.10 42 6 0.05 0.04 0.03 0.00 -0.00 0.00 0.05 0.04 0.04 43 1 -0.25 0.09 -0.18 0.01 -0.01 0.01 -0.24 0.08 -0.18 44 1 -0.03 -0.31 -0.01 0.00 -0.00 0.00 -0.03 -0.31 -0.01 45 1 -0.29 -0.24 -0.20 0.00 0.00 0.00 -0.30 -0.25 -0.21 46 6 -0.06 0.05 0.06 0.01 -0.01 -0.01 0.08 -0.06 -0.06 47 6 -0.00 -0.06 -0.03 0.00 0.01 0.00 0.00 0.07 0.03 48 6 0.06 0.02 -0.03 -0.01 -0.00 0.00 -0.07 -0.03 0.03 49 6 0.06 0.08 0.00 -0.01 -0.01 0.00 -0.07 -0.09 -0.00 50 1 0.10 -0.03 -0.06 -0.02 0.00 0.01 -0.12 0.02 0.07 51 6 -0.07 -0.08 0.01 0.01 0.01 -0.00 0.07 0.08 -0.00 52 1 0.04 -0.12 -0.07 -0.01 0.02 0.01 -0.04 0.15 0.09 53 6 -0.04 0.04 0.04 0.01 -0.01 -0.01 0.05 -0.04 -0.04 54 1 -0.02 -0.28 -0.11 0.00 0.04 0.02 0.02 0.30 0.11 55 1 0.28 0.08 -0.11 -0.05 -0.01 0.02 -0.28 -0.07 0.12 56 1 0.27 -0.22 -0.23 -0.05 0.04 0.04 -0.29 0.24 0.25 57 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 60 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 62 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 64 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 65 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 66 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 67 1 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 68 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 151 152 153 A A A Frequencies -- 1487.6712 1503.7128 1512.3943 Red. masses -- 1.1297 1.0827 2.0547 Frc consts -- 1.4731 1.4424 2.7691 IR Inten -- 15.8406 6.3280 15.8364 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 0.48 0.02 0.36 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 4 1 0.03 0.56 0.14 -0.00 -0.00 0.02 0.00 -0.00 -0.00 5 6 0.00 -0.01 -0.01 -0.00 -0.07 0.05 -0.00 0.00 -0.00 6 1 -0.00 0.04 -0.02 -0.02 0.69 0.07 0.00 -0.02 -0.00 7 1 -0.02 -0.01 0.00 0.04 0.22 -0.68 0.00 -0.01 0.02 8 6 0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.08 0.33 0.08 0.00 -0.01 0.01 -0.00 0.00 0.00 10 1 -0.32 -0.04 0.17 0.01 0.00 -0.02 -0.00 -0.00 0.00 11 15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 46 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 20 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.02 0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.06 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.04 0.02 0.00 0.00 -0.00 0.01 -0.02 0.01 29 6 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.05 0.01 0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 31 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.06 0.02 0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 33 1 0.01 -0.03 0.03 0.00 0.00 -0.00 0.01 -0.01 0.01 34 1 -0.04 -0.03 0.06 0.01 0.01 -0.01 0.00 -0.00 -0.00 35 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 38 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 41 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 42 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 43 1 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 45 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 51 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 54 1 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 55 1 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 56 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 57 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.09 -0.02 -0.07 58 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.09 0.08 59 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.13 0.04 60 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.11 0.02 61 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.39 0.12 -0.32 62 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.09 0.05 63 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.34 -0.29 -0.23 64 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.01 -0.05 65 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.31 -0.23 -0.20 66 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.34 0.07 -0.25 67 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.03 -0.05 68 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1527.1071 1528.3966 1530.3885 Red. masses -- 2.0592 2.0545 2.0298 Frc consts -- 2.8294 2.8276 2.8010 IR Inten -- 5.6424 3.8466 16.2752 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 9 1 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.02 0.05 0.01 10 1 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.01 0.04 11 15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 46 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.04 0.11 -0.01 0.01 0.01 -0.00 0.01 0.02 -0.00 14 6 -0.11 -0.05 -0.04 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 15 6 0.05 -0.10 0.06 0.01 -0.01 0.01 0.01 -0.02 0.01 16 6 0.05 -0.11 0.06 0.01 -0.01 0.01 0.01 -0.02 0.01 17 1 0.30 0.36 0.04 0.04 0.04 0.00 0.05 0.06 0.01 18 6 -0.11 -0.05 -0.04 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 19 1 -0.00 0.45 -0.17 -0.00 0.06 -0.02 -0.00 0.09 -0.03 20 6 0.04 0.08 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 21 1 -0.00 0.43 -0.15 -0.00 0.05 -0.02 -0.00 0.08 -0.03 22 1 0.27 0.33 0.03 0.03 0.04 0.00 0.05 0.06 0.01 23 1 0.02 0.11 -0.03 0.00 0.01 -0.00 -0.00 0.02 -0.01 24 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.04 0.04 -0.01 25 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.04 26 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.05 -0.01 -0.03 27 6 -0.01 0.00 0.01 -0.00 0.00 0.00 0.06 -0.01 -0.03 28 1 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.12 0.19 -0.08 29 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.04 30 1 0.04 -0.02 -0.01 0.01 -0.00 -0.00 -0.21 0.11 0.06 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.03 -0.01 32 1 0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.19 0.10 0.05 33 1 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.11 0.17 -0.07 34 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.05 0.03 0.00 35 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.04 0.08 -0.03 36 6 0.01 0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.11 -0.01 37 6 -0.02 0.00 -0.01 0.02 -0.00 0.02 0.09 -0.01 0.06 38 6 -0.02 0.00 -0.01 0.02 -0.00 0.02 0.09 -0.01 0.07 39 1 0.01 -0.08 0.01 -0.01 0.09 -0.01 -0.05 0.41 -0.06 40 6 0.00 0.02 0.00 -0.01 -0.03 -0.00 -0.02 -0.11 -0.01 41 1 0.06 -0.05 0.05 -0.06 0.05 -0.05 -0.27 0.22 -0.21 42 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.04 0.06 -0.03 43 1 0.05 -0.04 0.04 -0.06 0.05 -0.04 -0.25 0.20 -0.18 44 1 0.01 -0.08 0.01 -0.01 0.09 -0.01 -0.05 0.37 -0.05 45 1 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.03 0.09 -0.03 46 6 0.01 0.01 0.00 -0.07 -0.09 -0.00 0.01 0.02 -0.00 47 6 -0.01 -0.00 0.01 0.12 0.01 -0.05 -0.02 -0.00 0.01 48 6 0.00 -0.01 -0.01 -0.01 0.11 0.05 0.00 -0.02 -0.01 49 6 0.00 -0.01 -0.01 -0.01 0.12 0.06 0.00 -0.02 -0.01 50 1 0.04 0.02 -0.01 -0.41 -0.24 0.10 0.07 0.04 -0.02 51 6 -0.01 -0.00 0.00 0.12 0.02 -0.05 -0.02 -0.00 0.01 52 1 0.01 0.04 0.01 -0.15 -0.42 -0.10 0.03 0.08 0.02 53 6 0.00 0.01 0.00 -0.05 -0.08 -0.01 0.01 0.01 -0.00 54 1 0.01 0.04 0.01 -0.15 -0.40 -0.09 0.03 0.08 0.02 55 1 0.03 0.02 -0.01 -0.37 -0.22 0.10 0.07 0.04 -0.02 56 1 0.01 0.01 -0.00 -0.09 -0.07 0.02 0.01 0.02 0.00 57 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 60 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 61 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 62 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 64 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 65 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 66 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 67 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 68 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 1530.4417 1623.9942 1625.1074 Red. masses -- 2.0185 5.3706 5.4420 Frc consts -- 2.7856 8.3454 8.4678 IR Inten -- 1.6162 39.7580 4.5797 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 0.04 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.03 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 11 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 46 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 17 1 -0.00 -0.00 -0.00 0.02 0.03 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 22 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 23 1 0.01 -0.00 0.00 0.05 -0.01 0.03 0.00 -0.00 0.00 24 6 0.07 -0.07 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 25 6 -0.01 0.09 -0.07 0.01 -0.00 -0.00 0.01 -0.00 -0.00 26 6 -0.09 0.01 0.06 0.01 -0.00 -0.00 0.01 -0.00 -0.01 27 6 -0.10 0.02 0.06 -0.01 0.00 0.01 -0.02 0.00 0.01 28 1 0.21 -0.34 0.15 0.00 -0.00 -0.00 0.01 -0.00 -0.00 29 6 -0.01 0.09 -0.08 -0.01 0.00 0.00 -0.01 0.00 0.00 30 1 0.38 -0.20 -0.11 -0.02 0.01 0.00 -0.00 0.00 0.00 31 6 0.05 -0.06 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 32 1 0.34 -0.17 -0.09 0.01 -0.01 -0.00 0.02 -0.01 -0.01 33 1 0.19 -0.30 0.13 -0.01 -0.00 0.00 -0.00 -0.01 0.01 34 1 0.08 -0.05 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.02 35 6 -0.03 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.01 -0.06 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 37 6 0.05 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 38 6 0.05 -0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.03 0.23 -0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.00 40 6 -0.01 -0.06 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 41 1 -0.16 0.12 -0.12 0.01 -0.00 0.00 -0.00 0.01 -0.00 42 6 -0.02 0.04 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.01 43 1 -0.14 0.12 -0.11 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 44 1 -0.03 0.21 -0.03 0.00 0.00 0.00 -0.00 0.01 -0.00 45 1 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 46 6 0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.00 47 6 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 48 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 49 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 50 1 0.04 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 51 6 -0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 52 1 0.02 0.05 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 53 6 0.01 0.01 -0.00 0.02 -0.02 -0.01 -0.01 0.01 0.01 54 1 0.02 0.05 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 55 1 0.04 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 56 1 0.01 0.01 0.00 -0.03 0.02 0.02 0.01 -0.01 -0.01 57 6 -0.00 0.00 0.00 0.11 0.04 -0.08 -0.00 -0.25 0.03 58 6 0.00 0.00 -0.00 -0.23 -0.04 0.17 0.05 0.15 -0.06 59 6 0.00 -0.00 -0.00 -0.18 0.05 0.13 -0.11 0.21 0.06 60 6 0.00 -0.00 -0.00 0.22 -0.10 -0.15 0.09 -0.25 -0.03 61 1 -0.01 -0.00 0.01 0.22 0.16 -0.19 -0.21 0.04 0.16 62 6 0.00 0.00 -0.00 0.27 0.08 -0.20 -0.01 -0.18 0.03 63 1 -0.01 0.01 0.01 0.07 -0.22 -0.03 0.25 -0.16 -0.17 64 6 -0.00 -0.00 0.00 -0.14 -0.05 0.11 0.00 0.38 -0.05 65 1 -0.01 0.01 0.00 -0.20 0.32 0.11 -0.25 0.06 0.17 66 1 -0.01 0.00 0.00 -0.34 -0.18 0.27 0.09 -0.16 -0.05 67 1 -0.00 0.01 -0.00 -0.14 0.15 0.08 -0.09 -0.50 0.12 68 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 160 161 162 A A A Frequencies -- 1629.2194 1630.0558 1632.0972 Red. masses -- 5.1579 5.2125 5.3296 Frc consts -- 8.0664 8.1602 8.3644 IR Inten -- 1.5085 0.5192 0.7633 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 4 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 11 15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 46 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.15 0.04 -0.09 -0.02 0.01 -0.01 0.15 -0.04 0.09 14 6 0.13 0.05 0.06 0.02 0.01 0.01 -0.12 -0.04 -0.05 15 6 0.07 -0.10 0.07 0.01 -0.01 0.01 -0.07 0.10 -0.07 16 6 -0.11 0.07 -0.08 -0.02 0.01 -0.01 0.10 -0.07 0.08 17 1 -0.13 -0.21 0.00 -0.02 -0.03 0.00 0.10 0.19 -0.01 18 6 -0.13 -0.00 -0.07 -0.02 -0.00 -0.01 0.13 0.00 0.07 19 1 0.04 0.20 -0.05 0.01 0.03 -0.01 -0.05 -0.19 0.05 20 6 0.22 -0.06 0.14 0.03 -0.01 0.02 -0.21 0.06 -0.13 21 1 -0.10 -0.14 -0.00 -0.01 -0.02 -0.00 0.09 0.14 0.00 22 1 0.01 0.15 -0.05 0.00 0.02 -0.01 -0.01 -0.15 0.04 23 1 -0.32 0.09 -0.20 -0.04 0.01 -0.03 0.29 -0.08 0.19 24 6 0.08 0.07 -0.13 0.01 0.01 -0.02 0.09 0.08 -0.14 25 6 -0.00 -0.10 0.09 -0.00 -0.01 0.01 -0.01 -0.10 0.10 26 6 -0.11 0.00 0.08 -0.02 0.00 0.01 -0.12 0.01 0.09 27 6 0.10 0.03 -0.10 0.01 0.00 -0.02 0.12 0.03 -0.12 28 1 -0.14 0.18 -0.05 -0.02 0.03 -0.01 -0.15 0.18 -0.04 29 6 0.04 0.08 -0.11 0.01 0.01 -0.02 0.05 0.08 -0.11 30 1 0.18 -0.13 -0.02 0.03 -0.02 -0.00 0.19 -0.14 -0.02 31 6 -0.12 -0.11 0.20 -0.02 -0.02 0.03 -0.14 -0.11 0.21 32 1 -0.09 0.13 -0.05 -0.01 0.02 -0.01 -0.12 0.14 -0.04 33 1 0.13 -0.07 -0.04 0.02 -0.01 -0.01 0.13 -0.06 -0.04 34 1 0.17 0.17 -0.28 0.02 0.02 -0.04 0.17 0.18 -0.30 35 6 0.01 0.01 0.01 -0.12 -0.09 -0.08 0.02 0.02 0.01 36 6 -0.00 -0.01 -0.00 0.05 0.12 0.03 -0.01 -0.02 -0.00 37 6 -0.01 0.00 -0.01 0.12 0.00 0.09 -0.02 -0.00 -0.01 38 6 0.01 0.00 0.01 -0.11 -0.05 -0.08 0.02 0.01 0.01 39 1 -0.01 0.02 -0.01 0.06 -0.20 0.06 -0.01 0.03 -0.01 40 6 0.01 0.01 0.01 -0.08 -0.11 -0.06 0.01 0.02 0.01 41 1 0.02 -0.02 0.01 -0.13 0.16 -0.11 0.02 -0.03 0.02 42 6 -0.02 -0.01 -0.01 0.17 0.15 0.12 -0.03 -0.03 -0.02 43 1 -0.00 0.02 -0.00 0.03 -0.15 0.03 -0.00 0.03 -0.00 44 1 0.01 -0.01 0.01 -0.10 0.10 -0.08 0.02 -0.02 0.01 45 1 0.03 0.02 0.02 -0.25 -0.21 -0.18 0.04 0.03 0.03 46 6 -0.02 0.02 0.02 0.11 -0.10 -0.10 0.02 -0.02 -0.02 47 6 0.02 -0.00 -0.01 -0.12 0.01 0.07 -0.02 0.00 0.01 48 6 0.00 -0.03 -0.01 -0.03 0.13 0.07 -0.01 0.02 0.01 49 6 -0.01 0.02 0.01 0.07 -0.11 -0.08 0.01 -0.02 -0.01 50 1 -0.03 -0.03 0.00 0.16 0.14 -0.02 0.03 0.02 -0.00 51 6 -0.02 0.01 0.02 0.12 -0.05 -0.08 0.02 -0.01 -0.01 52 1 0.02 0.04 0.01 -0.12 -0.21 -0.03 -0.02 -0.03 -0.00 53 6 0.03 -0.03 -0.03 -0.17 0.14 0.15 -0.03 0.02 0.02 54 1 -0.02 -0.02 0.01 0.13 0.09 -0.03 0.02 0.01 -0.01 55 1 0.01 0.03 0.01 -0.07 -0.15 -0.03 -0.01 -0.03 -0.00 56 1 -0.05 0.04 0.04 0.25 -0.21 -0.21 0.04 -0.03 -0.03 57 6 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 58 6 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 59 6 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 60 6 0.02 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 61 1 0.01 0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.00 0.01 62 6 0.02 0.00 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.01 63 1 0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 64 6 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 65 1 -0.03 0.03 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.00 66 1 -0.03 -0.02 0.02 -0.03 -0.01 0.02 0.02 0.00 -0.01 67 1 -0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.02 0.00 68 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 163 164 165 A A A Frequencies -- 1632.8830 1648.0888 1648.3982 Red. masses -- 5.3510 5.4262 5.4220 Frc consts -- 8.4061 8.6838 8.6803 IR Inten -- 1.8244 0.1712 0.2838 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 10 1 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.01 -0.00 0.01 11 15 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.01 0.02 0.06 0.15 -0.02 0.00 0.00 -0.00 14 6 -0.03 -0.01 -0.01 -0.16 -0.24 -0.00 -0.01 -0.01 -0.00 15 6 -0.01 0.02 -0.01 -0.04 -0.28 0.07 -0.00 -0.01 0.00 16 6 0.02 -0.01 0.02 0.04 0.28 -0.08 0.00 0.01 -0.00 17 1 0.02 0.04 -0.00 0.30 0.19 0.10 0.01 0.01 0.00 18 6 0.03 0.00 0.01 0.17 0.25 0.01 0.01 0.01 0.00 19 1 -0.01 -0.04 0.01 -0.12 0.31 -0.18 -0.00 0.01 -0.01 20 6 -0.04 0.01 -0.03 -0.05 -0.14 0.02 -0.00 -0.00 0.00 21 1 0.02 0.02 0.00 0.11 -0.31 0.17 0.00 -0.01 0.01 22 1 -0.01 -0.03 0.01 -0.30 -0.19 -0.10 -0.01 -0.01 -0.00 23 1 0.06 -0.02 0.04 -0.06 -0.16 0.02 -0.00 -0.01 0.00 24 6 0.01 0.01 -0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.01 0.01 0.02 -0.03 0.01 -0.00 0.00 -0.00 26 6 -0.02 0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 0.00 27 6 0.02 0.00 -0.01 -0.03 0.02 0.00 0.00 -0.00 -0.00 28 1 -0.02 0.02 -0.00 -0.01 0.04 -0.03 0.00 -0.00 0.00 29 6 0.01 0.01 -0.01 -0.02 0.03 -0.01 0.00 -0.00 0.00 30 1 0.03 -0.02 -0.00 -0.04 0.01 0.03 0.00 -0.00 -0.00 31 6 -0.02 -0.01 0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 32 1 -0.02 0.02 -0.00 0.04 -0.01 -0.02 -0.00 0.00 0.00 33 1 0.02 -0.01 -0.01 0.01 -0.04 0.03 -0.00 0.00 -0.00 34 1 0.02 0.02 -0.04 0.02 -0.01 -0.00 -0.00 0.00 0.00 35 6 -0.13 -0.10 -0.09 0.01 -0.01 0.01 -0.02 0.02 -0.01 36 6 0.05 0.13 0.03 -0.01 0.02 -0.01 0.02 -0.05 0.01 37 6 0.13 0.00 0.09 -0.02 0.02 -0.01 0.04 -0.04 0.03 38 6 -0.12 -0.04 -0.09 0.02 -0.02 0.01 -0.04 0.04 -0.03 39 1 0.07 -0.20 0.06 -0.00 -0.03 -0.00 0.01 0.07 0.01 40 6 -0.08 -0.11 -0.06 0.01 -0.03 0.01 -0.02 0.05 -0.01 41 1 -0.14 0.17 -0.11 0.03 -0.01 0.02 -0.07 0.02 -0.05 42 6 0.18 0.15 0.13 -0.01 0.01 -0.01 0.02 -0.02 0.01 43 1 0.05 -0.16 0.04 -0.03 0.01 -0.02 0.06 -0.02 0.04 44 1 -0.11 0.10 -0.08 0.00 0.03 0.00 -0.01 -0.07 -0.01 45 1 -0.25 -0.22 -0.18 -0.01 0.01 -0.01 0.01 -0.03 0.01 46 6 -0.11 0.10 0.10 -0.00 -0.00 -0.00 0.09 0.13 0.00 47 6 0.12 -0.00 -0.06 0.00 0.00 -0.00 -0.22 -0.18 0.04 48 6 0.03 -0.12 -0.07 0.00 0.00 0.00 -0.13 -0.25 -0.04 49 6 -0.07 0.10 0.07 -0.00 -0.00 -0.00 0.13 0.26 0.04 50 1 -0.16 -0.13 0.02 -0.00 -0.00 0.00 0.34 0.07 -0.14 51 6 -0.13 0.04 0.08 -0.00 -0.00 -0.00 0.23 0.17 -0.05 52 1 0.12 0.19 0.02 -0.00 -0.01 -0.00 0.01 0.34 0.14 53 6 0.17 -0.13 -0.14 0.00 0.00 0.00 -0.10 -0.11 0.00 54 1 -0.12 -0.07 0.03 0.00 0.01 0.00 -0.01 -0.34 -0.14 55 1 0.09 0.15 0.02 0.00 -0.00 -0.00 -0.32 -0.08 0.14 56 1 -0.23 0.20 0.20 0.00 0.00 -0.00 -0.10 -0.14 -0.00 57 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 58 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 59 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 60 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 62 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 63 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 66 1 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 68 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 166 167 168 A A A Frequencies -- 1649.8073 1649.9827 3040.7188 Red. masses -- 5.4191 5.3998 1.0607 Frc consts -- 8.6905 8.6614 5.7781 IR Inten -- 1.6167 0.0721 21.4590 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 3 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.03 -0.00 4 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.06 -0.02 0.05 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.03 6 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.05 0.03 -0.66 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.68 0.27 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.05 -0.03 0.03 10 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 11 15 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 46 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 0.00 14 6 -0.00 -0.01 -0.00 -0.02 -0.03 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.00 0.00 -0.00 16 6 0.00 0.01 -0.00 0.00 0.04 -0.01 -0.00 -0.00 -0.00 17 1 0.01 0.01 0.00 0.04 0.02 0.01 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.00 0.02 0.04 -0.00 0.00 -0.00 0.00 19 1 -0.00 0.01 -0.01 -0.02 0.05 -0.03 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 21 1 0.00 -0.01 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 22 1 -0.01 -0.00 -0.00 -0.05 -0.03 -0.02 -0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.00 24 6 -0.04 0.04 -0.01 0.10 -0.10 0.02 0.00 -0.00 0.00 25 6 0.07 -0.09 0.03 -0.16 0.21 -0.07 0.00 -0.00 -0.00 26 6 0.09 -0.06 -0.01 -0.22 0.15 0.02 -0.00 0.00 -0.00 27 6 -0.09 0.06 0.01 0.22 -0.15 -0.03 0.00 0.00 -0.00 28 1 -0.04 0.12 -0.08 0.09 -0.28 0.19 -0.00 0.00 0.00 29 6 -0.07 0.09 -0.03 0.16 -0.22 0.08 -0.00 -0.00 0.00 30 1 -0.13 0.03 0.07 0.30 -0.06 -0.17 0.00 0.00 -0.00 31 6 0.04 -0.04 0.01 -0.10 0.10 -0.02 0.00 -0.00 0.00 32 1 0.12 -0.03 -0.07 -0.29 0.06 0.16 -0.00 0.00 -0.00 33 1 0.04 -0.12 0.08 -0.08 0.27 -0.19 0.00 0.00 -0.00 34 1 0.05 -0.04 -0.00 -0.12 0.10 0.00 -0.00 0.00 -0.00 35 6 -0.06 0.12 -0.05 -0.03 0.05 -0.02 -0.00 0.00 0.00 36 6 0.07 -0.25 0.06 0.03 -0.10 0.02 0.00 0.00 0.00 37 6 0.15 -0.17 0.12 0.06 -0.07 0.05 0.00 0.00 0.00 38 6 -0.16 0.18 -0.12 -0.07 0.07 -0.05 0.00 -0.00 -0.00 39 1 0.05 0.35 0.02 0.02 0.14 0.01 -0.00 0.00 -0.00 40 6 -0.06 0.26 -0.05 -0.02 0.11 -0.02 0.00 0.00 0.00 41 1 -0.26 0.07 -0.20 -0.11 0.03 -0.08 -0.00 -0.00 -0.00 42 6 0.05 -0.12 0.04 0.02 -0.05 0.02 0.00 -0.00 -0.00 43 1 0.27 -0.07 0.19 0.11 -0.03 0.08 0.00 0.00 0.00 44 1 -0.04 -0.34 -0.02 -0.01 -0.14 -0.01 -0.00 -0.00 -0.00 45 1 0.08 -0.12 0.07 0.03 -0.05 0.03 -0.00 0.00 -0.00 46 6 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 47 6 0.04 0.03 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 48 6 0.02 0.05 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 49 6 -0.02 -0.05 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 50 1 -0.06 -0.01 0.02 -0.03 -0.00 0.01 0.00 -0.00 -0.00 51 6 -0.04 -0.03 0.01 -0.02 -0.02 0.00 -0.00 0.00 0.00 52 1 -0.00 -0.06 -0.03 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 53 6 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 54 1 0.00 0.06 0.02 0.00 0.03 0.01 -0.00 0.00 0.00 55 1 0.06 0.01 -0.02 0.03 0.01 -0.01 0.00 -0.00 -0.00 56 1 0.02 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 57 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 58 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 59 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 60 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 61 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 62 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 63 1 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 64 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 65 1 0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.00 66 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 67 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 68 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 3064.1044 3070.2158 3083.9939 Red. masses -- 1.0708 1.0630 1.0892 Frc consts -- 5.9231 5.9036 6.1033 IR Inten -- 2.7047 4.6211 35.8591 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.02 -0.04 -0.03 0.01 0.02 0.02 -0.01 -0.01 -0.02 3 1 -0.11 0.59 0.06 0.07 -0.37 -0.04 -0.04 0.23 0.02 4 1 0.39 -0.14 0.32 -0.24 0.09 -0.20 0.19 -0.07 0.16 5 6 -0.00 0.03 0.04 -0.00 0.01 0.02 0.01 -0.04 -0.07 6 1 0.02 0.02 -0.36 0.02 0.01 -0.20 -0.04 -0.04 0.61 7 1 0.02 -0.34 -0.12 0.01 -0.18 -0.06 -0.03 0.48 0.17 8 6 0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.02 -0.02 -0.02 9 1 -0.15 -0.07 0.09 -0.41 -0.20 0.23 -0.27 -0.13 0.16 10 1 0.01 0.23 0.04 0.04 0.63 0.10 0.02 0.35 0.06 11 15 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 46 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 40 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 54 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 57 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 59 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 62 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 68 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 172 173 174 A A A Frequencies -- 3117.5343 3125.2359 3165.0213 Red. masses -- 1.1039 1.1039 1.0838 Frc consts -- 6.3213 6.3526 6.3964 IR Inten -- 8.4634 11.4188 3.3790 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.05 -0.07 0.03 0.01 -0.01 0.01 -0.00 -0.00 0.00 3 1 -0.11 0.63 0.08 -0.02 0.13 0.02 0.00 -0.00 -0.00 4 1 -0.54 0.17 -0.46 -0.09 0.03 -0.08 -0.00 0.00 -0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.00 7 1 -0.00 0.06 0.02 -0.01 0.08 0.03 -0.00 0.00 0.00 8 6 0.01 0.01 -0.00 -0.05 -0.07 0.02 -0.00 -0.00 0.00 9 1 -0.13 -0.05 0.08 0.60 0.26 -0.35 0.00 0.00 -0.00 10 1 -0.01 -0.10 -0.02 0.02 0.61 0.11 -0.00 0.00 0.00 11 15 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 46 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.00 0.00 0.00 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 40 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 50 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 52 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 54 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 56 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 57 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 58 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 59 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 60 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 61 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.12 0.01 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.01 63 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.18 -0.28 0.17 64 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.02 65 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.25 -0.39 0.23 66 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.18 0.55 0.07 67 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.38 -0.09 -0.27 68 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 175 176 177 A A A Frequencies -- 3172.0549 3175.8601 3178.6073 Red. masses -- 1.0872 1.0862 1.0882 Frc consts -- 6.4453 6.4549 6.4780 IR Inten -- 7.0393 6.4166 0.8273 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.00 -0.02 -0.00 11 15 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 46 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.03 18 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 19 1 -0.01 -0.00 -0.01 0.30 0.09 0.14 0.73 0.22 0.35 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 21 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 0.10 0.03 0.05 22 1 0.00 -0.00 0.00 -0.06 0.07 -0.06 -0.17 0.21 -0.17 23 1 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.06 -0.16 0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 6 0.00 0.00 0.00 -0.06 -0.01 -0.04 0.02 0.00 0.01 37 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 -0.01 -0.00 39 1 -0.00 -0.00 -0.00 0.65 0.07 0.44 -0.24 -0.02 -0.16 40 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 42 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 43 1 0.00 0.00 0.00 -0.16 -0.39 -0.10 0.08 0.18 0.05 44 1 0.00 0.00 0.00 0.07 0.01 0.05 -0.04 -0.00 -0.03 45 1 0.00 -0.00 0.00 -0.08 0.15 -0.06 0.04 -0.08 0.03 46 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 53 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 57 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 58 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 60 6 -0.03 -0.04 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 0.06 -0.18 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 62 6 0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 63 1 -0.24 -0.38 0.22 -0.00 -0.00 0.00 -0.01 -0.01 0.01 64 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 0.33 0.52 -0.30 0.00 0.01 -0.00 0.00 0.01 -0.00 66 1 -0.14 0.44 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 67 1 -0.12 0.03 0.09 -0.00 0.00 0.00 -0.01 0.00 0.01 68 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 178 179 180 A A A Frequencies -- 3180.0485 3184.3632 3185.6270 Red. masses -- 1.0858 1.0920 1.0850 Frc consts -- 6.4695 6.5240 6.4877 IR Inten -- 1.7545 21.0874 0.2462 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 4 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 46 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.02 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.04 28 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.33 -0.03 0.27 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.05 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.03 0.47 -0.46 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.21 -0.01 0.17 34 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.40 -0.37 0.04 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 6 0.02 -0.05 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 6 -0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -0.19 0.64 0.35 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 52 1 0.03 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 53 6 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 54 1 0.48 -0.04 -0.26 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 1 -0.04 0.13 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.21 -0.25 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 57 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 59 6 0.00 0.00 -0.00 -0.03 -0.05 0.03 0.00 0.00 -0.00 60 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 61 1 -0.00 0.00 -0.00 0.04 -0.13 -0.01 -0.00 0.00 0.00 62 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 0.00 0.00 63 1 -0.00 -0.00 0.00 0.34 0.54 -0.32 -0.01 -0.02 0.01 64 6 0.00 -0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 65 1 -0.00 -0.00 0.00 0.15 0.24 -0.14 -0.00 -0.01 0.00 66 1 0.00 -0.00 -0.00 -0.12 0.36 0.05 0.00 -0.01 -0.00 67 1 -0.00 0.00 0.00 0.38 -0.09 -0.26 -0.01 0.00 0.01 68 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3187.7740 3188.8282 3189.5500 Red. masses -- 1.0865 1.0876 1.0883 Frc consts -- 6.5051 6.5157 6.5230 IR Inten -- 0.1246 2.7745 3.9578 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 46 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 0.21 -0.16 0.04 -0.04 0.03 0.00 -0.00 0.00 18 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.24 -0.07 -0.12 0.08 0.02 0.04 0.00 0.00 0.00 20 6 0.02 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 21 1 0.56 0.16 0.25 -0.11 -0.03 -0.05 -0.00 -0.00 -0.00 22 1 -0.11 0.14 -0.11 0.00 -0.01 0.00 0.00 -0.00 0.00 23 1 -0.20 -0.53 0.07 0.03 0.09 -0.01 0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 38 6 0.00 0.01 0.00 0.01 0.03 0.01 0.00 0.00 0.00 39 1 -0.05 -0.01 -0.03 -0.33 -0.03 -0.23 -0.01 -0.00 -0.00 40 6 -0.01 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 0.00 -0.00 41 1 -0.01 -0.02 -0.00 -0.04 -0.09 -0.03 0.00 0.01 0.00 42 6 0.00 -0.01 0.00 0.02 -0.05 0.02 0.00 -0.00 0.00 43 1 -0.03 -0.08 -0.02 -0.12 -0.29 -0.07 -0.00 -0.01 -0.00 44 1 0.07 0.01 0.05 0.40 0.04 0.30 0.00 0.00 0.00 45 1 -0.06 0.11 -0.05 -0.29 0.53 -0.23 -0.01 0.01 -0.00 46 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 49 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 50 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 0.44 0.24 51 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 52 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.01 0.05 53 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.04 0.00 54 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.01 0.09 55 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.11 -0.40 -0.23 56 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.43 0.52 -0.00 57 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 68 35 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 184 185 186 A A A Frequencies -- 3195.5666 3195.9147 3197.7045 Red. masses -- 1.0887 1.0954 1.0902 Frc consts -- 6.5502 6.5918 6.5681 IR Inten -- 14.0811 37.6772 13.6442 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 15 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 46 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.02 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 16 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 17 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.26 0.32 -0.25 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 -0.02 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.05 0.08 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 21 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.37 0.11 0.17 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.29 -0.36 0.29 23 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.15 0.40 -0.06 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.04 -0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 26 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.45 0.04 -0.36 -0.12 -0.01 0.10 -0.02 -0.00 0.02 29 6 0.03 0.00 -0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 30 1 0.00 0.08 -0.09 -0.00 -0.02 0.02 0.00 0.01 -0.01 31 6 -0.03 0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 32 1 -0.02 -0.18 0.18 0.00 0.05 -0.05 0.00 0.00 -0.00 33 1 -0.38 -0.02 0.32 0.09 0.00 -0.07 0.00 0.00 -0.00 34 1 0.38 -0.34 0.03 -0.10 0.09 -0.01 -0.02 0.02 -0.00 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.00 0.03 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.15 0.04 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.01 0.10 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 54 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 57 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 6 -0.00 0.01 0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 59 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 60 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 61 1 0.03 -0.08 -0.01 0.10 -0.30 -0.04 0.00 -0.00 -0.00 62 6 -0.00 0.01 0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 63 1 -0.04 -0.06 0.03 -0.15 -0.23 0.14 -0.00 -0.00 0.00 64 6 -0.01 0.00 0.01 -0.05 0.01 0.03 -0.00 0.00 0.00 65 1 0.02 0.04 -0.02 0.09 0.14 -0.08 0.00 0.00 -0.00 66 1 0.04 -0.12 -0.01 0.15 -0.48 -0.06 0.00 -0.00 -0.00 67 1 0.14 -0.03 -0.10 0.54 -0.12 -0.37 0.01 -0.00 -0.00 68 35 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 187 188 189 A A A Frequencies -- 3198.4592 3200.2325 3204.5369 Red. masses -- 1.0920 1.0923 1.0924 Frc consts -- 6.5820 6.5914 6.6092 IR Inten -- 16.0150 20.6107 20.8769 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 46 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.07 -0.09 0.07 -0.00 0.00 -0.00 0.02 -0.02 0.02 18 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 -0.08 -0.02 -0.04 0.00 0.00 0.00 0.03 0.01 0.01 22 1 -0.06 0.08 -0.06 -0.00 -0.00 0.00 0.02 -0.03 0.02 23 1 -0.04 -0.12 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.00 0.03 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.03 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.44 0.03 -0.35 29 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.03 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.15 0.15 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.33 -0.31 33 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.46 0.03 -0.39 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.16 -0.15 0.02 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 6 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.24 0.02 0.16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 6 -0.05 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 41 1 -0.06 -0.14 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.23 0.57 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.52 0.05 0.38 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 1 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 47 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 49 6 -0.00 0.00 0.00 -0.05 0.00 0.03 -0.00 0.00 0.00 50 1 -0.00 0.00 0.00 0.08 -0.29 -0.16 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 -0.01 0.05 0.03 0.00 0.00 0.00 52 1 -0.00 0.00 0.00 -0.16 0.01 0.10 0.00 -0.00 -0.00 53 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 54 1 0.00 -0.00 -0.00 0.56 -0.05 -0.30 0.00 -0.00 -0.00 55 1 0.00 -0.00 -0.00 0.16 -0.56 -0.32 0.00 -0.00 -0.00 56 1 0.00 0.00 -0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 57 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 59 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 61 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 65 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 66 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 67 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 68 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 3206.0450 3206.5568 3209.8341 Red. masses -- 1.0928 1.0937 1.0964 Frc consts -- 6.6181 6.6256 6.6557 IR Inten -- 16.7591 18.6531 27.9544 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 15 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 46 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.01 -0.00 0.03 -0.04 0.03 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 17 1 0.06 -0.07 0.05 -0.35 0.44 -0.34 -0.00 0.00 -0.00 18 6 -0.00 0.01 -0.00 0.03 -0.03 0.03 0.00 -0.00 0.00 19 1 0.02 0.00 0.01 -0.13 -0.04 -0.06 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 21 1 0.04 0.01 0.02 -0.26 -0.08 -0.11 0.00 0.00 0.00 22 1 0.05 -0.06 0.05 -0.30 0.37 -0.30 -0.00 0.00 -0.00 23 1 -0.02 -0.05 0.01 0.11 0.29 -0.04 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.02 -0.00 0.01 0.03 0.00 -0.03 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.01 0.01 0.00 0.03 -0.03 -0.00 -0.00 0.00 33 1 -0.02 -0.00 0.02 0.03 0.00 -0.02 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 39 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.00 0.01 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 42 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 43 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 0.06 0.02 44 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.01 -0.04 45 1 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.05 0.09 -0.04 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 49 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 0.02 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.16 -0.09 51 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.02 52 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.23 -0.02 -0.14 53 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.00 54 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.43 -0.04 -0.24 55 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.11 0.38 0.22 56 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.41 0.49 -0.00 57 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 58 6 0.02 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 59 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 -0.28 0.84 0.11 -0.05 0.14 0.02 0.00 -0.01 -0.00 62 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 1 -0.03 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 64 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 65 1 0.16 0.25 -0.14 0.03 0.04 -0.02 -0.00 -0.00 0.00 66 1 0.03 -0.11 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 67 1 0.18 -0.04 -0.12 0.03 -0.01 -0.02 -0.00 0.00 0.00 68 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 193 194 195 A A A Frequencies -- 3210.2227 3212.5114 3213.5819 Red. masses -- 1.0966 1.0965 1.0982 Frc consts -- 6.6586 6.6672 6.6821 IR Inten -- 27.3903 21.7125 23.4896 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 46 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 17 1 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.23 -0.29 0.22 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.02 19 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.03 -0.04 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.05 0.01 21 1 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.47 0.13 0.21 22 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.24 0.29 -0.23 23 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.20 0.52 -0.07 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 -0.27 -0.02 0.21 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.03 -0.00 0.02 0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.01 -0.19 0.20 -0.00 -0.02 0.02 31 6 0.00 -0.00 0.00 -0.04 0.04 -0.00 0.00 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.03 -0.37 0.36 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.32 0.02 -0.27 -0.01 -0.00 0.01 34 1 -0.00 0.00 -0.00 0.44 -0.40 0.04 -0.00 0.00 -0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.12 0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 40 6 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.08 0.19 0.06 0.00 0.00 0.00 0.00 0.01 0.00 42 6 0.03 -0.05 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.17 0.41 0.11 0.00 0.00 0.00 0.01 0.01 0.00 44 1 -0.35 -0.04 -0.26 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 45 1 -0.31 0.58 -0.25 -0.00 0.00 -0.00 -0.01 0.01 -0.01 46 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 49 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 52 1 -0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 53 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 54 1 -0.07 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 55 1 0.02 -0.06 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.06 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 62 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 65 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 66 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 67 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 196 197 198 A A A Frequencies -- 3223.2838 3225.6020 3228.4649 Red. masses -- 1.0942 1.0946 1.0933 Frc consts -- 6.6982 6.7099 6.7138 IR Inten -- 7.4370 5.6229 2.9149 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 15 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 46 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 -0.02 0.03 -0.02 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.06 -0.06 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 0.03 -0.00 -0.02 0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 -0.03 -0.64 0.66 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.04 -0.04 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.26 -0.01 0.22 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.09 0.08 -0.01 -0.00 0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.02 38 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.34 0.86 0.24 42 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.21 0.02 0.16 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.07 0.03 46 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 6 -0.07 0.00 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 51 6 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.80 -0.05 -0.48 -0.00 0.00 0.00 0.00 -0.00 -0.00 53 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.05 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 1 0.07 -0.27 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.00 56 1 -0.07 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 57 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 59 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 62 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 64 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 65 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 67 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 68 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 46 and mass 105.90320 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 1 and mass 1.00783 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 35 and mass 78.91834 Molecular mass: 674.01164 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99984 -0.00567 -0.01669 Y 0.00506 0.99932 -0.03641 Z 0.01688 0.03632 0.99920 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00549 0.00336 0.00306 Rotational constants (GHZ): 0.11430 0.07011 0.06374 Zero-point vibrational energy 1435712.4 (Joules/Mol) 343.14351 (Kcal/Mol) Warning -- explicit consideration of 51 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.58 29.83 32.96 43.97 57.14 (Kelvin) 58.74 62.91 71.18 77.77 86.49 90.47 99.81 111.49 119.92 125.45 142.81 156.10 179.79 208.66 236.60 244.25 261.34 278.68 293.32 316.47 319.48 331.09 355.36 370.32 373.64 377.36 393.48 404.12 419.90 488.28 516.52 577.82 583.57 589.71 593.87 602.75 610.36 650.41 659.68 661.96 690.22 698.15 708.29 717.52 755.91 771.89 905.40 908.02 910.12 911.81 912.39 940.93 962.29 978.62 1015.42 1017.53 1018.28 1022.43 1023.97 1028.21 1033.47 1041.01 1042.86 1073.09 1087.49 1089.62 1095.39 1101.01 1164.98 1221.95 1222.80 1229.90 1234.60 1243.08 1254.76 1305.42 1329.14 1346.43 1347.38 1350.42 1362.84 1387.91 1400.86 1407.25 1416.54 1417.15 1426.74 1435.49 1439.92 1444.26 1448.93 1453.47 1461.78 1467.17 1467.75 1469.27 1469.56 1503.67 1518.12 1518.69 1519.90 1520.90 1535.23 1563.47 1577.70 1597.84 1598.78 1601.93 1607.30 1618.33 1624.22 1625.37 1626.57 1632.25 1700.83 1711.81 1712.42 1712.47 1713.55 1717.89 1735.07 1747.99 1751.44 1754.51 1759.20 1819.33 1873.95 1904.06 1908.95 1910.58 1916.47 1923.75 1925.52 1943.70 1962.15 1965.37 1967.53 1970.06 1986.95 2112.61 2114.74 2123.37 2125.47 2131.02 2131.83 2140.43 2163.51 2176.00 2197.17 2199.02 2201.89 2201.96 2336.57 2338.17 2344.08 2345.29 2348.22 2349.35 2371.23 2371.68 2373.70 2373.96 4374.92 4408.56 4417.36 4437.18 4485.44 4496.52 4553.76 4563.88 4569.35 4573.31 4575.38 4581.59 4583.41 4586.50 4588.01 4589.05 4597.71 4598.21 4600.78 4601.87 4604.42 4610.61 4612.78 4613.52 4618.24 4618.79 4622.09 4623.63 4637.59 4640.92 4645.04 Zero-point correction= 0.546834 (Hartree/Particle) Thermal correction to Energy= 0.582072 Thermal correction to Enthalpy= 0.583016 Thermal correction to Gibbs Free Energy= 0.474866 Sum of electronic and zero-point Energies= -4656.815573 Sum of electronic and thermal Energies= -4656.780335 Sum of electronic and thermal Enthalpies= -4656.779391 Sum of electronic and thermal Free Energies= -4656.887541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 365.255 134.997 227.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.406 Rotational 0.889 2.981 37.685 Vibrational 363.478 129.035 144.530 Vibration 1 0.593 1.987 8.622 Vibration 2 0.593 1.986 6.563 Vibration 3 0.593 1.985 6.365 Vibration 4 0.594 1.984 5.792 Vibration 5 0.594 1.981 5.273 Vibration 6 0.594 1.981 5.218 Vibration 7 0.595 1.980 5.083 Vibration 8 0.595 1.978 4.838 Vibration 9 0.596 1.976 4.663 Vibration 10 0.597 1.973 4.453 Vibration 11 0.597 1.972 4.365 Vibration 12 0.598 1.969 4.171 Vibration 13 0.599 1.964 3.953 Vibration 14 0.600 1.961 3.810 Vibration 15 0.601 1.958 3.722 Vibration 16 0.604 1.950 3.469 Vibration 17 0.606 1.942 3.296 Vibration 18 0.610 1.928 3.022 Vibration 19 0.616 1.908 2.736 Vibration 20 0.623 1.886 2.498 Vibration 21 0.625 1.880 2.438 Vibration 22 0.630 1.865 2.311 Vibration 23 0.635 1.849 2.192 Vibration 24 0.640 1.834 2.098 Vibration 25 0.647 1.811 1.959 Vibration 26 0.648 1.808 1.942 Vibration 27 0.652 1.795 1.878 Vibration 28 0.661 1.768 1.752 Vibration 29 0.667 1.750 1.679 Vibration 30 0.668 1.746 1.664 Vibration 31 0.670 1.742 1.647 Vibration 32 0.676 1.722 1.574 Vibration 33 0.681 1.709 1.528 Vibration 34 0.687 1.689 1.463 Vibration 35 0.719 1.597 1.215 Vibration 36 0.734 1.557 1.126 Vibration 37 0.767 1.467 0.957 Vibration 38 0.771 1.458 0.942 Vibration 39 0.774 1.449 0.927 Vibration 40 0.777 1.443 0.917 Vibration 41 0.782 1.429 0.896 Vibration 42 0.786 1.418 0.878 Vibration 43 0.811 1.356 0.790 Vibration 44 0.817 1.342 0.770 Vibration 45 0.818 1.339 0.766 Vibration 46 0.836 1.295 0.711 Vibration 47 0.841 1.283 0.696 Vibration 48 0.848 1.267 0.678 Vibration 49 0.854 1.253 0.661 Vibration 50 0.880 1.194 0.598 Vibration 51 0.892 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.377539-218 -218.423038 -502.937632 Total V=0 0.126739D+34 33.102912 76.222271 Vib (Bot) 0.142939-234 -234.844849 -540.750249 Vib (Bot) 1 0.281817D+02 1.449967 3.338673 Vib (Bot) 2 0.999122D+01 0.999618 2.301706 Vib (Bot) 3 0.904085D+01 0.956209 2.201754 Vib (Bot) 4 0.677392D+01 0.830840 1.913080 Vib (Bot) 5 0.520993D+01 0.716832 1.650566 Vib (Bot) 6 0.506714D+01 0.704763 1.622777 Vib (Bot) 7 0.473078D+01 0.674933 1.554090 Vib (Bot) 8 0.417871D+01 0.621043 1.430003 Vib (Bot) 9 0.382271D+01 0.582372 1.340961 Vib (Bot) 10 0.343523D+01 0.535956 1.234084 Vib (Bot) 11 0.328293D+01 0.516262 1.188737 Vib (Bot) 12 0.297326D+01 0.473232 1.089658 Vib (Bot) 13 0.265863D+01 0.424658 0.977812 Vib (Bot) 14 0.246949D+01 0.392607 0.904011 Vib (Bot) 15 0.235913D+01 0.372752 0.858294 Vib (Bot) 16 0.206797D+01 0.315545 0.726568 Vib (Bot) 17 0.188835D+01 0.276083 0.635706 Vib (Bot) 18 0.163345D+01 0.213105 0.490693 Vib (Bot) 19 0.140011D+01 0.146163 0.336552 Vib (Bot) 20 0.122766D+01 0.089078 0.205109 Vib (Bot) 21 0.118721D+01 0.074528 0.171607 Vib (Bot) 22 0.110511D+01 0.043406 0.099947 Vib (Bot) 23 0.103190D+01 0.013637 0.031401 Vib (Bot) 24 0.976594D+00 -0.010286 -0.023684 Vib (Bot) 25 0.899306D+00 -0.046093 -0.106132 Vib (Bot) 26 0.890051D+00 -0.050585 -0.116476 Vib (Bot) 27 0.855846D+00 -0.067605 -0.155665 Vib (Bot) 28 0.791333D+00 -0.101641 -0.234036 Vib (Bot) 29 0.755596D+00 -0.121711 -0.280249 Vib (Bot) 30 0.748047D+00 -0.126071 -0.290289 Vib (Bot) 31 0.739730D+00 -0.130927 -0.301470 Vib (Bot) 32 0.705410D+00 -0.151558 -0.348976 Vib (Bot) 33 0.684177D+00 -0.164832 -0.379539 Vib (Bot) 34 0.654593D+00 -0.184028 -0.423741 Vib (Bot) 35 0.547355D+00 -0.261731 -0.602658 Vib (Bot) 36 0.510902D+00 -0.291662 -0.671578 Vib (Bot) 37 0.443291D+00 -0.353311 -0.813528 Vib (Bot) 38 0.437625D+00 -0.358898 -0.826393 Vib (Bot) 39 0.431693D+00 -0.364825 -0.840041 Vib (Bot) 40 0.427743D+00 -0.368817 -0.849232 Vib (Bot) 41 0.419477D+00 -0.377292 -0.868748 Vib (Bot) 42 0.412571D+00 -0.384501 -0.885346 Vib (Bot) 43 0.378710D+00 -0.421693 -0.970984 Vib (Bot) 44 0.371426D+00 -0.430128 -0.990405 Vib (Bot) 45 0.369664D+00 -0.432192 -0.995160 Vib (Bot) 46 0.348711D+00 -0.457534 -1.053511 Vib (Bot) 47 0.343114D+00 -0.464561 -1.069691 Vib (Bot) 48 0.336136D+00 -0.473485 -1.090239 Vib (Bot) 49 0.329944D+00 -0.481560 -1.108833 Vib (Bot) 50 0.305709D+00 -0.514692 -1.185122 Vib (Bot) 51 0.296294D+00 -0.528277 -1.216403 Vib (V=0) 0.479845D+17 16.681101 38.409654 Vib (V=0) 1 0.286861D+02 1.457672 3.356414 Vib (V=0) 2 0.105037D+02 1.021343 2.351729 Vib (V=0) 3 0.955467D+01 0.980216 2.257030 Vib (V=0) 4 0.729235D+01 0.862868 1.986826 Vib (V=0) 5 0.573387D+01 0.758448 1.746390 Vib (V=0) 6 0.559175D+01 0.747548 1.721293 Vib (V=0) 7 0.525713D+01 0.720749 1.659585 Vib (V=0) 8 0.470852D+01 0.672884 1.549374 Vib (V=0) 9 0.435527D+01 0.639016 1.471388 Vib (V=0) 10 0.397143D+01 0.598947 1.379125 Vib (V=0) 11 0.382079D+01 0.582153 1.340457 Vib (V=0) 12 0.351500D+01 0.545926 1.257041 Vib (V=0) 13 0.320524D+01 0.505861 1.164787 Vib (V=0) 14 0.301960D+01 0.479949 1.105124 Vib (V=0) 15 0.291154D+01 0.464122 1.068681 Vib (V=0) 16 0.262756D+01 0.419552 0.966055 Vib (V=0) 17 0.245343D+01 0.389773 0.897486 Vib (V=0) 18 0.220826D+01 0.344050 0.792205 Vib (V=0) 19 0.198671D+01 0.298135 0.686481 Vib (V=0) 20 0.182557D+01 0.261400 0.601895 Vib (V=0) 21 0.178820D+01 0.252417 0.581212 Vib (V=0) 22 0.171296D+01 0.233747 0.538223 Vib (V=0) 23 0.164665D+01 0.216602 0.498745 Vib (V=0) 24 0.159715D+01 0.203345 0.468220 Vib (V=0) 25 0.152896D+01 0.184395 0.424585 Vib (V=0) 26 0.152088D+01 0.182094 0.419288 Vib (V=0) 27 0.149120D+01 0.173535 0.399579 Vib (V=0) 28 0.143606D+01 0.157173 0.361903 Vib (V=0) 29 0.140605D+01 0.148000 0.340784 Vib (V=0) 30 0.139976D+01 0.146055 0.336303 Vib (V=0) 31 0.139286D+01 0.143908 0.331360 Vib (V=0) 32 0.136464D+01 0.135018 0.310891 Vib (V=0) 33 0.134741D+01 0.129499 0.298182 Vib (V=0) 34 0.132371D+01 0.121792 0.280436 Vib (V=0) 35 0.124135D+01 0.093894 0.216198 Vib (V=0) 36 0.121486D+01 0.084525 0.194626 Vib (V=0) 37 0.116821D+01 0.067522 0.155474 Vib (V=0) 38 0.116447D+01 0.066127 0.152263 Vib (V=0) 39 0.116057D+01 0.064673 0.148915 Vib (V=0) 40 0.115800D+01 0.063709 0.146695 Vib (V=0) 41 0.115266D+01 0.061700 0.142069 Vib (V=0) 42 0.114824D+01 0.060033 0.138230 Vib (V=0) 43 0.112723D+01 0.052014 0.119766 Vib (V=0) 44 0.112286D+01 0.050326 0.115881 Vib (V=0) 45 0.112181D+01 0.049921 0.114946 Vib (V=0) 46 0.110959D+01 0.045162 0.103990 Vib (V=0) 47 0.110641D+01 0.043914 0.101116 Vib (V=0) 48 0.110248D+01 0.042372 0.097566 Vib (V=0) 49 0.109905D+01 0.041018 0.094448 Vib (V=0) 50 0.108605D+01 0.035851 0.082550 Vib (V=0) 51 0.108120D+01 0.033905 0.078069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.687789D+09 8.837455 20.348992 Rotational 0.384022D+08 7.584356 17.463625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000005122 -0.000005244 0.000012975 2 6 0.000001455 0.000002139 -0.000005217 3 1 -0.000000979 0.000002400 0.000002667 4 1 0.000002297 -0.000000945 -0.000002563 5 6 0.000002541 0.000002425 0.000000212 6 1 0.000001036 0.000002023 -0.000001360 7 1 0.000000802 0.000002993 -0.000003144 8 6 -0.000005319 -0.000001805 0.000001403 9 1 -0.000001041 0.000003161 -0.000003975 10 1 -0.000000295 0.000002181 -0.000000659 11 15 -0.000003651 0.000003334 0.000003727 12 46 0.000005749 -0.000002353 -0.000014381 13 6 -0.000006190 -0.000004650 -0.000001341 14 6 0.000008515 -0.000000150 0.000007361 15 6 -0.000002666 0.000004825 -0.000003165 16 6 -0.000000656 0.000006682 -0.000000145 17 1 -0.000000668 0.000000601 0.000000340 18 6 0.000002494 -0.000003273 0.000003886 19 1 -0.000001075 0.000000950 0.000001767 20 6 -0.000009717 -0.000003533 0.000000898 21 1 -0.000002233 -0.000001960 0.000002430 22 1 -0.000003292 0.000000832 0.000002815 23 1 -0.000001501 0.000000540 0.000003787 24 6 0.000000071 0.000006878 -0.000004705 25 6 0.000001349 -0.000004407 0.000000248 26 6 0.000000881 -0.000004935 -0.000003626 27 6 0.000003047 0.000000027 -0.000001937 28 1 0.000003893 -0.000000494 -0.000002597 29 6 0.000001944 -0.000002780 0.000001868 30 1 0.000000100 -0.000001959 0.000002916 31 6 0.000000807 -0.000002828 -0.000000303 32 1 0.000002406 -0.000002116 -0.000002066 33 1 0.000000946 -0.000004216 0.000000543 34 1 0.000002585 -0.000003119 -0.000001279 35 6 0.000011557 0.000000167 0.000002024 36 6 -0.000005652 0.000010789 -0.000002205 37 6 -0.000007957 -0.000000402 -0.000005370 38 6 -0.000006479 -0.000003047 0.000001243 39 1 -0.000001722 0.000000308 -0.000000217 40 6 -0.000001675 0.000009785 -0.000002059 41 1 0.000000966 -0.000000796 0.000002822 42 6 0.000003711 0.000001983 0.000005581 43 1 -0.000001726 0.000003707 0.000002100 44 1 -0.000001652 0.000002342 0.000000541 45 1 -0.000003664 0.000002898 0.000001656 46 6 0.000010026 0.000002797 -0.000014391 47 6 -0.000007961 0.000004994 0.000001252 48 6 -0.000000729 -0.000002304 0.000005554 49 6 0.000003781 -0.000001534 0.000003674 50 1 0.000000181 0.000003799 -0.000000765 51 6 -0.000003372 0.000003216 -0.000002660 52 1 0.000003022 -0.000000462 0.000000818 53 6 0.000005939 0.000001331 -0.000007835 54 1 0.000001445 0.000003944 -0.000004046 55 1 0.000002416 -0.000000181 -0.000002420 56 1 0.000002168 0.000001576 -0.000003840 57 6 0.000004018 -0.000008414 0.000012244 58 6 -0.000006895 0.000006331 -0.000001088 59 6 -0.000006865 -0.000002289 0.000006032 60 6 0.000004268 -0.000005925 -0.000003064 61 1 0.000000182 -0.000003931 0.000003341 62 6 0.000000677 -0.000002424 -0.000003348 63 1 0.000000461 -0.000001697 -0.000003199 64 6 0.000000832 -0.000006633 0.000005294 65 1 -0.000000286 -0.000003958 0.000003332 66 1 0.000001734 -0.000004639 0.000000470 67 1 0.000000882 -0.000004801 0.000001196 68 35 -0.000000143 0.000002245 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014391 RMS 0.000004100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009107 RMS 0.000001796 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00003 0.00046 0.00071 0.00142 0.00242 Eigenvalues --- 0.00451 0.00586 0.00841 0.00874 0.00994 Eigenvalues --- 0.01230 0.01306 0.01351 0.01367 0.01371 Eigenvalues --- 0.01593 0.01670 0.01686 0.01696 0.01709 Eigenvalues --- 0.01722 0.01740 0.01742 0.01754 0.01757 Eigenvalues --- 0.01772 0.02022 0.02053 0.02106 0.02166 Eigenvalues --- 0.02204 0.02278 0.02308 0.02347 0.02388 Eigenvalues --- 0.02404 0.02435 0.02439 0.02490 0.02503 Eigenvalues --- 0.02513 0.02584 0.02595 0.02623 0.02664 Eigenvalues --- 0.02681 0.02688 0.02714 0.02743 0.02750 Eigenvalues --- 0.02779 0.02799 0.02801 0.02805 0.02808 Eigenvalues --- 0.02829 0.02844 0.02886 0.03389 0.03505 Eigenvalues --- 0.03673 0.03850 0.04200 0.04448 0.05151 Eigenvalues --- 0.05274 0.05712 0.06361 0.06536 0.06956 Eigenvalues --- 0.07292 0.07638 0.07788 0.07982 0.09004 Eigenvalues --- 0.09928 0.10346 0.10792 0.10842 0.10958 Eigenvalues --- 0.10963 0.10972 0.10978 0.11325 0.11346 Eigenvalues --- 0.11622 0.11644 0.11719 0.11781 0.11854 Eigenvalues --- 0.12071 0.12135 0.12145 0.12169 0.12259 Eigenvalues --- 0.12313 0.12400 0.12410 0.12455 0.12544 Eigenvalues --- 0.12675 0.12949 0.12976 0.13057 0.13083 Eigenvalues --- 0.13341 0.14242 0.15160 0.16687 0.17021 Eigenvalues --- 0.17156 0.17259 0.17366 0.17461 0.17989 Eigenvalues --- 0.18830 0.19079 0.19117 0.19179 0.19241 Eigenvalues --- 0.19260 0.19333 0.19365 0.19411 0.19437 Eigenvalues --- 0.19456 0.19518 0.19886 0.21007 0.21386 Eigenvalues --- 0.23392 0.23570 0.25098 0.25224 0.26434 Eigenvalues --- 0.27186 0.28479 0.28778 0.29011 0.29256 Eigenvalues --- 0.29294 0.32870 0.33470 0.33699 0.33923 Eigenvalues --- 0.34098 0.34194 0.34365 0.35428 0.35632 Eigenvalues --- 0.35654 0.35751 0.35774 0.35788 0.35965 Eigenvalues --- 0.35977 0.35995 0.36013 0.36030 0.36043 Eigenvalues --- 0.36076 0.36091 0.36113 0.36268 0.36270 Eigenvalues --- 0.36273 0.36308 0.36372 0.36413 0.36511 Eigenvalues --- 0.36745 0.36842 0.37374 0.41012 0.41336 Eigenvalues --- 0.41663 0.41762 0.41818 0.41964 0.42015 Eigenvalues --- 0.42058 0.42233 0.42267 0.46643 0.46741 Eigenvalues --- 0.47002 0.47083 0.47141 0.47212 0.47266 Eigenvalues --- 0.47326 0.47384 0.47412 0.51254 0.51794 Eigenvalues --- 0.51802 0.51856 0.51890 Angle between quadratic step and forces= 87.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00130000 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52749 -0.00000 0.00000 0.00000 0.00000 3.52749 R2 4.31068 0.00000 0.00000 0.00003 0.00003 4.31070 R3 3.45470 -0.00000 0.00000 -0.00002 -0.00002 3.45468 R4 3.44988 0.00001 0.00000 0.00003 0.00003 3.44991 R5 2.06848 0.00000 0.00000 0.00001 0.00001 2.06849 R6 2.06719 -0.00000 0.00000 -0.00000 -0.00000 2.06719 R7 2.90436 0.00000 0.00000 -0.00000 -0.00000 2.90436 R8 2.07131 0.00000 0.00000 0.00000 0.00000 2.07131 R9 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 R10 2.90327 0.00001 0.00000 0.00002 0.00002 2.90329 R11 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R12 2.06769 0.00000 0.00000 -0.00001 -0.00001 2.06769 R13 3.52709 -0.00000 0.00000 0.00004 0.00004 3.52713 R14 4.50071 0.00000 0.00000 0.00005 0.00005 4.50076 R15 3.45030 -0.00000 0.00000 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0.00001 0.00001 -3.13425 D131 3.12138 0.00000 0.00000 -0.00000 -0.00000 3.12138 D132 -0.01170 0.00000 0.00000 -0.00000 -0.00000 -0.01170 D133 -3.04091 -0.00000 0.00000 0.00013 0.00013 -3.04079 D134 0.07975 -0.00000 0.00000 0.00006 0.00006 0.07981 D135 -0.02611 0.00000 0.00000 0.00003 0.00003 -0.02608 D136 3.09455 -0.00000 0.00000 -0.00003 -0.00003 3.09452 D137 3.03769 0.00000 0.00000 -0.00009 -0.00009 3.03761 D138 -0.08865 0.00000 0.00000 -0.00006 -0.00006 -0.08871 D139 0.02580 -0.00000 0.00000 -0.00001 -0.00001 0.02579 D140 -3.10055 -0.00000 0.00000 0.00002 0.00002 -3.10052 D141 0.00989 -0.00000 0.00000 -0.00003 -0.00003 0.00985 D142 -3.13725 -0.00000 0.00000 -0.00001 -0.00001 -3.13726 D143 -3.11100 0.00000 0.00000 0.00003 0.00003 -3.11097 D144 0.02505 0.00000 0.00000 0.00005 0.00005 0.02510 D145 -0.00942 -0.00000 0.00000 -0.00001 -0.00001 -0.00943 D146 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D147 3.11688 -0.00000 0.00000 -0.00004 -0.00004 3.11684 D148 -0.01467 0.00000 0.00000 -0.00003 -0.00003 -0.01471 D149 0.00680 -0.00000 0.00000 0.00001 0.00001 0.00681 D150 3.13811 0.00000 0.00000 0.00003 0.00003 3.13814 D151 -3.12923 -0.00000 0.00000 -0.00001 -0.00001 -3.12924 D152 0.00208 0.00000 0.00000 0.00001 0.00001 0.00209 D153 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00703 D154 -3.13835 0.00000 0.00000 -0.00000 -0.00000 -3.13835 D155 3.12445 0.00000 0.00000 0.00000 0.00000 3.12446 D156 -0.00685 -0.00000 0.00000 -0.00001 -0.00001 -0.00686 D157 3.10724 0.00000 0.00000 -0.00004 -0.00004 3.10721 D158 -0.05376 0.00000 0.00000 -0.00002 -0.00002 -0.05378 D159 -0.00433 0.00000 0.00000 0.00002 0.00002 -0.00431 D160 3.11786 0.00000 0.00000 0.00004 0.00004 3.11789 D161 -3.10066 -0.00000 0.00000 0.00003 0.00003 -3.10063 D162 0.07963 -0.00000 0.00000 0.00004 0.00004 0.07967 D163 0.01136 -0.00000 0.00000 -0.00003 -0.00003 0.01134 D164 -3.09153 -0.00000 0.00000 -0.00002 -0.00002 -3.09155 D165 -0.00487 0.00000 0.00000 0.00001 0.00001 -0.00486 D166 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D167 -3.12712 -0.00000 0.00000 -0.00001 -0.00001 -3.12713 D168 0.01098 -0.00000 0.00000 -0.00002 -0.00002 0.01095 D169 -0.00924 0.00000 0.00000 0.00001 0.00001 -0.00924 D170 -3.13791 0.00000 0.00000 0.00002 0.00002 -3.13790 D171 3.09318 0.00000 0.00000 -0.00000 -0.00000 3.09318 D172 -0.03549 0.00000 0.00000 0.00001 0.00001 -0.03548 D173 0.00706 -0.00000 0.00000 -0.00003 -0.00003 0.00703 D174 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D175 -3.13103 -0.00000 0.00000 -0.00002 -0.00002 -3.13105 D176 0.00350 -0.00000 0.00000 -0.00001 -0.00001 0.00348 D177 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D178 -3.13452 0.00000 0.00000 0.00002 0.00002 -3.13451 D179 3.12859 0.00000 0.00000 0.00001 0.00001 3.12860 D180 -0.00593 0.00000 0.00000 0.00001 0.00001 -0.00592 D181 -3.10965 -0.00000 0.00000 -0.00005 -0.00005 -3.10970 D182 0.01692 -0.00000 0.00000 -0.00007 -0.00007 0.01685 D183 0.01943 0.00000 0.00000 0.00005 0.00005 0.01948 D184 -3.13719 0.00000 0.00000 0.00004 0.00004 -3.13715 D185 3.11691 0.00000 0.00000 0.00003 0.00003 3.11694 D186 -0.01150 0.00000 0.00000 -0.00003 -0.00003 -0.01153 D187 -0.01277 -0.00000 0.00000 -0.00007 -0.00007 -0.01283 D188 -3.14117 -0.00000 0.00000 -0.00013 -0.00013 -3.14131 D189 -0.00859 -0.00000 0.00000 -0.00000 -0.00000 -0.00859 D190 3.13376 -0.00000 0.00000 -0.00002 -0.00002 3.13374 D191 -3.13532 0.00000 0.00000 0.00001 0.00001 -3.13531 D192 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D193 -0.00483 -0.00000 0.00000 0.00003 0.00003 -0.00480 D194 -3.13780 -0.00000 0.00000 0.00001 0.00001 -3.13779 D195 3.12367 0.00000 0.00000 0.00009 0.00009 3.12376 D196 -0.00930 0.00000 0.00000 0.00007 0.00007 -0.00922 D197 -0.00919 -0.00000 0.00000 -0.00004 -0.00004 -0.00923 D198 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13963 D199 3.13165 -0.00000 0.00000 -0.00002 -0.00002 3.13163 D200 -0.00271 0.00000 0.00000 0.00001 0.00001 -0.00270 D201 0.01583 0.00000 0.00000 0.00003 0.00003 0.01586 D202 -3.13299 0.00000 0.00000 -0.00001 -0.00001 -3.13300 D203 -3.13442 0.00000 0.00000 0.00005 0.00005 -3.13437 D204 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006085 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-1.476834D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8667 -DE/DX = 0.0 ! ! R2 R(1,12) 2.2811 -DE/DX = 0.0 ! ! R3 R(1,13) 1.8281 -DE/DX = 0.0 ! ! R4 R(1,24) 1.8256 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0946 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5369 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R10 R(5,8) 1.5364 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0931 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0942 -DE/DX = 0.0 ! ! R13 R(8,11) 1.8665 -DE/DX = 0.0 ! ! R14 R(11,12) 2.3817 -DE/DX = 0.0 ! ! R15 R(11,35) 1.8258 -DE/DX = 0.0 ! ! R16 R(11,46) 1.828 -DE/DX = 0.0 ! ! R17 R(12,57) 2.0433 -DE/DX = 0.0 ! ! R18 R(12,68) 2.5124 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4008 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4029 -DE/DX = 0.0 ! ! R21 R(14,16) 1.3949 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0852 -DE/DX = 0.0 ! ! R23 R(15,18) 1.3941 -DE/DX = 0.0 ! ! R24 R(15,19) 1.087 -DE/DX = 0.0 ! ! R25 R(16,20) 1.3961 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0858 -DE/DX = 0.0 ! ! R27 R(18,20) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,22) 1.0857 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0858 -DE/DX = 0.0 ! ! R30 R(24,25) 1.4023 -DE/DX = 0.0 ! ! R31 R(24,26) 1.4033 -DE/DX = 0.0 ! ! R32 R(25,27) 1.3947 -DE/DX = 0.0 ! ! R33 R(25,28) 1.0852 -DE/DX = 0.0 ! ! R34 R(26,29) 1.3929 -DE/DX = 0.0 ! ! R35 R(26,30) 1.0836 -DE/DX = 0.0 ! ! R36 R(27,31) 1.3952 -DE/DX = 0.0 ! ! R37 R(27,32) 1.0858 -DE/DX = 0.0 ! ! R38 R(29,31) 1.3957 -DE/DX = 0.0 ! ! R39 R(29,33) 1.0853 -DE/DX = 0.0 ! ! R40 R(31,34) 1.0858 -DE/DX = 0.0 ! ! R41 R(35,36) 1.4033 -DE/DX = 0.0 ! ! R42 R(35,37) 1.4002 -DE/DX = 0.0 ! ! R43 R(36,38) 1.3932 -DE/DX = 0.0 ! ! R44 R(36,39) 1.0866 -DE/DX = 0.0 ! ! R45 R(37,40) 1.3948 -DE/DX = 0.0 ! ! R46 R(37,41) 1.0834 -DE/DX = 0.0 ! ! R47 R(38,42) 1.3964 -DE/DX = 0.0 ! ! R48 R(38,43) 1.086 -DE/DX = 0.0 ! ! R49 R(40,42) 1.3949 -DE/DX = 0.0 ! ! R50 R(40,44) 1.0857 -DE/DX = 0.0 ! ! R51 R(42,45) 1.0858 -DE/DX = 0.0 ! ! R52 R(46,47) 1.404 -DE/DX = 0.0 ! ! R53 R(46,48) 1.4001 -DE/DX = 0.0 ! ! R54 R(47,49) 1.3928 -DE/DX = 0.0 ! ! R55 R(47,50) 1.0864 -DE/DX = 0.0 ! ! R56 R(48,51) 1.3959 -DE/DX = 0.0 ! ! R57 R(48,52) 1.0838 -DE/DX = 0.0 ! ! R58 R(49,53) 1.3976 -DE/DX = 0.0 ! ! R59 R(49,54) 1.0859 -DE/DX = 0.0 ! ! R60 R(51,53) 1.3945 -DE/DX = 0.0 ! ! R61 R(51,55) 1.0856 -DE/DX = 0.0 ! ! R62 R(53,56) 1.086 -DE/DX = 0.0 ! ! R63 R(57,58) 1.3981 -DE/DX = 0.0 ! ! R64 R(57,59) 1.3995 -DE/DX = 0.0 ! ! R65 R(58,60) 1.3993 -DE/DX = 0.0 ! ! R66 R(58,61) 1.0848 -DE/DX = 0.0 ! ! R67 R(59,62) 1.3964 -DE/DX = 0.0 ! ! R68 R(59,63) 1.0864 -DE/DX = 0.0 ! ! R69 R(60,64) 1.3958 -DE/DX = 0.0 ! ! R70 R(60,65) 1.0873 -DE/DX = 0.0 ! ! R71 R(62,64) 1.3963 -DE/DX = 0.0 ! ! R72 R(62,66) 1.0871 -DE/DX = 0.0 ! ! R73 R(64,67) 1.0864 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.671 -DE/DX = 0.0 ! ! A2 A(2,1,13) 101.1314 -DE/DX = 0.0 ! ! A3 A(2,1,24) 103.7174 -DE/DX = 0.0 ! ! A4 A(12,1,13) 110.3492 -DE/DX = 0.0 ! ! A5 A(12,1,24) 117.294 -DE/DX = 0.0 ! ! A6 A(13,1,24) 105.9907 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.894 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.1481 -DE/DX = 0.0 ! ! A9 A(1,2,5) 116.271 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.4907 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.4406 -DE/DX = 0.0 ! ! A12 A(4,2,5) 111.0529 -DE/DX = 0.0 ! ! A13 A(2,5,6) 108.1045 -DE/DX = 0.0 ! ! A14 A(2,5,7) 110.8167 -DE/DX = 0.0 ! ! A15 A(2,5,8) 112.9865 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.2507 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.3972 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.0114 -DE/DX = 0.0 ! ! A19 A(5,8,9) 110.3848 -DE/DX = 0.0 ! ! A20 A(5,8,10) 109.7766 -DE/DX = 0.0 ! ! A21 A(5,8,11) 113.0327 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9454 -DE/DX = 0.0 ! ! A23 A(9,8,11) 107.8072 -DE/DX = 0.0 ! ! A24 A(10,8,11) 108.6867 -DE/DX = 0.0 ! ! A25 A(8,11,12) 117.1446 -DE/DX = 0.0 ! ! A26 A(8,11,35) 103.6203 -DE/DX = 0.0 ! ! A27 A(8,11,46) 101.9621 -DE/DX = 0.0 ! ! A28 A(12,11,35) 111.1061 -DE/DX = 0.0 ! ! A29 A(12,11,46) 115.6102 -DE/DX = 0.0 ! ! A30 A(35,11,46) 106.0767 -DE/DX = 0.0 ! ! A31 A(1,12,11) 96.7991 -DE/DX = 0.0 ! ! A32 A(1,12,57) 85.5434 -DE/DX = 0.0 ! ! A33 A(1,12,68) 171.7699 -DE/DX = 0.0 ! ! A34 A(11,12,57) 177.5873 -DE/DX = 0.0 ! ! A35 A(11,12,68) 88.6629 -DE/DX = 0.0 ! ! A36 A(57,12,68) 89.0707 -DE/DX = 0.0 ! ! A37 A(1,13,14) 122.3057 -DE/DX = 0.0 ! ! A38 A(1,13,15) 118.0448 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.5162 -DE/DX = 0.0 ! ! A40 A(13,14,16) 120.0943 -DE/DX = 0.0 ! ! A41 A(13,14,17) 119.9556 -DE/DX = 0.0 ! ! A42 A(16,14,17) 119.9437 -DE/DX = 0.0 ! ! A43 A(13,15,18) 120.2143 -DE/DX = 0.0 ! ! A44 A(13,15,19) 119.4231 -DE/DX = 0.0 ! ! A45 A(18,15,19) 120.3532 -DE/DX = 0.0 ! ! A46 A(14,16,20) 120.1673 -DE/DX = 0.0 ! ! A47 A(14,16,21) 119.7403 -DE/DX = 0.0 ! ! A48 A(20,16,21) 120.0924 -DE/DX = 0.0 ! ! A49 A(15,18,20) 120.0331 -DE/DX = 0.0 ! ! A50 A(15,18,22) 119.6915 -DE/DX = 0.0 ! ! A51 A(20,18,22) 120.2698 -DE/DX = 0.0 ! ! A52 A(16,20,18) 119.9728 -DE/DX = 0.0 ! ! A53 A(16,20,23) 119.9865 -DE/DX = 0.0 ! ! A54 A(18,20,23) 120.0398 -DE/DX = 0.0 ! ! A55 A(1,24,25) 120.3684 -DE/DX = 0.0 ! ! A56 A(1,24,26) 120.2157 -DE/DX = 0.0 ! ! A57 A(25,24,26) 119.2106 -DE/DX = 0.0 ! ! A58 A(24,25,27) 120.4215 -DE/DX = 0.0 ! ! A59 A(24,25,28) 120.5219 -DE/DX = 0.0 ! ! A60 A(27,25,28) 119.0539 -DE/DX = 0.0 ! ! A61 A(24,26,29) 120.1229 -DE/DX = 0.0 ! ! A62 A(24,26,30) 120.1828 -DE/DX = 0.0 ! ! A63 A(29,26,30) 119.6843 -DE/DX = 0.0 ! ! A64 A(25,27,31) 120.0549 -DE/DX = 0.0 ! ! A65 A(25,27,32) 119.6973 -DE/DX = 0.0 ! ! A66 A(31,27,32) 120.2479 -DE/DX = 0.0 ! ! A67 A(26,29,31) 120.4 -DE/DX = 0.0 ! ! A68 A(26,29,33) 119.2684 -DE/DX = 0.0 ! ! A69 A(31,29,33) 120.3227 -DE/DX = 0.0 ! ! A70 A(27,31,29) 119.7801 -DE/DX = 0.0 ! ! A71 A(27,31,34) 120.0635 -DE/DX = 0.0 ! ! A72 A(29,31,34) 120.1547 -DE/DX = 0.0 ! ! A73 A(11,35,36) 119.0683 -DE/DX = 0.0 ! ! A74 A(11,35,37) 121.2771 -DE/DX = 0.0 ! ! A75 A(36,35,37) 119.2427 -DE/DX = 0.0 ! ! A76 A(35,36,38) 120.4676 -DE/DX = 0.0 ! ! A77 A(35,36,39) 120.304 -DE/DX = 0.0 ! ! A78 A(38,36,39) 119.2176 -DE/DX = 0.0 ! ! A79 A(35,37,40) 120.1081 -DE/DX = 0.0 ! ! A80 A(35,37,41) 119.7996 -DE/DX = 0.0 ! ! A81 A(40,37,41) 120.0866 -DE/DX = 0.0 ! ! A82 A(36,38,42) 119.9979 -DE/DX = 0.0 ! ! A83 A(36,38,43) 119.7835 -DE/DX = 0.0 ! ! A84 A(42,38,43) 120.2178 -DE/DX = 0.0 ! ! A85 A(37,40,42) 120.3912 -DE/DX = 0.0 ! ! A86 A(37,40,44) 119.522 -DE/DX = 0.0 ! ! A87 A(42,40,44) 120.0843 -DE/DX = 0.0 ! ! A88 A(38,42,40) 119.7745 -DE/DX = 0.0 ! ! A89 A(38,42,45) 120.0756 -DE/DX = 0.0 ! ! A90 A(40,42,45) 120.1473 -DE/DX = 0.0 ! ! A91 A(11,46,47) 120.9923 -DE/DX = 0.0 ! ! A92 A(11,46,48) 119.5097 -DE/DX = 0.0 ! ! A93 A(47,46,48) 119.4758 -DE/DX = 0.0 ! ! A94 A(46,47,49) 120.3168 -DE/DX = 0.0 ! ! A95 A(46,47,50) 120.0192 -DE/DX = 0.0 ! ! A96 A(49,47,50) 119.6548 -DE/DX = 0.0 ! ! A97 A(46,48,51) 120.0529 -DE/DX = 0.0 ! ! A98 A(46,48,52) 119.3497 -DE/DX = 0.0 ! ! A99 A(51,48,52) 120.5598 -DE/DX = 0.0 ! ! A100 A(47,49,53) 119.9269 -DE/DX = 0.0 ! ! A101 A(47,49,54) 119.8943 -DE/DX = 0.0 ! ! A102 A(53,49,54) 120.1784 -DE/DX = 0.0 ! ! A103 A(48,51,53) 120.2094 -DE/DX = 0.0 ! ! A104 A(48,51,55) 119.5954 -DE/DX = 0.0 ! ! A105 A(53,51,55) 120.191 -DE/DX = 0.0 ! ! A106 A(49,53,51) 120.0145 -DE/DX = 0.0 ! ! A107 A(49,53,56) 119.9092 -DE/DX = 0.0 ! ! A108 A(51,53,56) 120.0751 -DE/DX = 0.0 ! ! A109 A(12,57,58) 122.949 -DE/DX = 0.0 ! ! A110 A(12,57,59) 118.2186 -DE/DX = 0.0 ! ! A111 A(58,57,59) 118.8288 -DE/DX = 0.0 ! ! A112 A(57,58,60) 120.5592 -DE/DX = 0.0 ! ! A113 A(57,58,61) 120.296 -DE/DX = 0.0 ! ! A114 A(60,58,61) 119.1393 -DE/DX = 0.0 ! ! A115 A(57,59,62) 120.7143 -DE/DX = 0.0 ! ! A116 A(57,59,63) 119.9991 -DE/DX = 0.0 ! ! A117 A(62,59,63) 119.2825 -DE/DX = 0.0 ! ! A118 A(58,60,64) 120.2611 -DE/DX = 0.0 ! ! A119 A(58,60,65) 119.6575 -DE/DX = 0.0 ! ! A120 A(64,60,65) 120.0814 -DE/DX = 0.0 ! ! A121 A(59,62,64) 120.1978 -DE/DX = 0.0 ! ! A122 A(59,62,66) 119.719 -DE/DX = 0.0 ! ! A123 A(64,62,66) 120.0814 -DE/DX = 0.0 ! ! A124 A(60,64,62) 119.4268 -DE/DX = 0.0 ! ! A125 A(60,64,67) 120.2815 -DE/DX = 0.0 ! ! A126 A(62,64,67) 120.2904 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 93.4097 -DE/DX = 0.0 ! ! D2 D(12,1,2,4) -153.2162 -DE/DX = 0.0 ! ! D3 D(12,1,2,5) -28.3577 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -26.2893 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 87.0848 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -148.0567 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -135.9857 -DE/DX = 0.0 ! ! D8 D(24,1,2,4) -22.6115 -DE/DX = 0.0 ! ! D9 D(24,1,2,5) 102.2469 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) -8.157 -DE/DX = 0.0 ! ! D11 D(2,1,12,57) 171.2622 -DE/DX = 0.0 ! ! D12 D(2,1,12,68) -139.4684 -DE/DX = 0.0 ! ! D13 D(13,1,12,11) 106.4713 -DE/DX = 0.0 ! ! D14 D(13,1,12,57) -74.1094 -DE/DX = 0.0 ! ! D15 D(13,1,12,68) -24.84 -DE/DX = 0.0 ! ! D16 D(24,1,12,11) -132.0616 -DE/DX = 0.0 ! ! D17 D(24,1,12,57) 47.3576 -DE/DX = 0.0 ! ! D18 D(24,1,12,68) 96.6271 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -76.9041 -DE/DX = 0.0 ! ! D20 D(2,1,13,15) 98.8757 -DE/DX = 0.0 ! ! D21 D(12,1,13,14) 158.9778 -DE/DX = 0.0 ! ! D22 D(12,1,13,15) -25.2424 -DE/DX = 0.0 ! ! D23 D(24,1,13,14) 31.0222 -DE/DX = 0.0 ! ! D24 D(24,1,13,15) -153.198 -DE/DX = 0.0 ! ! D25 D(2,1,24,25) -33.8916 -DE/DX = 0.0 ! ! D26 D(2,1,24,26) 151.3556 -DE/DX = 0.0 ! ! D27 D(12,1,24,25) 96.3406 -DE/DX = 0.0 ! ! D28 D(12,1,24,26) -78.4122 -DE/DX = 0.0 ! ! D29 D(13,1,24,25) -139.9536 -DE/DX = 0.0 ! ! D30 D(13,1,24,26) 45.2936 -DE/DX = 0.0 ! ! D31 D(1,2,5,6) -160.6704 -DE/DX = 0.0 ! ! D32 D(1,2,5,7) -44.6126 -DE/DX = 0.0 ! ! D33 D(1,2,5,8) 79.3715 -DE/DX = 0.0 ! ! D34 D(3,2,5,6) 79.4561 -DE/DX = 0.0 ! ! D35 D(3,2,5,7) -164.4861 -DE/DX = 0.0 ! ! D36 D(3,2,5,8) -40.502 -DE/DX = 0.0 ! ! D37 D(4,2,5,6) -37.8286 -DE/DX = 0.0 ! ! D38 D(4,2,5,7) 78.2292 -DE/DX = 0.0 ! ! D39 D(4,2,5,8) -157.7867 -DE/DX = 0.0 ! ! D40 D(2,5,8,9) 161.5111 -DE/DX = 0.0 ! ! D41 D(2,5,8,10) 43.8635 -DE/DX = 0.0 ! ! D42 D(2,5,8,11) -77.6591 -DE/DX = 0.0 ! ! D43 D(6,5,8,9) 41.7211 -DE/DX = 0.0 ! ! D44 D(6,5,8,10) -75.9265 -DE/DX = 0.0 ! ! D45 D(6,5,8,11) 162.5508 -DE/DX = 0.0 ! ! D46 D(7,5,8,9) -74.0639 -DE/DX = 0.0 ! ! D47 D(7,5,8,10) 168.2885 -DE/DX = 0.0 ! ! D48 D(7,5,8,11) 46.7658 -DE/DX = 0.0 ! ! D49 D(5,8,11,12) 28.5961 -DE/DX = 0.0 ! ! D50 D(5,8,11,35) 151.3209 -DE/DX = 0.0 ! ! D51 D(5,8,11,46) -98.6439 -DE/DX = 0.0 ! ! D52 D(9,8,11,12) 150.879 -DE/DX = 0.0 ! ! D53 D(9,8,11,35) -86.3961 -DE/DX = 0.0 ! ! D54 D(9,8,11,46) 23.6391 -DE/DX = 0.0 ! ! D55 D(10,8,11,12) -93.5391 -DE/DX = 0.0 ! ! D56 D(10,8,11,35) 29.1857 -DE/DX = 0.0 ! ! D57 D(10,8,11,46) 139.2209 -DE/DX = 0.0 ! ! D58 D(8,11,12,1) 7.8608 -DE/DX = 0.0 ! ! D59 D(8,11,12,57) -158.2496 -DE/DX = 0.0 ! ! D60 D(8,11,12,68) -178.3135 -DE/DX = 0.0 ! ! D61 D(35,11,12,1) -110.9268 -DE/DX = 0.0 ! ! D62 D(35,11,12,57) 82.9628 -DE/DX = 0.0 ! ! D63 D(35,11,12,68) 62.8989 -DE/DX = 0.0 ! ! D64 D(46,11,12,1) 128.1295 -DE/DX = 0.0 ! ! D65 D(46,11,12,57) -37.9809 -DE/DX = 0.0 ! ! D66 D(46,11,12,68) -58.0448 -DE/DX = 0.0 ! ! D67 D(8,11,35,36) -53.1262 -DE/DX = 0.0 ! ! D68 D(8,11,35,37) 134.2967 -DE/DX = 0.0 ! ! D69 D(12,11,35,36) 73.5092 -DE/DX = 0.0 ! ! D70 D(12,11,35,37) -99.0679 -DE/DX = 0.0 ! ! D71 D(46,11,35,36) -160.0903 -DE/DX = 0.0 ! ! D72 D(46,11,35,37) 27.3326 -DE/DX = 0.0 ! ! D73 D(8,11,46,47) -56.1736 -DE/DX = 0.0 ! ! D74 D(8,11,46,48) 122.1025 -DE/DX = 0.0 ! ! D75 D(12,11,46,47) 175.603 -DE/DX = 0.0 ! ! D76 D(12,11,46,48) -6.1209 -DE/DX = 0.0 ! ! D77 D(35,11,46,47) 51.9802 -DE/DX = 0.0 ! ! D78 D(35,11,46,48) -129.7436 -DE/DX = 0.0 ! ! D79 D(1,12,57,58) 81.9545 -DE/DX = 0.0 ! ! D80 D(1,12,57,59) -97.3385 -DE/DX = 0.0 ! ! D81 D(11,12,57,58) -111.8781 -DE/DX = 0.0 ! ! D82 D(11,12,57,59) 68.8289 -DE/DX = 0.0 ! ! D83 D(68,12,57,58) -91.8171 -DE/DX = 0.0 ! ! D84 D(68,12,57,59) 88.8899 -DE/DX = 0.0 ! ! D85 D(1,13,14,16) 176.0033 -DE/DX = 0.0 ! ! D86 D(1,13,14,17) -4.9161 -DE/DX = 0.0 ! ! D87 D(15,13,14,16) 0.2836 -DE/DX = 0.0 ! ! D88 D(15,13,14,17) 179.3642 -DE/DX = 0.0 ! ! D89 D(1,13,15,18) -175.7841 -DE/DX = 0.0 ! ! D90 D(1,13,15,19) 5.324 -DE/DX = 0.0 ! ! D91 D(14,13,15,18) 0.1172 -DE/DX = 0.0 ! ! D92 D(14,13,15,19) -178.7747 -DE/DX = 0.0 ! ! D93 D(13,14,16,20) -0.4074 -DE/DX = 0.0 ! ! D94 D(13,14,16,21) 179.4773 -DE/DX = 0.0 ! ! D95 D(17,14,16,20) -179.4882 -DE/DX = 0.0 ! ! D96 D(17,14,16,21) 0.3965 -DE/DX = 0.0 ! ! D97 D(13,15,18,20) -0.395 -DE/DX = 0.0 ! ! D98 D(13,15,18,22) -179.538 -DE/DX = 0.0 ! ! D99 D(19,15,18,20) 178.4866 -DE/DX = 0.0 ! ! D100 D(19,15,18,22) -0.6565 -DE/DX = 0.0 ! ! D101 D(14,16,20,18) 0.1293 -DE/DX = 0.0 ! ! D102 D(14,16,20,23) 179.7768 -DE/DX = 0.0 ! ! D103 D(21,16,20,18) -179.755 -DE/DX = 0.0 ! ! D104 D(21,16,20,23) -0.1075 -DE/DX = 0.0 ! ! D105 D(15,18,20,16) 0.272 -DE/DX = 0.0 ! ! D106 D(15,18,20,23) -179.3754 -DE/DX = 0.0 ! ! D107 D(22,18,20,16) 179.41 -DE/DX = 0.0 ! ! D108 D(22,18,20,23) -0.2373 -DE/DX = 0.0 ! ! D109 D(1,24,25,27) -175.6425 -DE/DX = 0.0 ! ! D110 D(1,24,25,28) 3.7525 -DE/DX = 0.0 ! ! D111 D(26,24,25,27) -0.8373 -DE/DX = 0.0 ! ! D112 D(26,24,25,28) 178.5577 -DE/DX = 0.0 ! ! D113 D(1,24,26,29) 176.0247 -DE/DX = 0.0 ! ! D114 D(1,24,26,30) -2.8231 -DE/DX = 0.0 ! ! D115 D(25,24,26,29) 1.2114 -DE/DX = 0.0 ! ! D116 D(25,24,26,30) -177.6364 -DE/DX = 0.0 ! ! D117 D(24,25,27,31) 0.0132 -DE/DX = 0.0 ! ! D118 D(24,25,27,32) 179.9872 -DE/DX = 0.0 ! ! D119 D(28,25,27,31) -179.3906 -DE/DX = 0.0 ! ! D120 D(28,25,27,32) 0.5834 -DE/DX = 0.0 ! ! D121 D(24,26,29,31) -0.7673 -DE/DX = 0.0 ! ! D122 D(24,26,29,33) -179.6876 -DE/DX = 0.0 ! ! D123 D(30,26,29,31) 178.0862 -DE/DX = 0.0 ! ! D124 D(30,26,29,33) -0.834 -DE/DX = 0.0 ! ! D125 D(25,27,31,29) 0.4438 -DE/DX = 0.0 ! ! D126 D(25,27,31,34) 179.9569 -DE/DX = 0.0 ! ! D127 D(32,27,31,29) -179.5301 -DE/DX = 0.0 ! ! D128 D(32,27,31,34) -0.017 -DE/DX = 0.0 ! ! D129 D(26,29,31,27) -0.0668 -DE/DX = 0.0 ! ! D130 D(26,29,31,34) -179.5794 -DE/DX = 0.0 ! ! D131 D(33,29,31,27) 178.842 -DE/DX = 0.0 ! ! D132 D(33,29,31,34) -0.6706 -DE/DX = 0.0 ! ! D133 D(11,35,36,38) -174.2243 -DE/DX = 0.0 ! ! D134 D(11,35,36,39) 4.5729 -DE/DX = 0.0 ! ! D135 D(37,35,36,38) -1.4941 -DE/DX = 0.0 ! ! D136 D(37,35,36,39) 177.3031 -DE/DX = 0.0 ! ! D137 D(11,35,37,40) 174.042 -DE/DX = 0.0 ! ! D138 D(11,35,37,41) -5.0825 -DE/DX = 0.0 ! ! D139 D(36,35,37,40) 1.4776 -DE/DX = 0.0 ! ! D140 D(36,35,37,41) -177.6469 -DE/DX = 0.0 ! ! D141 D(35,36,38,42) 0.5646 -DE/DX = 0.0 ! ! D142 D(35,36,38,43) -179.7516 -DE/DX = 0.0 ! ! D143 D(39,36,38,42) -178.2456 -DE/DX = 0.0 ! ! D144 D(39,36,38,43) 1.4382 -DE/DX = 0.0 ! ! D145 D(35,37,40,42) -0.5403 -DE/DX = 0.0 ! ! D146 D(35,37,40,44) -179.9645 -DE/DX = 0.0 ! ! D147 D(41,37,40,42) 178.5817 -DE/DX = 0.0 ! ! D148 D(41,37,40,44) -0.8425 -DE/DX = 0.0 ! ! D149 D(36,38,42,40) 0.3902 -DE/DX = 0.0 ! ! D150 D(36,38,42,45) 179.8021 -DE/DX = 0.0 ! ! D151 D(43,38,42,40) -179.2922 -DE/DX = 0.0 ! ! D152 D(43,38,42,45) 0.1197 -DE/DX = 0.0 ! ! D153 D(37,40,42,38) -0.4029 -DE/DX = 0.0 ! ! D154 D(37,40,42,45) -179.8143 -DE/DX = 0.0 ! ! D155 D(44,40,42,38) 179.0181 -DE/DX = 0.0 ! ! D156 D(44,40,42,45) -0.3933 -DE/DX = 0.0 ! ! D157 D(11,46,47,49) 178.0298 -DE/DX = 0.0 ! ! D158 D(11,46,47,50) -3.0811 -DE/DX = 0.0 ! ! D159 D(48,46,47,49) -0.2469 -DE/DX = 0.0 ! ! D160 D(48,46,47,50) 178.6422 -DE/DX = 0.0 ! ! D161 D(11,46,48,51) -177.6529 -DE/DX = 0.0 ! ! D162 D(11,46,48,52) 4.5647 -DE/DX = 0.0 ! ! D163 D(47,46,48,51) 0.6496 -DE/DX = 0.0 ! ! D164 D(47,46,48,52) -177.1328 -DE/DX = 0.0 ! ! D165 D(46,47,49,53) -0.2784 -DE/DX = 0.0 ! ! D166 D(46,47,49,54) 179.5208 -DE/DX = 0.0 ! ! D167 D(50,47,49,53) -179.1715 -DE/DX = 0.0 ! ! D168 D(50,47,49,54) 0.6276 -DE/DX = 0.0 ! ! D169 D(46,48,51,53) -0.5293 -DE/DX = 0.0 ! ! D170 D(46,48,51,55) -179.7883 -DE/DX = 0.0 ! ! D171 D(52,48,51,53) 177.226 -DE/DX = 0.0 ! ! D172 D(52,48,51,55) -2.0331 -DE/DX = 0.0 ! ! D173 D(47,49,53,51) 0.4027 -DE/DX = 0.0 ! ! D174 D(47,49,53,56) 179.9981 -DE/DX = 0.0 ! ! D175 D(54,49,53,51) -179.3958 -DE/DX = 0.0 ! ! D176 D(54,49,53,56) 0.1996 -DE/DX = 0.0 ! ! D177 D(48,51,53,49) 0.0008 -DE/DX = 0.0 ! ! D178 D(48,51,53,56) -179.594 -DE/DX = 0.0 ! ! D179 D(55,51,53,49) 179.2554 -DE/DX = 0.0 ! ! D180 D(55,51,53,56) -0.3394 -DE/DX = 0.0 ! ! D181 D(12,57,58,60) -178.1727 -DE/DX = 0.0 ! ! D182 D(12,57,58,61) 0.9655 -DE/DX = 0.0 ! ! D183 D(59,57,58,60) 1.1161 -DE/DX = 0.0 ! ! D184 D(59,57,58,61) -179.7456 -DE/DX = 0.0 ! ! D185 D(12,57,59,62) 178.5876 -DE/DX = 0.0 ! ! D186 D(12,57,59,63) -0.6608 -DE/DX = 0.0 ! ! D187 D(58,57,59,62) -0.7352 -DE/DX = 0.0 ! ! D188 D(58,57,59,63) -179.9836 -DE/DX = 0.0 ! ! D189 D(57,58,60,64) -0.492 -DE/DX = 0.0 ! ! D190 D(57,58,60,65) 179.5501 -DE/DX = 0.0 ! ! D191 D(61,58,60,64) -179.6401 -DE/DX = 0.0 ! ! D192 D(61,58,60,65) 0.4019 -DE/DX = 0.0 ! ! D193 D(57,59,62,64) -0.2753 -DE/DX = 0.0 ! ! D194 D(57,59,62,66) -179.7821 -DE/DX = 0.0 ! ! D195 D(63,59,62,64) 178.9784 -DE/DX = 0.0 ! ! D196 D(63,59,62,66) -0.5284 -DE/DX = 0.0 ! ! D197 D(58,60,64,62) -0.5289 -DE/DX = 0.0 ! ! D198 D(58,60,64,67) 179.8874 -DE/DX = 0.0 ! ! D199 D(65,60,64,62) 179.4289 -DE/DX = 0.0 ! ! D200 D(65,60,64,67) -0.1549 -DE/DX = 0.0 ! ! D201 D(59,62,64,60) 0.9088 -DE/DX = 0.0 ! ! D202 D(59,62,64,67) -179.5075 -DE/DX = 0.0 ! ! D203 D(66,62,64,60) -179.5862 -DE/DX = 0.0 ! ! D204 D(66,62,64,67) -0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.346454D+01 0.880599D+01 0.293736D+02 x 0.558920D+00 0.142063D+01 0.473872D+01 y 0.147296D+01 0.374390D+01 0.124883D+02 z 0.308562D+01 0.784286D+01 0.261610D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.441343D+03 0.654002D+02 0.727676D+02 aniso 0.153832D+03 0.227956D+02 0.253635D+02 xx 0.514557D+03 0.762495D+02 0.848390D+02 yx 0.285566D+01 0.423165D+00 0.470835D+00 yy 0.433905D+03 0.642982D+02 0.715413D+02 zx -0.176243D+02 -0.261165D+01 -0.290585D+01 zy -0.519442D+02 -0.769734D+01 -0.856445D+01 zz 0.375565D+03 0.556530D+02 0.619224D+02 ---------------------------------------------------------------------- Dipole orientation: 15 2.17433851 1.11607342 2.43217341 6 0.44834812 1.43857568 5.49160812 1 0.04497123 -0.49029705 6.12036953 1 1.77690735 2.23605764 6.85990114 6 -2.01962771 2.96806441 5.42023547 1 -2.46743922 3.55802777 7.35459136 1 -1.77501200 4.71070062 4.32415545 6 -4.26542830 1.44867312 4.38253255 1 -6.04863418 2.33998016 4.92354687 1 -4.26623047 -0.44852714 5.20471206 15 -4.22784281 1.15681038 0.86773691 46 -0.20934784 1.24741518 -1.15707800 6 3.61432646 -2.00206400 2.80446476 6 5.75354318 -2.40160932 4.31140057 6 2.41632285 -4.07274981 1.66189682 6 6.68754024 -4.84178508 4.66037784 1 6.70230669 -0.80773147 5.18578035 6 3.34629324 -6.51026699 2.02813502 1 0.77924152 -3.75569043 0.46242960 6 5.48564240 -6.89666847 3.52310433 1 8.35603985 -5.13721809 5.81768416 1 2.41514871 -8.09963464 1.12471970 1 6.22139131 -8.79303999 3.79285038 6 4.75265112 3.39210978 2.70352675 6 4.40273053 5.66130766 4.02659678 6 7.03498059 2.98312006 1.41647969 6 6.31228625 7.47665075 4.09100730 1 2.63694952 6.03829008 4.99908182 6 8.94146476 4.79609147 1.49928790 1 7.30920130 1.27236269 0.32513037 6 8.58919155 7.04324729 2.83426894 1 6.01742387 9.22604000 5.12192291 1 10.69231577 4.45701717 0.48636931 1 10.07552328 8.45693940 2.88313890 6 -5.84781586 -1.83302955 0.28370457 6 -5.00404725 -4.01922519 1.52510389 6 -7.71216970 -2.04405667 -1.58207501 6 -6.04895240 -6.36684508 0.95253678 1 -3.50081505 -3.90422370 2.91910221 6 -8.75344383 -4.39772343 -2.15049402 1 -8.32442735 -0.37760741 -2.60172995 6 -7.93410738 -6.55942616 -0.88392008 1 -5.38555454 -8.04412464 1.93155059 1 -10.19715437 -4.54080285 -3.60122391 1 -8.74577187 -8.38871178 -1.33635135 6 -6.43302445 3.64089778 -0.08066318 6 -8.91764765 3.68980338 0.84838214 6 -5.61245739 5.56151306 -1.70482051 6 -10.55206790 5.63774316 0.16896139 1 -9.58488231 2.18580529 2.07620472 6 -7.25064040 7.51948551 -2.36914860 1 -3.72290966 5.47315040 -2.48998649 6 -9.71488118 7.56059717 -1.43640906 1 -12.47570400 5.65481403 0.88341535 1 -6.60177567 8.99799404 -3.63466382 1 -10.98973297 9.07919105 -1.96583901 6 3.16386316 1.37069210 -3.03221549 6 4.59591606 -0.78671249 -3.55679185 6 4.08445010 3.72920897 -3.79629024 6 6.92929571 -0.58575363 -4.78458251 1 3.92140480 -2.63822538 -2.99177838 6 6.40546933 3.93322507 -5.03520923 1 3.00143748 5.42911035 -3.40650986 6 7.84618134 1.77602213 -5.51830373 1 8.02645917 -2.28043491 -5.16647479 1 7.09443500 5.78141548 -5.60930532 1 9.65932321 1.93308371 -6.46852267 35 -2.43200266 0.89069028 -5.33716780 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.346454D+01 0.880599D+01 0.293736D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.346454D+01 0.880599D+01 0.293736D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.441343D+03 0.654002D+02 0.727676D+02 aniso 0.153832D+03 0.227956D+02 0.253635D+02 xx 0.515629D+03 0.764084D+02 0.850158D+02 yx 0.972811D+01 0.144156D+01 0.160395D+01 yy 0.462681D+03 0.685623D+02 0.762858D+02 zx 0.126143D+02 0.186925D+01 0.207982D+01 zy -0.868115D+01 -0.128641D+01 -0.143133D+01 zz 0.345717D+03 0.512300D+02 0.570011D+02 ---------------------------------------------------------------------- 1\1\GINC-LOCALHOST\Freq\RB3LYP\GenECP\C33H31Br1P2Pd1\GAUSS16\05-May-20 22\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Fr eq\\Title Card Required\\0,1\P,1.3209799012,1.0395883418,0.7095640636\ C,0.6751905787,1.9153847726,2.226266144\H,0.5553779964,1.1414597955,2. 9909988953\H,1.4700572697,2.5793832998,2.5783047526\C,-0.6482833621,2. 6786958941,2.0592119558\H,-0.7281829603,3.4048349643,2.8763724981\H,-0 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-0.7570103122\C,4.5893845172,3.8435571061,-0.9820699173\H,3.4005904344 ,5.452260005,-0.1754356549\H,5.5361988481,2.0372179101,-1.6863238376\H ,5.3421228024,4.5025892851,-1.4039804877\C,-2.992522771,-0.7011677307, 1.0453357199\C,-2.4042184655,-1.4843531903,2.0502289968\C,-4.120745596 6,-1.1861375342,0.3726307674\C,-2.953358337,-2.7166453882,2.3977533035 \H,-1.5028948426,-1.1445493337,2.5530163756\C,-4.6675202614,-2.4204601 266,0.7231605326\H,-4.5593179018,-0.6062506435,-0.4305849773\C,-4.0902 879618,-3.1857907913,1.7364939219\H,-2.4913579471,-3.3118407725,3.1798 856709\H,-5.5420841059,-2.7876078878,0.1948712251\H,-4.5173959858,-4.1 474654807,2.0041107429\C,-3.4341306768,1.8478277368,-0.3079655951\C,-4 .6524636608,2.1279500725,0.3310026422\C,-3.1814079365,2.3858458489,-1. 5755861498\C,-5.6008532846,2.9387234484,-0.2879290492\H,-4.866996418,1 .6972067984,1.3050093738\C,-4.1306654625,3.2048885213,-2.1893406108\H, -2.2606000321,2.1306341769,-2.0870653983\C,-5.3378960117,3.4817206354, 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 1 days 3 hours 5 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 33 minutes 53.9 seconds. File lengths (MBytes): RWF= 3760 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 16 at Thu May 5 19:51:37 2022.