Entering Gaussian System, Link 0=g16 Input=KOtBu4_Ph-rad_d_g1_qzvpd.com Output=KOtBu4_Ph-rad_d_g1_qzvpd.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1906441.inp" -scrdir="/tmp/" Entering Link 1 = /opt/g16/l1.exe PID= 1906442. Copyright (c) 1988-2019, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2025 ****************************************** %nprocshared=24 Will use up to 24 processors via shared memory. %mem=90GB %oldchk=KOtBu4_Ph-rad_d_g1 %chk=KOtBu4_Ph-rad_d_g1_qzvpd Copying data from "KOtBu4_Ph-rad_d_g1.chk" to current chk file "KOtBu4_Ph-rad_d_g1_qzvpd.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ---------------------------------------------------------------------- #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s olvent=benzene) sp temperature=403.15 guess=read geom=checkpoint empir icaldispersion=gd3 ---------------------------------------------------------------------- 1/29=2,38=1,112=403150,172=1/1; 2/12=2,15=1,40=1/2; 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3; 4/5=1/1; 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Sep 8 12:17:11 2025, MaxMem= 12079595520 cpu: 4.4 elap: 0.2 (Enter /opt/g16/l101.exe) ----- sp qz ----- Structure from the checkpoint file: "KOtBu4_Ph-rad_d_g1_qzvpd.chk" Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). K,0,-3.6303759719,-0.6452869873,-0.1777155558 O,0,-3.2729267841,1.6365277843,0.967425331 O,0,-2.2647467873,0.150162905,-2.2177106227 K,0,-1.9129275568,2.4370267098,-1.0722756108 O,0,0.2533056866,1.5554807107,0.0179178849 O,0,-1.4608217032,-1.5361558535,0.917182569 K,0,-0.098333866,-0.7237305856,-1.1297596575 K,0,-1.1070501553,0.7529080123,2.0582620695 C,0,-2.6303124625,-0.0366104165,-3.5366121565 C,0,-2.8033725106,1.3199164899,-4.2486821066 H,0,-1.8608957543,1.876798222,-4.2121284756 H,0,-3.0951042758,1.2130186887,-5.2983516928 H,0,-3.5748882588,1.9067867552,-3.7386023572 C,0,-3.9639561005,-0.8049964629,-3.6257010686 H,0,-4.2866919958,-0.975251466,-4.6577431566 H,0,-3.8595325112,-1.7792042946,-3.1360026602 H,0,-4.7489617476,-0.2391875598,-3.1123773921 C,0,-1.5535367649,-0.8448029115,-4.287821831 H,0,-1.426063485,-1.821267648,-3.8082045205 H,0,-1.8063514239,-1.0124471497,-5.3396216602 H,0,-0.5987260451,-0.3095945668,-4.2477489503 C,0,-1.310335753,-2.7698291781,1.5217840874 C,0,-2.6334301047,-3.5385002668,1.4358662045 H,0,-3.4433240224,-3.0535624013,1.9894010696 H,0,-2.9298680095,-3.7583769495,0.4056454874 H,0,-2.5048574471,-4.6649494663,1.9788952918 C,0,-0.2173637009,-3.5967358284,0.8191779119 H,0,0.7356311122,-3.0591331615,0.8670038488 H,0,-0.0786868545,-4.5815571329,1.2763478561 H,0,-0.4850732704,-3.7408272233,-0.2333370649 C,0,-0.9305185511,-2.6126590781,3.0059758926 H,0,-0.8120348703,-3.576163016,3.5118171893 H,0,0.0144541855,-2.0648751252,3.0863217717 H,0,-1.7088496499,-2.0439141893,3.5262862323 C,0,-4.2434566561,2.3543312849,1.6387791137 C,0,-3.8396139905,2.5664893978,3.1117439093 H,0,-2.8886837737,3.1083334648,3.1574318297 H,0,-4.583838844,3.1367689701,3.6766557705 H,0,-3.7120687777,1.5951579332,3.6020652175 C,0,-5.5901564458,1.6042111862,1.6093942319 H,0,-5.9060910878,1.4561297247,0.5711686444 H,0,-5.4738340702,0.6226241398,2.0814985687 H,0,-6.386065585,2.142302837,2.1340835271 C,0,-4.4423646777,3.7369419713,0.9866742405 H,0,-3.4989522495,4.2928669418,1.0113050524 H,0,-4.7440356038,3.6099348715,-0.0585044192 H,0,-5.2056042343,4.3376378982,1.4916534175 C,0,1.4481632447,2.2440542229,0.0951617938 C,0,2.5659424064,1.4736475764,-0.6353962394 H,0,3.5300176708,1.9909643947,-0.5996789811 H,0,2.6918508269,0.4866567836,-0.1774500284 H,0,2.2903171076,1.3372251486,-1.6866086949 C,0,1.3141385685,3.6363551376,-0.5533381456 H,0,0.5313369204,4.205762676,-0.040749603 H,0,2.2419273855,4.2155654269,-0.5082975669 H,0,1.0319968851,3.5260863609,-1.6059339254 C,0,1.8706388837,2.4330626231,1.5659851607 H,0,1.0986584541,2.9969170822,2.1009819582 H,0,1.9822528569,1.4539964801,2.0443859396 H,0,2.817697411,2.9722942582,1.6688121386 C,0,-2.3237534654,-5.9523859706,2.6067039313 C,0,-1.8967923861,-7.0153021524,1.8306874581 C,0,-2.5813371358,-6.0760484278,3.9604616058 C,0,-1.719744227,-8.2588090315,2.4410057619 C,0,-2.4017520078,-7.3230507166,4.5629589116 C,0,-1.9722036038,-8.4090524999,3.8030497684 H,0,-2.9138202116,-5.2243582756,4.5457780611 H,0,-2.5961968551,-7.4458260737,5.6227994602 H,0,-1.8333683007,-9.375211409,4.2738119427 H,0,-1.3848694561,-9.1074633117,1.8546778132 H,0,-1.7000750862,-6.8890819429,0.7705296976 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5779 ! ! R2 R(1,3) 2.5806 ! ! R3 R(1,4) 3.6401 ! ! R4 R(1,6) 2.5883 ! ! R5 R(1,7) 3.6589 ! ! R6 R(1,8) 3.6499 ! ! R7 R(2,4) 2.5789 ! ! R8 R(2,8) 2.581 ! ! R9 R(2,35) 1.3813 ! ! R10 R(3,4) 2.5818 ! ! R11 R(3,7) 2.577 ! ! R12 R(3,9) 1.3813 ! ! R13 R(4,5) 2.5804 ! ! R14 R(4,7) 3.6451 ! ! R15 R(4,8) 3.645 ! ! R16 R(5,7) 2.576 ! ! R17 R(5,8) 2.5803 ! ! R18 R(5,48) 1.3812 ! ! R19 R(6,7) 2.5897 ! ! R20 R(6,8) 2.5821 ! ! R21 R(6,22) 1.3821 ! ! R22 R(7,8) 3.6553 ! ! R23 R(9,10) 1.5418 ! ! R24 R(9,14) 1.5417 ! ! R25 R(9,18) 1.5417 ! ! R26 R(10,11) 1.0953 ! ! R27 R(10,12) 1.0947 ! ! R28 R(10,13) 1.0954 ! ! R29 R(14,15) 1.0946 ! ! R30 R(14,16) 1.0953 ! ! R31 R(14,17) 1.0954 ! ! R32 R(18,19) 1.0953 ! ! R33 R(18,20) 1.0947 ! ! R34 R(18,21) 1.0953 ! ! R35 R(22,23) 1.5326 ! ! R36 R(22,27) 1.5401 ! ! R37 R(22,31) 1.5401 ! ! R38 R(23,24) 1.0943 ! ! R39 R(23,25) 1.0943 ! ! R40 R(23,26) 1.2571 ! ! R41 R(26,61) 1.4438 ! ! R42 R(27,28) 1.0952 ! ! R43 R(27,29) 1.0946 ! ! R44 R(27,30) 1.0955 ! ! R45 R(31,32) 1.0946 ! ! R46 R(31,33) 1.0952 ! ! R47 R(31,34) 1.0954 ! ! R48 R(35,36) 1.542 ! ! R49 R(35,40) 1.5418 ! ! R50 R(35,44) 1.5416 ! ! R51 R(36,37) 1.0954 ! ! R52 R(36,38) 1.0946 ! ! R53 R(36,39) 1.0955 ! ! R54 R(40,41) 1.0953 ! ! R55 R(40,42) 1.0954 ! ! R56 R(40,43) 1.0947 ! ! R57 R(44,45) 1.0953 ! ! R58 R(44,46) 1.0952 ! ! R59 R(44,47) 1.0947 ! ! R60 R(48,49) 1.5416 ! ! R61 R(48,53) 1.5418 ! ! R62 R(48,57) 1.5419 ! ! R63 R(49,50) 1.0947 ! ! R64 R(49,51) 1.0953 ! ! R65 R(49,52) 1.0953 ! ! R66 R(53,54) 1.0953 ! ! R67 R(53,55) 1.0947 ! ! R68 R(53,56) 1.0953 ! ! R69 R(57,58) 1.0955 ! ! R70 R(57,59) 1.0954 ! ! R71 R(57,60) 1.0947 ! ! R72 R(61,62) 1.3836 ! ! R73 R(61,63) 1.3836 ! ! R74 R(62,64) 1.3965 ! ! R75 R(62,71) 1.0856 ! ! R76 R(63,65) 1.3965 ! ! R77 R(63,67) 1.0856 ! ! R78 R(64,66) 1.3934 ! ! R79 R(64,70) 1.0845 ! ! R80 R(65,66) 1.3933 ! ! R81 R(65,68) 1.0845 ! ! R82 R(66,69) 1.0837 ! ! A1 A(2,1,3) 90.2831 ! ! A2 A(2,1,6) 90.0299 ! ! A3 A(2,1,7) 90.0407 ! ! A4 A(3,1,6) 89.8235 ! ! A5 A(3,1,8) 90.0198 ! ! A6 A(4,1,6) 89.9957 ! ! A7 A(1,2,35) 125.342 ! ! A8 A(4,2,35) 126.4166 ! ! A9 A(8,2,35) 124.202 ! ! A10 A(1,3,9) 124.965 ! ! A11 A(4,3,9) 125.4119 ! ! A12 A(7,3,9) 125.4326 ! ! A13 A(1,4,5) 90.1705 ! ! A14 A(2,4,3) 90.2344 ! ! A15 A(2,4,5) 90.144 ! ! A16 A(2,4,7) 90.3347 ! ! A17 A(3,4,5) 89.9561 ! ! A18 A(3,4,8) 90.1096 ! ! A19 A(4,5,48) 125.4189 ! ! A20 A(7,5,48) 125.7392 ! ! A21 A(8,5,48) 124.5358 ! ! A22 A(1,6,22) 125.7005 ! ! A23 A(7,6,22) 124.6474 ! ! A24 A(8,6,22) 125.6682 ! ! A25 A(1,7,5) 89.8211 ! ! A26 A(3,7,5) 90.1608 ! ! A27 A(3,7,6) 89.8732 ! ! A28 A(3,7,8) 89.9555 ! ! A29 A(4,7,6) 89.8656 ! ! A30 A(5,7,6) 89.8417 ! ! A31 A(1,8,5) 89.955 ! ! A32 A(2,8,5) 90.099 ! ! A33 A(2,8,6) 90.1006 ! ! A34 A(2,8,7) 90.0725 ! ! A35 A(4,8,6) 89.9864 ! ! A36 A(5,8,6) 89.9157 ! ! A37 A(3,9,10) 110.5923 ! ! A38 A(3,9,14) 110.5787 ! ! A39 A(3,9,18) 110.5656 ! ! A40 A(10,9,14) 108.3437 ! ! A41 A(10,9,18) 108.3354 ! ! A42 A(14,9,18) 108.3448 ! ! A43 A(9,10,11) 109.5926 ! ! A44 A(9,10,12) 112.7584 ! ! A45 A(9,10,13) 109.5959 ! ! A46 A(11,10,12) 108.1171 ! ! A47 A(11,10,13) 108.5493 ! ! A48 A(12,10,13) 108.1275 ! ! A49 A(9,14,15) 112.77 ! ! A50 A(9,14,16) 109.5707 ! ! A51 A(9,14,17) 109.5969 ! ! A52 A(15,14,16) 108.1361 ! ! A53 A(15,14,17) 108.1117 ! ! A54 A(16,14,17) 108.5555 ! ! A55 A(9,18,19) 109.5876 ! ! A56 A(9,18,20) 112.7772 ! ! A57 A(9,18,21) 109.5637 ! ! A58 A(19,18,20) 108.124 ! ! A59 A(19,18,21) 108.5502 ! ! A60 A(20,18,21) 108.1382 ! ! A61 A(6,22,23) 109.2185 ! ! A62 A(6,22,27) 110.9134 ! ! A63 A(6,22,31) 110.9373 ! ! A64 A(23,22,27) 108.5296 ! ! A65 A(23,22,31) 108.5496 ! ! A66 A(27,22,31) 108.628 ! ! A67 A(22,23,24) 112.8498 ! ! A68 A(22,23,25) 112.7931 ! ! A69 A(22,23,26) 109.6889 ! ! A70 A(24,23,25) 111.3925 ! ! A71 A(24,23,26) 104.7311 ! ! A72 A(25,23,26) 104.7336 ! ! A73 A(22,27,28) 109.5139 ! ! A74 A(22,27,29) 112.4848 ! ! A75 A(22,27,30) 109.6018 ! ! A76 A(28,27,29) 108.2499 ! ! A77 A(28,27,30) 108.6111 ! ! A78 A(29,27,30) 108.2935 ! ! A79 A(22,31,32) 112.4704 ! ! A80 A(22,31,33) 109.5443 ! ! A81 A(22,31,34) 109.603 ! ! A82 A(32,31,33) 108.237 ! ! A83 A(32,31,34) 108.325 ! ! A84 A(33,31,34) 108.5737 ! ! A85 A(2,35,36) 110.5955 ! ! A86 A(2,35,40) 110.5872 ! ! A87 A(2,35,44) 110.5574 ! ! A88 A(36,35,40) 108.2945 ! ! A89 A(36,35,44) 108.329 ! ! A90 A(40,35,44) 108.3965 ! ! A91 A(35,36,37) 109.5877 ! ! A92 A(35,36,38) 112.7428 ! ! A93 A(35,36,39) 109.6355 ! ! A94 A(37,36,38) 108.1185 ! ! A95 A(37,36,39) 108.5925 ! ! A96 A(38,36,39) 108.065 ! ! A97 A(35,40,41) 109.6207 ! ! A98 A(35,40,42) 109.5726 ! ! A99 A(35,40,43) 112.7544 ! ! A100 A(41,40,42) 108.5427 ! ! A101 A(41,40,43) 108.1239 ! ! A102 A(42,40,43) 108.1261 ! ! A103 A(35,44,45) 109.5464 ! ! A104 A(35,44,46) 109.5857 ! ! A105 A(35,44,47) 112.7665 ! ! A106 A(45,44,46) 108.5155 ! ! A107 A(45,44,47) 108.1583 ! ! A108 A(46,44,47) 108.168 ! ! A109 A(5,48,49) 110.5849 ! ! A110 A(5,48,53) 110.5775 ! ! A111 A(5,48,57) 110.5777 ! ! A112 A(49,48,53) 108.3602 ! ! A113 A(49,48,57) 108.3383 ! ! A114 A(53,48,57) 108.3215 ! ! A115 A(48,49,50) 112.7635 ! ! A116 A(48,49,51) 109.6045 ! ! A117 A(48,49,52) 109.5483 ! ! A118 A(50,49,51) 108.1169 ! ! A119 A(50,49,52) 108.1678 ! ! A120 A(51,49,52) 108.5399 ! ! A121 A(48,53,54) 109.5567 ! ! A122 A(48,53,55) 112.7581 ! ! A123 A(48,53,56) 109.6149 ! ! A124 A(54,53,55) 108.1438 ! ! A125 A(54,53,56) 108.54 ! ! A126 A(55,53,56) 108.1272 ! ! A127 A(48,57,58) 109.6245 ! ! A128 A(48,57,59) 109.5698 ! ! A129 A(48,57,60) 112.7703 ! ! A130 A(58,57,59) 108.5758 ! ! A131 A(58,57,60) 108.0745 ! ! A132 A(59,57,60) 108.1262 ! ! A133 A(26,61,62) 118.6771 ! ! A134 A(26,61,63) 118.8042 ! ! A135 A(62,61,63) 122.5186 ! ! A136 A(61,62,64) 118.5603 ! ! A137 A(61,62,71) 120.9521 ! ! A138 A(64,62,71) 120.4875 ! ! A139 A(61,63,65) 118.5546 ! ! A140 A(61,63,67) 120.9601 ! ! A141 A(65,63,67) 120.4851 ! ! A142 A(62,64,66) 120.0173 ! ! A143 A(62,64,70) 119.9787 ! ! A144 A(66,64,70) 120.0039 ! ! A145 A(63,65,66) 120.0216 ! ! A146 A(63,65,68) 119.9768 ! ! A147 A(66,65,68) 120.0016 ! ! A148 A(64,66,65) 120.3276 ! ! A149 A(64,66,69) 119.8392 ! ! A150 A(65,66,69) 119.8332 ! ! A151 L(23,26,61,29,-1) 178.7625 ! ! A152 L(23,26,61,29,-2) 179.4348 ! ! D1 D(3,1,2,35) 136.6359 ! ! D2 D(6,1,2,35) -133.5405 ! ! D3 D(7,1,2,35) -178.5937 ! ! D4 D(2,1,3,9) -134.8237 ! ! D5 D(6,1,3,9) 135.1473 ! ! D6 D(8,1,3,9) -179.8269 ! ! D7 D(6,1,4,5) -0.013 ! ! D8 D(2,1,6,22) 135.6156 ! ! D9 D(3,1,6,22) -134.1014 ! ! D10 D(4,1,6,22) -179.2744 ! ! D11 D(2,1,7,5) 0.0468 ! ! D12 D(3,1,8,5) 0.1952 ! ! D13 D(35,2,4,3) -135.8884 ! ! D14 D(35,2,4,5) 134.155 ! ! D15 D(35,2,4,7) 179.1222 ! ! D16 D(35,2,8,5) -135.725 ! ! D17 D(35,2,8,6) 134.3591 ! ! D18 D(35,2,8,7) 179.4691 ! ! D19 D(1,2,35,36) 119.7532 ! ! D20 D(1,2,35,40) -0.2046 ! ! D21 D(1,2,35,44) -120.2653 ! ! D22 D(4,2,35,36) -119.0576 ! ! D23 D(4,2,35,40) 120.9845 ! ! D24 D(4,2,35,44) 0.9239 ! ! D25 D(8,2,35,36) 0.8359 ! ! D26 D(8,2,35,40) -119.122 ! ! D27 D(8,2,35,44) 120.8174 ! ! D28 D(9,3,4,2) 134.5032 ! ! D29 D(9,3,4,5) -135.3529 ! ! D30 D(9,3,4,8) 179.584 ! ! D31 D(9,3,7,5) 135.3384 ! ! D32 D(9,3,7,6) -134.8203 ! ! D33 D(9,3,7,8) -179.7615 ! ! D34 D(1,3,9,10) 119.293 ! ! D35 D(1,3,9,14) -0.7186 ! ! D36 D(1,3,9,18) -120.7142 ! ! D37 D(4,3,9,10) 0.029 ! ! D38 D(4,3,9,14) -119.9827 ! ! D39 D(4,3,9,18) 120.0217 ! ! D40 D(7,3,9,10) -120.2119 ! ! D41 D(7,3,9,14) 119.7765 ! ! D42 D(7,3,9,18) -0.2191 ! ! D43 D(1,4,5,48) -179.0058 ! ! D44 D(2,4,5,48) -133.9172 ! ! D45 D(3,4,5,48) 135.8485 ! ! D46 D(2,4,7,6) 0.0417 ! ! D47 D(3,4,8,6) -0.0659 ! ! D48 D(48,5,7,1) 179.5262 ! ! D49 D(48,5,7,3) -135.6246 ! ! D50 D(48,5,7,6) 134.5026 ! ! D51 D(48,5,8,1) 179.4859 ! ! D52 D(48,5,8,2) 134.5509 ! ! D53 D(48,5,8,6) -135.3486 ! ! D54 D(4,5,48,49) -119.4798 ! ! D55 D(4,5,48,53) 0.547 ! ! D56 D(4,5,48,57) 120.5207 ! ! D57 D(7,5,48,49) 1.2452 ! ! D58 D(7,5,48,53) 121.272 ! ! D59 D(7,5,48,57) -118.7543 ! ! D60 D(8,5,48,49) 121.4376 ! ! D61 D(8,5,48,53) -118.5357 ! ! D62 D(8,5,48,57) 1.438 ! ! D63 D(22,6,7,3) 134.8502 ! ! D64 D(22,6,7,4) 179.9466 ! ! D65 D(22,6,7,5) -134.9887 ! ! D66 D(22,6,8,2) -135.6383 ! ! D67 D(22,6,8,4) 179.3283 ! ! D68 D(22,6,8,5) 134.2628 ! ! D69 D(1,6,22,23) 0.3482 ! ! D70 D(1,6,22,27) 119.9189 ! ! D71 D(1,6,22,31) -119.262 ! ! D72 D(7,6,22,23) -119.2948 ! ! D73 D(7,6,22,27) 0.2759 ! ! D74 D(7,6,22,31) 121.0951 ! ! D75 D(8,6,22,23) 121.0574 ! ! D76 D(8,6,22,27) -119.372 ! ! D77 D(8,6,22,31) 1.4472 ! ! D78 D(3,7,8,2) -0.2048 ! ! D79 D(3,9,10,11) 59.6001 ! ! D80 D(3,9,10,12) -179.9186 ! ! D81 D(3,9,10,13) -59.4219 ! ! D82 D(14,9,10,11) -179.0568 ! ! D83 D(14,9,10,12) -58.5756 ! ! D84 D(14,9,10,13) 61.9211 ! ! D85 D(18,9,10,11) -61.7214 ! ! D86 D(18,9,10,12) 58.7598 ! ! D87 D(18,9,10,13) 179.2566 ! ! D88 D(3,9,14,15) -179.8562 ! ! D89 D(3,9,14,16) -59.3583 ! ! D90 D(3,9,14,17) 59.6587 ! ! D91 D(10,9,14,15) 58.7924 ! ! D92 D(10,9,14,16) 179.2903 ! ! D93 D(10,9,14,17) -61.6927 ! ! D94 D(18,9,14,15) -58.537 ! ! D95 D(18,9,14,16) 61.9608 ! ! D96 D(18,9,14,17) -179.0221 ! ! D97 D(3,9,18,19) 59.6192 ! ! D98 D(3,9,18,20) -179.8818 ! ! D99 D(3,9,18,21) -59.3815 ! ! D100 D(10,9,18,19) -179.0428 ! ! D101 D(10,9,18,20) -58.5438 ! ! D102 D(10,9,18,21) 61.9565 ! ! D103 D(14,9,18,19) -61.7081 ! ! D104 D(14,9,18,20) 58.7909 ! ! D105 D(14,9,18,21) 179.2913 ! ! D106 D(6,22,23,24) -63.9096 ! ! D107 D(6,22,23,25) 63.4214 ! ! D108 D(6,22,23,26) 179.7403 ! ! D109 D(27,22,23,24) 175.0574 ! ! D110 D(27,22,23,25) -57.6116 ! ! D111 D(27,22,23,26) 58.7072 ! ! D112 D(31,22,23,24) 57.1648 ! ! D113 D(31,22,23,25) -175.5043 ! ! D114 D(31,22,23,26) -59.1854 ! ! D115 D(6,22,27,28) 59.7508 ! ! D116 D(6,22,27,29) -179.8339 ! ! D117 D(6,22,27,30) -59.3028 ! ! D118 D(23,22,27,28) 179.7331 ! ! D119 D(23,22,27,29) -59.8516 ! ! D120 D(23,22,27,30) 60.6795 ! ! D121 D(31,22,27,28) -62.4241 ! ! D122 D(31,22,27,29) 57.9912 ! ! D123 D(31,22,27,30) 178.5223 ! ! D124 D(6,22,31,32) 179.5805 ! ! D125 D(6,22,31,33) -60.009 ! ! D126 D(6,22,31,34) 59.018 ! ! D127 D(23,22,31,32) 59.5709 ! ! D128 D(23,22,31,33) 179.9815 ! ! D129 D(23,22,31,34) -60.9915 ! ! D130 D(27,22,31,32) -58.2592 ! ! D131 D(27,22,31,33) 62.1514 ! ! D132 D(27,22,31,34) -178.8216 ! ! D133 D(22,23,61,62) -89.6348 ! ! D134 D(22,23,61,63) 89.572 ! ! D135 D(24,23,61,62) 149.1272 ! ! D136 D(24,23,61,63) -31.6659 ! ! D137 D(25,23,61,62) 31.4675 ! ! D138 D(25,23,61,63) -149.3256 ! ! D139 D(2,35,36,37) 59.2768 ! ! D140 D(2,35,36,38) 179.7461 ! ! D141 D(2,35,36,39) -59.8192 ! ! D142 D(40,35,36,37) -179.3992 ! ! D143 D(40,35,36,38) -58.9299 ! ! D144 D(40,35,36,39) 61.5048 ! ! D145 D(44,35,36,37) -62.0326 ! ! D146 D(44,35,36,38) 58.4367 ! ! D147 D(44,35,36,39) 178.8714 ! ! D148 D(2,35,40,41) -59.5873 ! ! D149 D(2,35,40,42) 59.4295 ! ! D150 D(2,35,40,43) 179.9057 ! ! D151 D(36,35,40,41) 179.0835 ! ! D152 D(36,35,40,42) -61.8996 ! ! D153 D(36,35,40,43) 58.5766 ! ! D154 D(44,35,40,41) 61.7603 ! ! D155 D(44,35,40,42) -179.2228 ! ! D156 D(44,35,40,43) -58.7466 ! ! D157 D(2,35,44,45) -59.4879 ! ! D158 D(2,35,44,46) 59.4589 ! ! D159 D(2,35,44,47) -179.9946 ! ! D160 D(36,35,44,45) 61.845 ! ! D161 D(36,35,44,46) -179.2082 ! ! D162 D(36,35,44,47) -58.6618 ! ! D163 D(40,35,44,45) 179.1462 ! ! D164 D(40,35,44,46) -61.9071 ! ! D165 D(40,35,44,47) 58.6394 ! ! D166 D(5,48,49,50) 179.7645 ! ! D167 D(5,48,49,51) -59.7428 ! ! D168 D(5,48,49,52) 59.2463 ! ! D169 D(53,48,49,50) 58.4169 ! ! D170 D(53,48,49,51) 178.9096 ! ! D171 D(53,48,49,52) -62.1013 ! ! D172 D(57,48,49,50) -58.9016 ! ! D173 D(57,48,49,51) 61.5911 ! ! D174 D(57,48,49,52) -179.4198 ! ! D175 D(5,48,53,54) 59.2872 ! ! D176 D(5,48,53,55) 179.7772 ! ! D177 D(5,48,53,56) -59.7133 ! ! D178 D(49,48,53,54) -179.3605 ! ! D179 D(49,48,53,55) -58.8705 ! ! D180 D(49,48,53,56) 61.639 ! ! D181 D(57,48,53,54) -62.0313 ! ! D182 D(57,48,53,55) 58.4587 ! ! D183 D(57,48,53,56) 178.9682 ! ! D184 D(5,48,57,58) -59.7868 ! ! D185 D(5,48,57,59) 59.2712 ! ! D186 D(5,48,57,60) 179.7559 ! ! D187 D(49,48,57,58) 178.8748 ! ! D188 D(49,48,57,59) -62.0672 ! ! D189 D(49,48,57,60) 58.4176 ! ! D190 D(53,48,57,58) 61.5315 ! ! D191 D(53,48,57,59) -179.4104 ! ! D192 D(53,48,57,60) -58.9257 ! ! D193 D(26,61,62,64) 179.8682 ! ! D194 D(26,61,62,71) 0.0247 ! ! D195 D(63,61,62,64) -0.0257 ! ! D196 D(63,61,62,71) -179.8692 ! ! D197 D(26,61,63,65) -179.8676 ! ! D198 D(26,61,63,67) -0.0031 ! ! D199 D(62,61,63,65) 0.0262 ! ! D200 D(62,61,63,67) 179.8907 ! ! D201 D(61,62,64,66) 0.01 ! ! D202 D(61,62,64,70) -179.9394 ! ! D203 D(71,62,64,66) 179.8543 ! ! D204 D(71,62,64,70) -0.0951 ! ! D205 D(61,63,65,66) -0.011 ! ! D206 D(61,63,65,68) 179.9533 ! ! D207 D(67,63,65,66) -179.8762 ! ! D208 D(67,63,65,68) 0.0881 ! ! D209 D(62,64,66,65) 0.0042 ! ! D210 D(62,64,66,69) -179.9684 ! ! D211 D(70,64,66,65) 179.9536 ! ! D212 D(70,64,66,69) -0.019 ! ! D213 D(63,65,66,64) -0.0037 ! ! D214 D(63,65,66,69) 179.9689 ! ! D215 D(68,65,66,64) -179.968 ! ! D216 D(68,65,66,69) 0.0046 ! -------------------------------------------------------------------------------- NAtoms= 71 NQM= 71 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 39 16 16 39 16 16 39 39 12 12 AtmWgt= 38.9637079 15.9949146 15.9949146 38.9637079 15.9949146 15.9949146 38.9637079 38.9637079 12.0000000 12.0000000 NucSpn= 3 0 0 3 0 0 3 3 0 0 AtZEff= 22.4200000 5.6000000 5.6000000 22.4200000 5.6000000 5.6000000 22.4200000 22.4200000 3.6000000 3.6000000 NQMom= 5.8500000 0.0000000 0.0000000 5.8500000 0.0000000 0.0000000 5.8500000 5.8500000 0.0000000 0.0000000 NMagM= 0.3914660 0.0000000 0.0000000 0.3914660 0.0000000 0.0000000 0.3914660 0.3914660 0.0000000 0.0000000 AtZNuc= 19.0000000 8.0000000 8.0000000 19.0000000 8.0000000 8.0000000 19.0000000 19.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 0 1 1 1 0 1 1 AtZEff= 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 1 1 1 AtZEff= 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 1 1 1 12 12 1 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 1 0 0 1 1 1 0 AtZEff= 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 12 1 1 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 1 1 1 0 0 1 AtZEff= 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 0 1 1 1 AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 71 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Mon Sep 8 12:17:12 2025, MaxMem= 12079595520 cpu: 19.1 elap: 0.8 (Enter /opt/g16/l202.exe) Symmetry turned off by external request. Stoichiometry C22H41K4O4(2) Framework group C1[X(C22H41K4O4)] Deg. of freedom 207 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 19 0 -3.630376 -0.645287 -0.177716 2 8 0 -3.272927 1.636528 0.967425 3 8 0 -2.264747 0.150163 -2.217711 4 19 0 -1.912928 2.437027 -1.072276 5 8 0 0.253306 1.555481 0.017918 6 8 0 -1.460822 -1.536156 0.917183 7 19 0 -0.098334 -0.723731 -1.129760 8 19 0 -1.107050 0.752908 2.058262 9 6 0 -2.630312 -0.036610 -3.536612 10 6 0 -2.803373 1.319916 -4.248682 11 1 0 -1.860896 1.876798 -4.212128 12 1 0 -3.095104 1.213019 -5.298352 13 1 0 -3.574888 1.906787 -3.738602 14 6 0 -3.963956 -0.804996 -3.625701 15 1 0 -4.286692 -0.975251 -4.657743 16 1 0 -3.859533 -1.779204 -3.136003 17 1 0 -4.748962 -0.239188 -3.112377 18 6 0 -1.553537 -0.844803 -4.287822 19 1 0 -1.426063 -1.821268 -3.808205 20 1 0 -1.806351 -1.012447 -5.339622 21 1 0 -0.598726 -0.309595 -4.247749 22 6 0 -1.310336 -2.769829 1.521784 23 6 0 -2.633430 -3.538500 1.435866 24 1 0 -3.443324 -3.053562 1.989401 25 1 0 -2.929868 -3.758377 0.405645 26 1 0 -2.504857 -4.664949 1.978895 27 6 0 -0.217364 -3.596736 0.819178 28 1 0 0.735631 -3.059133 0.867004 29 1 0 -0.078687 -4.581557 1.276348 30 1 0 -0.485073 -3.740827 -0.233337 31 6 0 -0.930519 -2.612659 3.005976 32 1 0 -0.812035 -3.576163 3.511817 33 1 0 0.014454 -2.064875 3.086322 34 1 0 -1.708850 -2.043914 3.526286 35 6 0 -4.243457 2.354331 1.638779 36 6 0 -3.839614 2.566489 3.111744 37 1 0 -2.888684 3.108333 3.157432 38 1 0 -4.583839 3.136769 3.676656 39 1 0 -3.712069 1.595158 3.602065 40 6 0 -5.590156 1.604211 1.609394 41 1 0 -5.906091 1.456130 0.571169 42 1 0 -5.473834 0.622624 2.081499 43 1 0 -6.386066 2.142303 2.134084 44 6 0 -4.442365 3.736942 0.986674 45 1 0 -3.498952 4.292867 1.011305 46 1 0 -4.744036 3.609935 -0.058504 47 1 0 -5.205604 4.337638 1.491653 48 6 0 1.448163 2.244054 0.095162 49 6 0 2.565942 1.473648 -0.635396 50 1 0 3.530018 1.990964 -0.599679 51 1 0 2.691851 0.486657 -0.177450 52 1 0 2.290317 1.337225 -1.686609 53 6 0 1.314139 3.636355 -0.553338 54 1 0 0.531337 4.205763 -0.040750 55 1 0 2.241927 4.215565 -0.508298 56 1 0 1.031997 3.526086 -1.605934 57 6 0 1.870639 2.433063 1.565985 58 1 0 1.098658 2.996917 2.100982 59 1 0 1.982253 1.453996 2.044386 60 1 0 2.817697 2.972294 1.668812 61 6 0 -2.323753 -5.952386 2.606704 62 6 0 -1.896792 -7.015302 1.830687 63 6 0 -2.581337 -6.076048 3.960462 64 6 0 -1.719744 -8.258809 2.441006 65 6 0 -2.401752 -7.323051 4.562959 66 6 0 -1.972204 -8.409052 3.803050 67 1 0 -2.913820 -5.224358 4.545778 68 1 0 -2.596197 -7.445826 5.622799 69 1 0 -1.833368 -9.375211 4.273812 70 1 0 -1.384869 -9.107463 1.854678 71 1 0 -1.700075 -6.889082 0.770530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1381387 0.0615893 0.0608673 Leave Link 202 at Mon Sep 8 12:17:12 2025, MaxMem= 12079595520 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 11 12 13 15 16 17 19 20 21 24 Centers: 25 26 28 29 30 32 33 34 37 38 Centers: 39 41 42 43 45 46 47 50 51 52 Centers: 54 55 56 58 59 60 67 68 69 70 Centers: 71 S 4 1.00 Exponent= 1.9069169000D+02 Coefficients= 7.0815167000D-04 Exponent= 2.8605532000D+01 Coefficients= 5.4678827000D-03 Exponent= 6.5095943000D+00 Coefficients= 2.7966605000D-02 Exponent= 1.8412455000D+00 Coefficients= 1.0764538000D-01 S 1 1.00 Exponent= 5.9853725000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.1397624000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 8.0316286000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.2920000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 8.3800000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.9200000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 8.4063199228D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.0620000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 6.6200000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.3970000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 9 10 14 18 22 23 27 31 35 36 Centers: 40 44 48 49 53 57 61 62 63 64 Centers: 65 66 S 8 1.00 Exponent= 6.7025071029D+04 Coefficients= 3.8736308501D-05 Exponent= 1.0039986538D+04 Coefficients= 3.0107917575D-04 Exponent= 2.2849316911D+03 Coefficients= 1.5787918095D-03 Exponent= 6.4714122130D+02 Coefficients= 6.6087087195D-03 Exponent= 2.1109472335D+02 Coefficients= 2.3367123250D-02 Exponent= 7.6177643862D+01 Coefficients= 7.0420716898D-02 Exponent= 2.9633839163D+01 Coefficients= 1.7360344953D-01 Exponent= 1.2187785081D+01 Coefficients= 3.2292305648D-01 S 2 1.00 Exponent= 5.3026006299D+01 Coefficients= 7.4897404492D-02 Exponent= 1.5258502776D+01 Coefficients= 7.6136220983D-01 S 1 1.00 Exponent= 5.2403957464D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.2905022379D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.9673283006D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.7599337363D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0739884389D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.4981404899D-02 Coefficients= 1.0000000000D+00 P 5 1.00 Exponent= 1.0512555082D+02 Coefficients= 8.4647553844D-04 Exponent= 2.4884461066D+01 Coefficients= 6.6274038534D-03 Exponent= 7.8637230826D+00 Coefficients= 3.0120390419D-02 Exponent= 2.8407001835D+00 Coefficients= 9.9951435476D-02 Exponent= 1.1227137335D+00 Coefficients= 2.3826299282D-01 P 1 1.00 Exponent= 4.6050725555D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.8937530913D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.5983791611D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8480000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 6.4900000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.2800000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 7.6889830417D-02 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.4190000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 4.8500000000D-01 Coefficients= 1.0000000000D+00 G 1 1.00 Exponent= 1.0110000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 2 3 5 6 S 8 1.00 Exponent= 1.1650646908D+05 Coefficients= 4.0383857939D-05 Exponent= 1.7504349724D+04 Coefficients= 3.1255139004D-04 Exponent= 3.9934513230D+03 Coefficients= 1.6341473495D-03 Exponent= 1.1330063186D+03 Coefficients= 6.8283224757D-03 Exponent= 3.6999569594D+02 Coefficients= 2.4124410221D-02 Exponent= 1.3362074349D+02 Coefficients= 7.2730206154D-02 Exponent= 5.2035643649D+01 Coefficients= 1.7934429892D-01 Exponent= 2.1461939313D+01 Coefficients= 3.3059588895D-01 S 2 1.00 Exponent= 8.9835051252D+01 Coefficients= 9.6468652996D-02 Exponent= 2.6428010844D+01 Coefficients= 9.4117481120D-01 S 1 1.00 Exponent= 9.2822824649D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.0947728533D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.3255349078D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 5.1877230787D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.9772676454D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.9638535104D-02 Coefficients= 1.0000000000D+00 P 5 1.00 Exponent= 1.9115255810D+02 Coefficients= 2.5115697705D-03 Exponent= 4.5233356739D+01 Coefficients= 2.0039240864D-02 Exponent= 1.4353465922D+01 Coefficients= 9.3609064762D-02 Exponent= 5.2422371832D+00 Coefficients= 3.0618127124D-01 Exponent= 2.0792418599D+00 Coefficients= 6.7810501439D-01 P 1 1.00 Exponent= 8.4282371424D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.3617694891D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.2863997974D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 4.3598162776D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 3.7750000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.3000000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.4400000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.2546378695D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 2.6660000000D+00 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 8.5900000000D-01 Coefficients= 1.0000000000D+00 G 1 1.00 Exponent= 1.8460000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 1 4 7 8 S 11 1.00 Exponent= 2.0220751391D+06 Coefficients= 1.0144874011D-05 Exponent= 3.0304465568D+05 Coefficients= 7.8783500963D-05 Exponent= 6.9013938490D+04 Coefficients= 4.1380919674D-04 Exponent= 1.9559244615D+04 Coefficients= 1.7427571893D-03 Exponent= 6.3838934901D+03 Coefficients= 6.3004086126D-03 Exponent= 2.3053502858D+03 Coefficients= 2.0125347032D-02 Exponent= 8.9914418101D+02 Coefficients= 5.6966060520D-02 Exponent= 3.7259500133D+02 Coefficients= 1.3882654093D-01 Exponent= 1.6197635247D+02 Coefficients= 2.7132285414D-01 Exponent= 7.3085553853D+01 Coefficients= 3.6383620662D-01 Exponent= 3.3595644762D+01 Coefficients= 2.4724464776D-01 S 4 1.00 Exponent= 6.8549855365D+02 Coefficients= 4.4367463797D-03 Exponent= 2.1166163373D+02 Coefficients= 4.2502718169D-02 Exponent= 8.0851405131D+01 Coefficients= 1.8467742018D-01 Exponent= 3.5108667236D+01 Coefficients= 2.9353173891D-01 S 1 1.00 Exponent= 1.4409437283D+01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.8697147262D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.2121883687D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.2610484365D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 6.1438946301D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.7264370973D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.7173005207D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.0918397569D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.7055762425D-02 Coefficients= 1.0000000000D+00 P 9 1.00 Exponent= 3.4696649718D+03 Coefficients= 2.1340225970D-04 Exponent= 8.2202356107D+02 Coefficients= 1.8637844836D-03 Exponent= 2.6658406636D+02 Coefficients= 1.0211431546D-02 Exponent= 1.0128048161D+02 Coefficients= 4.0799604728D-02 Exponent= 4.2429490761D+01 Coefficients= 1.2257473393D-01 Exponent= 1.8912083912D+01 Coefficients= 2.6405833679D-01 Exponent= 8.7017779030D+00 Coefficients= 3.8227164575D-01 Exponent= 4.0854567599D+00 Coefficients= 2.9998812383D-01 Exponent= 1.8667286060D+00 Coefficients= 7.8007265591D-02 P 5 1.00 Exponent= 2.7544639057D+01 Coefficients= -5.8222994163D-03 Exponent= 9.2098893609D+00 Coefficients= -2.6787531329D-02 Exponent= 1.7232877425D+00 Coefficients= 3.0666847665D-01 Exponent= 7.7969303735D-01 Coefficients= 6.6927944165D-01 Exponent= 3.4379047862D-01 Coefficients= 6.0376468615D-01 P 1 1.00 Exponent= 1.4346681918D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 6.8000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 3.2000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.5300000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.7000000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 5.1000000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.8000000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 5.4000000000D-02 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 2.6700000000D-01 Coefficients= 1.0000000000D+00 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 19 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 19 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 19 No pseudopotential on this center. 8 19 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 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 1 No pseudopotential on this center. 38 1 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 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 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 1 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 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 11 1.00 0.000000000000 0.2022075139D+07 0.1043901875D-04 0.3030446557D+06 0.8106778289D-04 0.6901393849D+05 0.4258073544D-03 0.1955924461D+05 0.1793287423D-02 0.6383893490D+04 0.6483085307D-02 0.2305350286D+04 0.2070886980D-01 0.8991441810D+03 0.5861775841D-01 0.3725950013D+03 0.1428517360D+00 0.1619763525D+03 0.2791897030D+00 0.7308555385D+02 0.3743854264D+00 0.3359564476D+02 0.2544133629D+00 S 4 1.00 0.000000000000 0.6854985536D+03 0.8922435126D-02 0.2116616337D+03 0.8547428974D-01 0.8085140513D+02 0.3713920427D+00 0.3510866724D+02 0.5903014673D+00 S 1 1.00 0.000000000000 0.1440943728D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.6869714726D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3212188369D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1261048437D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6143894630D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2726437097D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7717300521D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4091839757D-01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1705576243D-01 0.1000000000D+01 P 9 1.00 0.000000000000 0.3469664972D+04 0.2135444538D-03 0.8220235611D+03 0.1865026360D-02 0.2665840664D+03 0.1021823562D-01 0.1012804816D+03 0.4082679030D-01 0.4242949076D+02 0.1226564079D+00 0.1891208391D+02 0.2642342840D+00 0.8701777903D+01 0.3825263608D+00 0.4085456760D+01 0.3001880118D+00 0.1866728606D+01 0.7805924335D-01 P 5 1.00 0.000000000000 0.2754463906D+02 -0.4052868426D-02 0.9209889361D+01 -0.1864664322D-01 0.1723287743D+01 0.2134701254D+00 0.7796930374D+00 0.4658814883D+00 0.3437904786D+00 0.4202770518D+00 P 1 1.00 0.000000000000 0.1434668192D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6800000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3200000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1530000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1700000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5100000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1800000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.5400000000D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.2670000000D+00 0.1000000000D+01 **** 2 0 S 8 1.00 0.000000000000 0.1165064691D+06 0.7198757576D-04 0.1750434972D+05 0.5571487723D-03 0.3993451323D+04 0.2913003168D-02 0.1133006319D+04 0.1217205108D-01 0.3699956959D+03 0.4300376183D-01 0.1336207435D+03 0.1296476239D+00 0.5203564365D+02 0.3196960856D+00 0.2146193931D+02 0.5893145880D+00 S 2 1.00 0.000000000000 0.8983505125D+02 0.9484805276D-01 0.2642801084D+02 0.9253637879D+00 S 1 1.00 0.000000000000 0.9282282465D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4094772853D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1325534908D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5187723079D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1977267645D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.6963853510D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1911525581D+03 0.2535957414D-02 0.4523335674D+02 0.2023382429D-01 0.1435346592D+02 0.9451802000D-01 0.5242237183D+01 0.3091543281D+00 0.2079241860D+01 0.6846894953D+00 P 1 1.00 0.000000000000 0.8428237142D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3361769489D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1286399797D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4359816278D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3775000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1300000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4440000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1254637870D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2666000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.8590000000D+00 0.1000000000D+01 G 1 1.00 0.000000000000 0.1846000000D+01 0.1000000000D+01 **** 3 0 S 8 1.00 0.000000000000 0.1165064691D+06 0.7198757576D-04 0.1750434972D+05 0.5571487723D-03 0.3993451323D+04 0.2913003168D-02 0.1133006319D+04 0.1217205108D-01 0.3699956959D+03 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0.1218778508D+02 0.5917902745D+00 S 2 1.00 0.000000000000 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 S 1 1.00 0.000000000000 0.5240395746D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2290502238D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6967328301D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2759933736D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1073988439D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4498140490D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 P 1 1.00 0.000000000000 0.4605072556D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1893753091D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7598379161D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1848000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6490000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2280000000D+00 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0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 S 2 1.00 0.000000000000 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 S 1 1.00 0.000000000000 0.5240395746D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2290502238D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6967328301D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2759933736D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1073988439D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4498140490D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 P 1 1.00 0.000000000000 0.4605072556D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1893753091D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7598379161D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1848000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6490000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2280000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.7688983042D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1419000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.4850000000D+00 0.1000000000D+01 G 1 1.00 0.000000000000 0.1011000000D+01 0.1000000000D+01 **** 66 0 S 8 1.00 0.000000000000 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 S 2 1.00 0.000000000000 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 S 1 1.00 0.000000000000 0.5240395746D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2290502238D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.6967328301D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2759933736D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1073988439D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4498140490D-01 0.1000000000D+01 P 5 1.00 0.000000000000 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 P 1 1.00 0.000000000000 0.4605072556D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1893753091D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7598379161D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1848000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6490000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2280000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.7688983042D-01 0.1000000000D+01 F 1 1.00 0.000000000000 0.1419000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.4850000000D+00 0.1000000000D+01 G 1 1.00 0.000000000000 0.1011000000D+01 0.1000000000D+01 **** 67 0 S 4 1.00 0.000000000000 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 S 1 1.00 0.000000000000 0.5985372500D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2139762400D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8031628600D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2292000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8380000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8406319923D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2062000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6620000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1397000000D+01 0.1000000000D+01 **** 68 0 S 4 1.00 0.000000000000 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 S 1 1.00 0.000000000000 0.5985372500D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2139762400D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8031628600D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2292000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8380000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8406319923D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2062000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6620000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1397000000D+01 0.1000000000D+01 **** 69 0 S 4 1.00 0.000000000000 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 S 1 1.00 0.000000000000 0.5985372500D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2139762400D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8031628600D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2292000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8380000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8406319923D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2062000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6620000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1397000000D+01 0.1000000000D+01 **** 70 0 S 4 1.00 0.000000000000 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 S 1 1.00 0.000000000000 0.5985372500D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2139762400D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8031628600D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2292000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8380000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8406319923D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2062000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6620000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1397000000D+01 0.1000000000D+01 **** 71 0 S 4 1.00 0.000000000000 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 S 1 1.00 0.000000000000 0.5985372500D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2139762400D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8031628600D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.2292000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8380000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2920000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.8406319923D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2062000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6620000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1397000000D+01 0.1000000000D+01 **** AO basis set (Overlap normalization): Atom K1 Shell 1 S 11 bf 1 - 1 -6.860416316072 -1.219415677708 -0.335833728556 0.2022075139D+07 0.1043901875D-04 0.3030446557D+06 0.8106778289D-04 0.6901393849D+05 0.4258073544D-03 0.1955924461D+05 0.1793287423D-02 0.6383893490D+04 0.6483085307D-02 0.2305350286D+04 0.2070886980D-01 0.8991441810D+03 0.5861775841D-01 0.3725950013D+03 0.1428517360D+00 0.1619763525D+03 0.2791897030D+00 0.7308555385D+02 0.3743854264D+00 0.3359564476D+02 0.2544133629D+00 Atom K1 Shell 2 S 4 bf 2 - 2 -6.860416316072 -1.219415677708 -0.335833728556 0.6854985536D+03 0.8922435126D-02 0.2116616337D+03 0.8547428974D-01 0.8085140513D+02 0.3713920427D+00 0.3510866724D+02 0.5903014673D+00 Atom K1 Shell 3 S 1 bf 3 - 3 -6.860416316072 -1.219415677708 -0.335833728556 0.1440943728D+02 0.1000000000D+01 Atom K1 Shell 4 S 1 bf 4 - 4 -6.860416316072 -1.219415677708 -0.335833728556 0.6869714726D+01 0.1000000000D+01 Atom K1 Shell 5 S 1 bf 5 - 5 -6.860416316072 -1.219415677708 -0.335833728556 0.3212188369D+01 0.1000000000D+01 Atom K1 Shell 6 S 1 bf 6 - 6 -6.860416316072 -1.219415677708 -0.335833728556 0.1261048437D+01 0.1000000000D+01 Atom K1 Shell 7 S 1 bf 7 - 7 -6.860416316072 -1.219415677708 -0.335833728556 0.6143894630D+00 0.1000000000D+01 Atom K1 Shell 8 S 1 bf 8 - 8 -6.860416316072 -1.219415677708 -0.335833728556 0.2726437097D+00 0.1000000000D+01 Atom K1 Shell 9 S 1 bf 9 - 9 -6.860416316072 -1.219415677708 -0.335833728556 0.7717300521D-01 0.1000000000D+01 Atom K1 Shell 10 S 1 bf 10 - 10 -6.860416316072 -1.219415677708 -0.335833728556 0.4091839757D-01 0.1000000000D+01 Atom K1 Shell 11 S 1 bf 11 - 11 -6.860416316072 -1.219415677708 -0.335833728556 0.1705576243D-01 0.1000000000D+01 Atom K1 Shell 12 P 9 bf 12 - 14 -6.860416316072 -1.219415677708 -0.335833728556 0.3469664972D+04 0.2135444538D-03 0.8220235611D+03 0.1865026360D-02 0.2665840664D+03 0.1021823562D-01 0.1012804816D+03 0.4082679030D-01 0.4242949076D+02 0.1226564079D+00 0.1891208391D+02 0.2642342840D+00 0.8701777903D+01 0.3825263608D+00 0.4085456760D+01 0.3001880118D+00 0.1866728606D+01 0.7805924335D-01 Atom K1 Shell 13 P 5 bf 15 - 17 -6.860416316072 -1.219415677708 -0.335833728556 0.2754463906D+02 -0.4052868426D-02 0.9209889361D+01 -0.1864664322D-01 0.1723287743D+01 0.2134701254D+00 0.7796930374D+00 0.4658814883D+00 0.3437904786D+00 0.4202770518D+00 Atom K1 Shell 14 P 1 bf 18 - 20 -6.860416316072 -1.219415677708 -0.335833728556 0.1434668192D+00 0.1000000000D+01 Atom K1 Shell 15 P 1 bf 21 - 23 -6.860416316072 -1.219415677708 -0.335833728556 0.6800000000D-01 0.1000000000D+01 Atom K1 Shell 16 P 1 bf 24 - 26 -6.860416316072 -1.219415677708 -0.335833728556 0.3200000000D-01 0.1000000000D+01 Atom K1 Shell 17 P 1 bf 27 - 29 -6.860416316072 -1.219415677708 -0.335833728556 0.1530000000D-01 0.1000000000D+01 Atom K1 Shell 18 D 1 bf 30 - 34 -6.860416316072 -1.219415677708 -0.335833728556 0.1700000000D+01 0.1000000000D+01 Atom K1 Shell 19 D 1 bf 35 - 39 -6.860416316072 -1.219415677708 -0.335833728556 0.5100000000D+00 0.1000000000D+01 Atom K1 Shell 20 D 1 bf 40 - 44 -6.860416316072 -1.219415677708 -0.335833728556 0.1800000000D+00 0.1000000000D+01 Atom K1 Shell 21 D 1 bf 45 - 49 -6.860416316072 -1.219415677708 -0.335833728556 0.5400000000D-01 0.1000000000D+01 Atom K1 Shell 22 F 1 bf 50 - 56 -6.860416316072 -1.219415677708 -0.335833728556 0.2670000000D+00 0.1000000000D+01 Atom O2 Shell 23 S 8 bf 57 - 57 -6.184935247768 3.092589307618 1.828168921518 0.1165064691D+06 0.7198757576D-04 0.1750434972D+05 0.5571487723D-03 0.3993451323D+04 0.2913003168D-02 0.1133006319D+04 0.1217205108D-01 0.3699956959D+03 0.4300376183D-01 0.1336207435D+03 0.1296476239D+00 0.5203564365D+02 0.3196960856D+00 0.2146193931D+02 0.5893145880D+00 Atom O2 Shell 24 S 2 bf 58 - 58 -6.184935247768 3.092589307618 1.828168921518 0.8983505125D+02 0.9484805276D-01 0.2642801084D+02 0.9253637879D+00 Atom O2 Shell 25 S 1 bf 59 - 59 -6.184935247768 3.092589307618 1.828168921518 0.9282282465D+01 0.1000000000D+01 Atom O2 Shell 26 S 1 bf 60 - 60 -6.184935247768 3.092589307618 1.828168921518 0.4094772853D+01 0.1000000000D+01 Atom O2 Shell 27 S 1 bf 61 - 61 -6.184935247768 3.092589307618 1.828168921518 0.1325534908D+01 0.1000000000D+01 Atom O2 Shell 28 S 1 bf 62 - 62 -6.184935247768 3.092589307618 1.828168921518 0.5187723079D+00 0.1000000000D+01 Atom O2 Shell 29 S 1 bf 63 - 63 -6.184935247768 3.092589307618 1.828168921518 0.1977267645D+00 0.1000000000D+01 Atom O2 Shell 30 S 1 bf 64 - 64 -6.184935247768 3.092589307618 1.828168921518 0.6963853510D-01 0.1000000000D+01 Atom O2 Shell 31 P 5 bf 65 - 67 -6.184935247768 3.092589307618 1.828168921518 0.1911525581D+03 0.2535957414D-02 0.4523335674D+02 0.2023382429D-01 0.1435346592D+02 0.9451802000D-01 0.5242237183D+01 0.3091543281D+00 0.2079241860D+01 0.6846894953D+00 Atom O2 Shell 32 P 1 bf 68 - 70 -6.184935247768 3.092589307618 1.828168921518 0.8428237142D+00 0.1000000000D+01 Atom O2 Shell 33 P 1 bf 71 - 73 -6.184935247768 3.092589307618 1.828168921518 0.3361769489D+00 0.1000000000D+01 Atom O2 Shell 34 P 1 bf 74 - 76 -6.184935247768 3.092589307618 1.828168921518 0.1286399797D+00 0.1000000000D+01 Atom O2 Shell 35 P 1 bf 77 - 79 -6.184935247768 3.092589307618 1.828168921518 0.4359816278D-01 0.1000000000D+01 Atom O2 Shell 36 D 1 bf 80 - 84 -6.184935247768 3.092589307618 1.828168921518 0.3775000000D+01 0.1000000000D+01 Atom O2 Shell 37 D 1 bf 85 - 89 -6.184935247768 3.092589307618 1.828168921518 0.1300000000D+01 0.1000000000D+01 Atom O2 Shell 38 D 1 bf 90 - 94 -6.184935247768 3.092589307618 1.828168921518 0.4440000000D+00 0.1000000000D+01 Atom O2 Shell 39 D 1 bf 95 - 99 -6.184935247768 3.092589307618 1.828168921518 0.1254637870D+00 0.1000000000D+01 Atom O2 Shell 40 F 1 bf 100 - 106 -6.184935247768 3.092589307618 1.828168921518 0.2666000000D+01 0.1000000000D+01 Atom O2 Shell 41 F 1 bf 107 - 113 -6.184935247768 3.092589307618 1.828168921518 0.8590000000D+00 0.1000000000D+01 Atom O2 Shell 42 G 1 bf 114 - 122 -6.184935247768 3.092589307618 1.828168921518 0.1846000000D+01 0.1000000000D+01 Atom O3 Shell 43 S 8 bf 123 - 123 -4.279751169470 0.283766764547 -4.190865700378 0.1165064691D+06 0.7198757576D-04 0.1750434972D+05 0.5571487723D-03 0.3993451323D+04 0.2913003168D-02 0.1133006319D+04 0.1217205108D-01 0.3699956959D+03 0.4300376183D-01 0.1336207435D+03 0.1296476239D+00 0.5203564365D+02 0.3196960856D+00 0.2146193931D+02 0.5893145880D+00 Atom O3 Shell 44 S 2 bf 124 - 124 -4.279751169470 0.283766764547 -4.190865700378 0.8983505125D+02 0.9484805276D-01 0.2642801084D+02 0.9253637879D+00 Atom O3 Shell 45 S 1 bf 125 - 125 -4.279751169470 0.283766764547 -4.190865700378 0.9282282465D+01 0.1000000000D+01 Atom O3 Shell 46 S 1 bf 126 - 126 -4.279751169470 0.283766764547 -4.190865700378 0.4094772853D+01 0.1000000000D+01 Atom O3 Shell 47 S 1 bf 127 - 127 -4.279751169470 0.283766764547 -4.190865700378 0.1325534908D+01 0.1000000000D+01 Atom O3 Shell 48 S 1 bf 128 - 128 -4.279751169470 0.283766764547 -4.190865700378 0.5187723079D+00 0.1000000000D+01 Atom O3 Shell 49 S 1 bf 129 - 129 -4.279751169470 0.283766764547 -4.190865700378 0.1977267645D+00 0.1000000000D+01 Atom O3 Shell 50 S 1 bf 130 - 130 -4.279751169470 0.283766764547 -4.190865700378 0.6963853510D-01 0.1000000000D+01 Atom O3 Shell 51 P 5 bf 131 - 133 -4.279751169470 0.283766764547 -4.190865700378 0.1911525581D+03 0.2535957414D-02 0.4523335674D+02 0.2023382429D-01 0.1435346592D+02 0.9451802000D-01 0.5242237183D+01 0.3091543281D+00 0.2079241860D+01 0.6846894953D+00 Atom O3 Shell 52 P 1 bf 134 - 136 -4.279751169470 0.283766764547 -4.190865700378 0.8428237142D+00 0.1000000000D+01 Atom O3 Shell 53 P 1 bf 137 - 139 -4.279751169470 0.283766764547 -4.190865700378 0.3361769489D+00 0.1000000000D+01 Atom O3 Shell 54 P 1 bf 140 - 142 -4.279751169470 0.283766764547 -4.190865700378 0.1286399797D+00 0.1000000000D+01 Atom O3 Shell 55 P 1 bf 143 - 145 -4.279751169470 0.283766764547 -4.190865700378 0.4359816278D-01 0.1000000000D+01 Atom O3 Shell 56 D 1 bf 146 - 150 -4.279751169470 0.283766764547 -4.190865700378 0.3775000000D+01 0.1000000000D+01 Atom O3 Shell 57 D 1 bf 151 - 155 -4.279751169470 0.283766764547 -4.190865700378 0.1300000000D+01 0.1000000000D+01 Atom O3 Shell 58 D 1 bf 156 - 160 -4.279751169470 0.283766764547 -4.190865700378 0.4440000000D+00 0.1000000000D+01 Atom O3 Shell 59 D 1 bf 161 - 165 -4.279751169470 0.283766764547 -4.190865700378 0.1254637870D+00 0.1000000000D+01 Atom O3 Shell 60 F 1 bf 166 - 172 -4.279751169470 0.283766764547 -4.190865700378 0.2666000000D+01 0.1000000000D+01 Atom O3 Shell 61 F 1 bf 173 - 179 -4.279751169470 0.283766764547 -4.190865700378 0.8590000000D+00 0.1000000000D+01 Atom O3 Shell 62 G 1 bf 180 - 188 -4.279751169470 0.283766764547 -4.190865700378 0.1846000000D+01 0.1000000000D+01 Atom K4 Shell 63 S 11 bf 189 - 189 -3.614909178570 4.605313039721 -2.026307234536 0.2022075139D+07 0.1043901875D-04 0.3030446557D+06 0.8106778289D-04 0.6901393849D+05 0.4258073544D-03 0.1955924461D+05 0.1793287423D-02 0.6383893490D+04 0.6483085307D-02 0.2305350286D+04 0.2070886980D-01 0.8991441810D+03 0.5861775841D-01 0.3725950013D+03 0.1428517360D+00 0.1619763525D+03 0.2791897030D+00 0.7308555385D+02 0.3743854264D+00 0.3359564476D+02 0.2544133629D+00 Atom K4 Shell 64 S 4 bf 190 - 190 -3.614909178570 4.605313039721 -2.026307234536 0.6854985536D+03 0.8922435126D-02 0.2116616337D+03 0.8547428974D-01 0.8085140513D+02 0.3713920427D+00 0.3510866724D+02 0.5903014673D+00 Atom K4 Shell 65 S 1 bf 191 - 191 -3.614909178570 4.605313039721 -2.026307234536 0.1440943728D+02 0.1000000000D+01 Atom K4 Shell 66 S 1 bf 192 - 192 -3.614909178570 4.605313039721 -2.026307234536 0.6869714726D+01 0.1000000000D+01 Atom K4 Shell 67 S 1 bf 193 - 193 -3.614909178570 4.605313039721 -2.026307234536 0.3212188369D+01 0.1000000000D+01 Atom K4 Shell 68 S 1 bf 194 - 194 -3.614909178570 4.605313039721 -2.026307234536 0.1261048437D+01 0.1000000000D+01 Atom K4 Shell 69 S 1 bf 195 - 195 -3.614909178570 4.605313039721 -2.026307234536 0.6143894630D+00 0.1000000000D+01 Atom K4 Shell 70 S 1 bf 196 - 196 -3.614909178570 4.605313039721 -2.026307234536 0.2726437097D+00 0.1000000000D+01 Atom K4 Shell 71 S 1 bf 197 - 197 -3.614909178570 4.605313039721 -2.026307234536 0.7717300521D-01 0.1000000000D+01 Atom K4 Shell 72 S 1 bf 198 - 198 -3.614909178570 4.605313039721 -2.026307234536 0.4091839757D-01 0.1000000000D+01 Atom K4 Shell 73 S 1 bf 199 - 199 -3.614909178570 4.605313039721 -2.026307234536 0.1705576243D-01 0.1000000000D+01 Atom K4 Shell 74 P 9 bf 200 - 202 -3.614909178570 4.605313039721 -2.026307234536 0.3469664972D+04 0.2135444538D-03 0.8220235611D+03 0.1865026360D-02 0.2665840664D+03 0.1021823562D-01 0.1012804816D+03 0.4082679030D-01 0.4242949076D+02 0.1226564079D+00 0.1891208391D+02 0.2642342840D+00 0.8701777903D+01 0.3825263608D+00 0.4085456760D+01 0.3001880118D+00 0.1866728606D+01 0.7805924335D-01 Atom K4 Shell 75 P 5 bf 203 - 205 -3.614909178570 4.605313039721 -2.026307234536 0.2754463906D+02 -0.4052868426D-02 0.9209889361D+01 -0.1864664322D-01 0.1723287743D+01 0.2134701254D+00 0.7796930374D+00 0.4658814883D+00 0.3437904786D+00 0.4202770518D+00 Atom K4 Shell 76 P 1 bf 206 - 208 -3.614909178570 4.605313039721 -2.026307234536 0.1434668192D+00 0.1000000000D+01 Atom K4 Shell 77 P 1 bf 209 - 211 -3.614909178570 4.605313039721 -2.026307234536 0.6800000000D-01 0.1000000000D+01 Atom K4 Shell 78 P 1 bf 212 - 214 -3.614909178570 4.605313039721 -2.026307234536 0.3200000000D-01 0.1000000000D+01 Atom K4 Shell 79 P 1 bf 215 - 217 -3.614909178570 4.605313039721 -2.026307234536 0.1530000000D-01 0.1000000000D+01 Atom K4 Shell 80 D 1 bf 218 - 222 -3.614909178570 4.605313039721 -2.026307234536 0.1700000000D+01 0.1000000000D+01 Atom K4 Shell 81 D 1 bf 223 - 227 -3.614909178570 4.605313039721 -2.026307234536 0.5100000000D+00 0.1000000000D+01 Atom K4 Shell 82 D 1 bf 228 - 232 -3.614909178570 4.605313039721 -2.026307234536 0.1800000000D+00 0.1000000000D+01 Atom K4 Shell 83 D 1 bf 233 - 237 -3.614909178570 4.605313039721 -2.026307234536 0.5400000000D-01 0.1000000000D+01 Atom K4 Shell 84 F 1 bf 238 - 244 -3.614909178570 4.605313039721 -2.026307234536 0.2670000000D+00 0.1000000000D+01 Atom O5 Shell 85 S 8 bf 245 - 245 0.478678373557 2.939432535336 0.033859895278 0.1165064691D+06 0.7198757576D-04 0.1750434972D+05 0.5571487723D-03 0.3993451323D+04 0.2913003168D-02 0.1133006319D+04 0.1217205108D-01 0.3699956959D+03 0.4300376183D-01 0.1336207435D+03 0.1296476239D+00 0.5203564365D+02 0.3196960856D+00 0.2146193931D+02 0.5893145880D+00 Atom O5 Shell 86 S 2 bf 246 - 246 0.478678373557 2.939432535336 0.033859895278 0.8983505125D+02 0.9484805276D-01 0.2642801084D+02 0.9253637879D+00 Atom O5 Shell 87 S 1 bf 247 - 247 0.478678373557 2.939432535336 0.033859895278 0.9282282465D+01 0.1000000000D+01 Atom O5 Shell 88 S 1 bf 248 - 248 0.478678373557 2.939432535336 0.033859895278 0.4094772853D+01 0.1000000000D+01 Atom O5 Shell 89 S 1 bf 249 - 249 0.478678373557 2.939432535336 0.033859895278 0.1325534908D+01 0.1000000000D+01 Atom O5 Shell 90 S 1 bf 250 - 250 0.478678373557 2.939432535336 0.033859895278 0.5187723079D+00 0.1000000000D+01 Atom O5 Shell 91 S 1 bf 251 - 251 0.478678373557 2.939432535336 0.033859895278 0.1977267645D+00 0.1000000000D+01 Atom O5 Shell 92 S 1 bf 252 - 252 0.478678373557 2.939432535336 0.033859895278 0.6963853510D-01 0.1000000000D+01 Atom O5 Shell 93 P 5 bf 253 - 255 0.478678373557 2.939432535336 0.033859895278 0.1911525581D+03 0.2535957414D-02 0.4523335674D+02 0.2023382429D-01 0.1435346592D+02 0.9451802000D-01 0.5242237183D+01 0.3091543281D+00 0.2079241860D+01 0.6846894953D+00 Atom O5 Shell 94 P 1 bf 256 - 258 0.478678373557 2.939432535336 0.033859895278 0.8428237142D+00 0.1000000000D+01 Atom O5 Shell 95 P 1 bf 259 - 261 0.478678373557 2.939432535336 0.033859895278 0.3361769489D+00 0.1000000000D+01 Atom O5 Shell 96 P 1 bf 262 - 264 0.478678373557 2.939432535336 0.033859895278 0.1286399797D+00 0.1000000000D+01 Atom O5 Shell 97 P 1 bf 265 - 267 0.478678373557 2.939432535336 0.033859895278 0.4359816278D-01 0.1000000000D+01 Atom O5 Shell 98 D 1 bf 268 - 272 0.478678373557 2.939432535336 0.033859895278 0.3775000000D+01 0.1000000000D+01 Atom O5 Shell 99 D 1 bf 273 - 277 0.478678373557 2.939432535336 0.033859895278 0.1300000000D+01 0.1000000000D+01 Atom O5 Shell 100 D 1 bf 278 - 282 0.478678373557 2.939432535336 0.033859895278 0.4440000000D+00 0.1000000000D+01 Atom O5 Shell 101 D 1 bf 283 - 287 0.478678373557 2.939432535336 0.033859895278 0.1254637870D+00 0.1000000000D+01 Atom O5 Shell 102 F 1 bf 288 - 294 0.478678373557 2.939432535336 0.033859895278 0.2666000000D+01 0.1000000000D+01 Atom O5 Shell 103 F 1 bf 295 - 301 0.478678373557 2.939432535336 0.033859895278 0.8590000000D+00 0.1000000000D+01 Atom O5 Shell 104 G 1 bf 302 - 310 0.478678373557 2.939432535336 0.033859895278 0.1846000000D+01 0.1000000000D+01 Atom O6 Shell 105 S 8 bf 311 - 311 -2.760552935837 -2.902913847674 1.733223861603 0.1165064691D+06 0.7198757576D-04 0.1750434972D+05 0.5571487723D-03 0.3993451323D+04 0.2913003168D-02 0.1133006319D+04 0.1217205108D-01 0.3699956959D+03 0.4300376183D-01 0.1336207435D+03 0.1296476239D+00 0.5203564365D+02 0.3196960856D+00 0.2146193931D+02 0.5893145880D+00 Atom O6 Shell 106 S 2 bf 312 - 312 -2.760552935837 -2.902913847674 1.733223861603 0.8983505125D+02 0.9484805276D-01 0.2642801084D+02 0.9253637879D+00 Atom O6 Shell 107 S 1 bf 313 - 313 -2.760552935837 -2.902913847674 1.733223861603 0.9282282465D+01 0.1000000000D+01 Atom O6 Shell 108 S 1 bf 314 - 314 -2.760552935837 -2.902913847674 1.733223861603 0.4094772853D+01 0.1000000000D+01 Atom O6 Shell 109 S 1 bf 315 - 315 -2.760552935837 -2.902913847674 1.733223861603 0.1325534908D+01 0.1000000000D+01 Atom O6 Shell 110 S 1 bf 316 - 316 -2.760552935837 -2.902913847674 1.733223861603 0.5187723079D+00 0.1000000000D+01 Atom O6 Shell 111 S 1 bf 317 - 317 -2.760552935837 -2.902913847674 1.733223861603 0.1977267645D+00 0.1000000000D+01 Atom O6 Shell 112 S 1 bf 318 - 318 -2.760552935837 -2.902913847674 1.733223861603 0.6963853510D-01 0.1000000000D+01 Atom O6 Shell 113 P 5 bf 319 - 321 -2.760552935837 -2.902913847674 1.733223861603 0.1911525581D+03 0.2535957414D-02 0.4523335674D+02 0.2023382429D-01 0.1435346592D+02 0.9451802000D-01 0.5242237183D+01 0.3091543281D+00 0.2079241860D+01 0.6846894953D+00 Atom O6 Shell 114 P 1 bf 322 - 324 -2.760552935837 -2.902913847674 1.733223861603 0.8428237142D+00 0.1000000000D+01 Atom O6 Shell 115 P 1 bf 325 - 327 -2.760552935837 -2.902913847674 1.733223861603 0.3361769489D+00 0.1000000000D+01 Atom O6 Shell 116 P 1 bf 328 - 330 -2.760552935837 -2.902913847674 1.733223861603 0.1286399797D+00 0.1000000000D+01 Atom O6 Shell 117 P 1 bf 331 - 333 -2.760552935837 -2.902913847674 1.733223861603 0.4359816278D-01 0.1000000000D+01 Atom O6 Shell 118 D 1 bf 334 - 338 -2.760552935837 -2.902913847674 1.733223861603 0.3775000000D+01 0.1000000000D+01 Atom O6 Shell 119 D 1 bf 339 - 343 -2.760552935837 -2.902913847674 1.733223861603 0.1300000000D+01 0.1000000000D+01 Atom O6 Shell 120 D 1 bf 344 - 348 -2.760552935837 -2.902913847674 1.733223861603 0.4440000000D+00 0.1000000000D+01 Atom O6 Shell 121 D 1 bf 349 - 353 -2.760552935837 -2.902913847674 1.733223861603 0.1254637870D+00 0.1000000000D+01 Atom O6 Shell 122 F 1 bf 354 - 360 -2.760552935837 -2.902913847674 1.733223861603 0.2666000000D+01 0.1000000000D+01 Atom O6 Shell 123 F 1 bf 361 - 367 -2.760552935837 -2.902913847674 1.733223861603 0.8590000000D+00 0.1000000000D+01 Atom O6 Shell 124 G 1 bf 368 - 376 -2.760552935837 -2.902913847674 1.733223861603 0.1846000000D+01 0.1000000000D+01 Atom K7 Shell 125 S 11 bf 377 - 377 -0.185824075473 -1.367652594663 -2.134936339345 0.2022075139D+07 0.1043901875D-04 0.3030446557D+06 0.8106778289D-04 0.6901393849D+05 0.4258073544D-03 0.1955924461D+05 0.1793287423D-02 0.6383893490D+04 0.6483085307D-02 0.2305350286D+04 0.2070886980D-01 0.8991441810D+03 0.5861775841D-01 0.3725950013D+03 0.1428517360D+00 0.1619763525D+03 0.2791897030D+00 0.7308555385D+02 0.3743854264D+00 0.3359564476D+02 0.2544133629D+00 Atom K7 Shell 126 S 4 bf 378 - 378 -0.185824075473 -1.367652594663 -2.134936339345 0.6854985536D+03 0.8922435126D-02 0.2116616337D+03 0.8547428974D-01 0.8085140513D+02 0.3713920427D+00 0.3510866724D+02 0.5903014673D+00 Atom K7 Shell 127 S 1 bf 379 - 379 -0.185824075473 -1.367652594663 -2.134936339345 0.1440943728D+02 0.1000000000D+01 Atom K7 Shell 128 S 1 bf 380 - 380 -0.185824075473 -1.367652594663 -2.134936339345 0.6869714726D+01 0.1000000000D+01 Atom K7 Shell 129 S 1 bf 381 - 381 -0.185824075473 -1.367652594663 -2.134936339345 0.3212188369D+01 0.1000000000D+01 Atom K7 Shell 130 S 1 bf 382 - 382 -0.185824075473 -1.367652594663 -2.134936339345 0.1261048437D+01 0.1000000000D+01 Atom K7 Shell 131 S 1 bf 383 - 383 -0.185824075473 -1.367652594663 -2.134936339345 0.6143894630D+00 0.1000000000D+01 Atom K7 Shell 132 S 1 bf 384 - 384 -0.185824075473 -1.367652594663 -2.134936339345 0.2726437097D+00 0.1000000000D+01 Atom K7 Shell 133 S 1 bf 385 - 385 -0.185824075473 -1.367652594663 -2.134936339345 0.7717300521D-01 0.1000000000D+01 Atom K7 Shell 134 S 1 bf 386 - 386 -0.185824075473 -1.367652594663 -2.134936339345 0.4091839757D-01 0.1000000000D+01 Atom K7 Shell 135 S 1 bf 387 - 387 -0.185824075473 -1.367652594663 -2.134936339345 0.1705576243D-01 0.1000000000D+01 Atom K7 Shell 136 P 9 bf 388 - 390 -0.185824075473 -1.367652594663 -2.134936339345 0.3469664972D+04 0.2135444538D-03 0.8220235611D+03 0.1865026360D-02 0.2665840664D+03 0.1021823562D-01 0.1012804816D+03 0.4082679030D-01 0.4242949076D+02 0.1226564079D+00 0.1891208391D+02 0.2642342840D+00 0.8701777903D+01 0.3825263608D+00 0.4085456760D+01 0.3001880118D+00 0.1866728606D+01 0.7805924335D-01 Atom K7 Shell 137 P 5 bf 391 - 393 -0.185824075473 -1.367652594663 -2.134936339345 0.2754463906D+02 -0.4052868426D-02 0.9209889361D+01 -0.1864664322D-01 0.1723287743D+01 0.2134701254D+00 0.7796930374D+00 0.4658814883D+00 0.3437904786D+00 0.4202770518D+00 Atom K7 Shell 138 P 1 bf 394 - 396 -0.185824075473 -1.367652594663 -2.134936339345 0.1434668192D+00 0.1000000000D+01 Atom K7 Shell 139 P 1 bf 397 - 399 -0.185824075473 -1.367652594663 -2.134936339345 0.6800000000D-01 0.1000000000D+01 Atom K7 Shell 140 P 1 bf 400 - 402 -0.185824075473 -1.367652594663 -2.134936339345 0.3200000000D-01 0.1000000000D+01 Atom K7 Shell 141 P 1 bf 403 - 405 -0.185824075473 -1.367652594663 -2.134936339345 0.1530000000D-01 0.1000000000D+01 Atom K7 Shell 142 D 1 bf 406 - 410 -0.185824075473 -1.367652594663 -2.134936339345 0.1700000000D+01 0.1000000000D+01 Atom K7 Shell 143 D 1 bf 411 - 415 -0.185824075473 -1.367652594663 -2.134936339345 0.5100000000D+00 0.1000000000D+01 Atom K7 Shell 144 D 1 bf 416 - 420 -0.185824075473 -1.367652594663 -2.134936339345 0.1800000000D+00 0.1000000000D+01 Atom K7 Shell 145 D 1 bf 421 - 425 -0.185824075473 -1.367652594663 -2.134936339345 0.5400000000D-01 0.1000000000D+01 Atom K7 Shell 146 F 1 bf 426 - 432 -0.185824075473 -1.367652594663 -2.134936339345 0.2670000000D+00 0.1000000000D+01 Atom K8 Shell 147 S 11 bf 433 - 433 -2.092021599723 1.422789940322 3.889551603858 0.2022075139D+07 0.1043901875D-04 0.3030446557D+06 0.8106778289D-04 0.6901393849D+05 0.4258073544D-03 0.1955924461D+05 0.1793287423D-02 0.6383893490D+04 0.6483085307D-02 0.2305350286D+04 0.2070886980D-01 0.8991441810D+03 0.5861775841D-01 0.3725950013D+03 0.1428517360D+00 0.1619763525D+03 0.2791897030D+00 0.7308555385D+02 0.3743854264D+00 0.3359564476D+02 0.2544133629D+00 Atom K8 Shell 148 S 4 bf 434 - 434 -2.092021599723 1.422789940322 3.889551603858 0.6854985536D+03 0.8922435126D-02 0.2116616337D+03 0.8547428974D-01 0.8085140513D+02 0.3713920427D+00 0.3510866724D+02 0.5903014673D+00 Atom K8 Shell 149 S 1 bf 435 - 435 -2.092021599723 1.422789940322 3.889551603858 0.1440943728D+02 0.1000000000D+01 Atom K8 Shell 150 S 1 bf 436 - 436 -2.092021599723 1.422789940322 3.889551603858 0.6869714726D+01 0.1000000000D+01 Atom K8 Shell 151 S 1 bf 437 - 437 -2.092021599723 1.422789940322 3.889551603858 0.3212188369D+01 0.1000000000D+01 Atom K8 Shell 152 S 1 bf 438 - 438 -2.092021599723 1.422789940322 3.889551603858 0.1261048437D+01 0.1000000000D+01 Atom K8 Shell 153 S 1 bf 439 - 439 -2.092021599723 1.422789940322 3.889551603858 0.6143894630D+00 0.1000000000D+01 Atom K8 Shell 154 S 1 bf 440 - 440 -2.092021599723 1.422789940322 3.889551603858 0.2726437097D+00 0.1000000000D+01 Atom K8 Shell 155 S 1 bf 441 - 441 -2.092021599723 1.422789940322 3.889551603858 0.7717300521D-01 0.1000000000D+01 Atom K8 Shell 156 S 1 bf 442 - 442 -2.092021599723 1.422789940322 3.889551603858 0.4091839757D-01 0.1000000000D+01 Atom K8 Shell 157 S 1 bf 443 - 443 -2.092021599723 1.422789940322 3.889551603858 0.1705576243D-01 0.1000000000D+01 Atom K8 Shell 158 P 9 bf 444 - 446 -2.092021599723 1.422789940322 3.889551603858 0.3469664972D+04 0.2135444538D-03 0.8220235611D+03 0.1865026360D-02 0.2665840664D+03 0.1021823562D-01 0.1012804816D+03 0.4082679030D-01 0.4242949076D+02 0.1226564079D+00 0.1891208391D+02 0.2642342840D+00 0.8701777903D+01 0.3825263608D+00 0.4085456760D+01 0.3001880118D+00 0.1866728606D+01 0.7805924335D-01 Atom K8 Shell 159 P 5 bf 447 - 449 -2.092021599723 1.422789940322 3.889551603858 0.2754463906D+02 -0.4052868426D-02 0.9209889361D+01 -0.1864664322D-01 0.1723287743D+01 0.2134701254D+00 0.7796930374D+00 0.4658814883D+00 0.3437904786D+00 0.4202770518D+00 Atom K8 Shell 160 P 1 bf 450 - 452 -2.092021599723 1.422789940322 3.889551603858 0.1434668192D+00 0.1000000000D+01 Atom K8 Shell 161 P 1 bf 453 - 455 -2.092021599723 1.422789940322 3.889551603858 0.6800000000D-01 0.1000000000D+01 Atom K8 Shell 162 P 1 bf 456 - 458 -2.092021599723 1.422789940322 3.889551603858 0.3200000000D-01 0.1000000000D+01 Atom K8 Shell 163 P 1 bf 459 - 461 -2.092021599723 1.422789940322 3.889551603858 0.1530000000D-01 0.1000000000D+01 Atom K8 Shell 164 D 1 bf 462 - 466 -2.092021599723 1.422789940322 3.889551603858 0.1700000000D+01 0.1000000000D+01 Atom K8 Shell 165 D 1 bf 467 - 471 -2.092021599723 1.422789940322 3.889551603858 0.5100000000D+00 0.1000000000D+01 Atom K8 Shell 166 D 1 bf 472 - 476 -2.092021599723 1.422789940322 3.889551603858 0.1800000000D+00 0.1000000000D+01 Atom K8 Shell 167 D 1 bf 477 - 481 -2.092021599723 1.422789940322 3.889551603858 0.5400000000D-01 0.1000000000D+01 Atom K8 Shell 168 F 1 bf 482 - 488 -2.092021599723 1.422789940322 3.889551603858 0.2670000000D+00 0.1000000000D+01 Atom C9 Shell 169 S 8 bf 489 - 489 -4.970570176176 -0.069183660459 -6.683228384653 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C9 Shell 170 S 2 bf 490 - 490 -4.970570176176 -0.069183660459 -6.683228384653 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C9 Shell 171 S 1 bf 491 - 491 -4.970570176176 -0.069183660459 -6.683228384653 0.5240395746D+01 0.1000000000D+01 Atom C9 Shell 172 S 1 bf 492 - 492 -4.970570176176 -0.069183660459 -6.683228384653 0.2290502238D+01 0.1000000000D+01 Atom C9 Shell 173 S 1 bf 493 - 493 -4.970570176176 -0.069183660459 -6.683228384653 0.6967328301D+00 0.1000000000D+01 Atom C9 Shell 174 S 1 bf 494 - 494 -4.970570176176 -0.069183660459 -6.683228384653 0.2759933736D+00 0.1000000000D+01 Atom C9 Shell 175 S 1 bf 495 - 495 -4.970570176176 -0.069183660459 -6.683228384653 0.1073988439D+00 0.1000000000D+01 Atom C9 Shell 176 S 1 bf 496 - 496 -4.970570176176 -0.069183660459 -6.683228384653 0.4498140490D-01 0.1000000000D+01 Atom C9 Shell 177 P 5 bf 497 - 499 -4.970570176176 -0.069183660459 -6.683228384653 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C9 Shell 178 P 1 bf 500 - 502 -4.970570176176 -0.069183660459 -6.683228384653 0.4605072556D+00 0.1000000000D+01 Atom C9 Shell 179 P 1 bf 503 - 505 -4.970570176176 -0.069183660459 -6.683228384653 0.1893753091D+00 0.1000000000D+01 Atom C9 Shell 180 P 1 bf 506 - 508 -4.970570176176 -0.069183660459 -6.683228384653 0.7598379161D-01 0.1000000000D+01 Atom C9 Shell 181 D 1 bf 509 - 513 -4.970570176176 -0.069183660459 -6.683228384653 0.1848000000D+01 0.1000000000D+01 Atom C9 Shell 182 D 1 bf 514 - 518 -4.970570176176 -0.069183660459 -6.683228384653 0.6490000000D+00 0.1000000000D+01 Atom C9 Shell 183 D 1 bf 519 - 523 -4.970570176176 -0.069183660459 -6.683228384653 0.2280000000D+00 0.1000000000D+01 Atom C9 Shell 184 D 1 bf 524 - 528 -4.970570176176 -0.069183660459 -6.683228384653 0.7688983042D-01 0.1000000000D+01 Atom C9 Shell 185 F 1 bf 529 - 535 -4.970570176176 -0.069183660459 -6.683228384653 0.1419000000D+01 0.1000000000D+01 Atom C9 Shell 186 F 1 bf 536 - 542 -4.970570176176 -0.069183660459 -6.683228384653 0.4850000000D+00 0.1000000000D+01 Atom C9 Shell 187 G 1 bf 543 - 551 -4.970570176176 -0.069183660459 -6.683228384653 0.1011000000D+01 0.1000000000D+01 Atom C10 Shell 188 S 8 bf 552 - 552 -5.297606270140 2.494280673168 -8.028845571791 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C10 Shell 189 S 2 bf 553 - 553 -5.297606270140 2.494280673168 -8.028845571791 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C10 Shell 190 S 1 bf 554 - 554 -5.297606270140 2.494280673168 -8.028845571791 0.5240395746D+01 0.1000000000D+01 Atom C10 Shell 191 S 1 bf 555 - 555 -5.297606270140 2.494280673168 -8.028845571791 0.2290502238D+01 0.1000000000D+01 Atom C10 Shell 192 S 1 bf 556 - 556 -5.297606270140 2.494280673168 -8.028845571791 0.6967328301D+00 0.1000000000D+01 Atom C10 Shell 193 S 1 bf 557 - 557 -5.297606270140 2.494280673168 -8.028845571791 0.2759933736D+00 0.1000000000D+01 Atom C10 Shell 194 S 1 bf 558 - 558 -5.297606270140 2.494280673168 -8.028845571791 0.1073988439D+00 0.1000000000D+01 Atom C10 Shell 195 S 1 bf 559 - 559 -5.297606270140 2.494280673168 -8.028845571791 0.4498140490D-01 0.1000000000D+01 Atom C10 Shell 196 P 5 bf 560 - 562 -5.297606270140 2.494280673168 -8.028845571791 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C10 Shell 197 P 1 bf 563 - 565 -5.297606270140 2.494280673168 -8.028845571791 0.4605072556D+00 0.1000000000D+01 Atom C10 Shell 198 P 1 bf 566 - 568 -5.297606270140 2.494280673168 -8.028845571791 0.1893753091D+00 0.1000000000D+01 Atom C10 Shell 199 P 1 bf 569 - 571 -5.297606270140 2.494280673168 -8.028845571791 0.7598379161D-01 0.1000000000D+01 Atom C10 Shell 200 D 1 bf 572 - 576 -5.297606270140 2.494280673168 -8.028845571791 0.1848000000D+01 0.1000000000D+01 Atom C10 Shell 201 D 1 bf 577 - 581 -5.297606270140 2.494280673168 -8.028845571791 0.6490000000D+00 0.1000000000D+01 Atom C10 Shell 202 D 1 bf 582 - 586 -5.297606270140 2.494280673168 -8.028845571791 0.2280000000D+00 0.1000000000D+01 Atom C10 Shell 203 D 1 bf 587 - 591 -5.297606270140 2.494280673168 -8.028845571791 0.7688983042D-01 0.1000000000D+01 Atom C10 Shell 204 F 1 bf 592 - 598 -5.297606270140 2.494280673168 -8.028845571791 0.1419000000D+01 0.1000000000D+01 Atom C10 Shell 205 F 1 bf 599 - 605 -5.297606270140 2.494280673168 -8.028845571791 0.4850000000D+00 0.1000000000D+01 Atom C10 Shell 206 G 1 bf 606 - 614 -5.297606270140 2.494280673168 -8.028845571791 0.1011000000D+01 0.1000000000D+01 Atom H11 Shell 207 S 4 bf 615 - 615 -3.516583321938 3.546634630590 -7.959769220306 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H11 Shell 208 S 1 bf 616 - 616 -3.516583321938 3.546634630590 -7.959769220306 0.5985372500D+00 0.1000000000D+01 Atom H11 Shell 209 S 1 bf 617 - 617 -3.516583321938 3.546634630590 -7.959769220306 0.2139762400D+00 0.1000000000D+01 Atom H11 Shell 210 S 1 bf 618 - 618 -3.516583321938 3.546634630590 -7.959769220306 0.8031628600D-01 0.1000000000D+01 Atom H11 Shell 211 P 1 bf 619 - 621 -3.516583321938 3.546634630590 -7.959769220306 0.2292000000D+01 0.1000000000D+01 Atom H11 Shell 212 P 1 bf 622 - 624 -3.516583321938 3.546634630590 -7.959769220306 0.8380000000D+00 0.1000000000D+01 Atom H11 Shell 213 P 1 bf 625 - 627 -3.516583321938 3.546634630590 -7.959769220306 0.2920000000D+00 0.1000000000D+01 Atom H11 Shell 214 P 1 bf 628 - 630 -3.516583321938 3.546634630590 -7.959769220306 0.8406319923D-01 0.1000000000D+01 Atom H11 Shell 215 D 1 bf 631 - 635 -3.516583321938 3.546634630590 -7.959769220306 0.2062000000D+01 0.1000000000D+01 Atom H11 Shell 216 D 1 bf 636 - 640 -3.516583321938 3.546634630590 -7.959769220306 0.6620000000D+00 0.1000000000D+01 Atom H11 Shell 217 F 1 bf 641 - 647 -3.516583321938 3.546634630590 -7.959769220306 0.1397000000D+01 0.1000000000D+01 Atom H12 Shell 218 S 4 bf 648 - 648 -5.848899408164 2.292273105574 -10.012433610941 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H12 Shell 219 S 1 bf 649 - 649 -5.848899408164 2.292273105574 -10.012433610941 0.5985372500D+00 0.1000000000D+01 Atom H12 Shell 220 S 1 bf 650 - 650 -5.848899408164 2.292273105574 -10.012433610941 0.2139762400D+00 0.1000000000D+01 Atom H12 Shell 221 S 1 bf 651 - 651 -5.848899408164 2.292273105574 -10.012433610941 0.8031628600D-01 0.1000000000D+01 Atom H12 Shell 222 P 1 bf 652 - 654 -5.848899408164 2.292273105574 -10.012433610941 0.2292000000D+01 0.1000000000D+01 Atom H12 Shell 223 P 1 bf 655 - 657 -5.848899408164 2.292273105574 -10.012433610941 0.8380000000D+00 0.1000000000D+01 Atom H12 Shell 224 P 1 bf 658 - 660 -5.848899408164 2.292273105574 -10.012433610941 0.2920000000D+00 0.1000000000D+01 Atom H12 Shell 225 P 1 bf 661 - 663 -5.848899408164 2.292273105574 -10.012433610941 0.8406319923D-01 0.1000000000D+01 Atom H12 Shell 226 D 1 bf 664 - 668 -5.848899408164 2.292273105574 -10.012433610941 0.2062000000D+01 0.1000000000D+01 Atom H12 Shell 227 D 1 bf 669 - 673 -5.848899408164 2.292273105574 -10.012433610941 0.6620000000D+00 0.1000000000D+01 Atom H12 Shell 228 F 1 bf 674 - 680 -5.848899408164 2.292273105574 -10.012433610941 0.1397000000D+01 0.1000000000D+01 Atom H13 Shell 229 S 4 bf 681 - 681 -6.755559735036 3.603304745227 -7.064934543709 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H13 Shell 230 S 1 bf 682 - 682 -6.755559735036 3.603304745227 -7.064934543709 0.5985372500D+00 0.1000000000D+01 Atom H13 Shell 231 S 1 bf 683 - 683 -6.755559735036 3.603304745227 -7.064934543709 0.2139762400D+00 0.1000000000D+01 Atom H13 Shell 232 S 1 bf 684 - 684 -6.755559735036 3.603304745227 -7.064934543709 0.8031628600D-01 0.1000000000D+01 Atom H13 Shell 233 P 1 bf 685 - 687 -6.755559735036 3.603304745227 -7.064934543709 0.2292000000D+01 0.1000000000D+01 Atom H13 Shell 234 P 1 bf 688 - 690 -6.755559735036 3.603304745227 -7.064934543709 0.8380000000D+00 0.1000000000D+01 Atom H13 Shell 235 P 1 bf 691 - 693 -6.755559735036 3.603304745227 -7.064934543709 0.2920000000D+00 0.1000000000D+01 Atom H13 Shell 236 P 1 bf 694 - 696 -6.755559735036 3.603304745227 -7.064934543709 0.8406319923D-01 0.1000000000D+01 Atom H13 Shell 237 D 1 bf 697 - 701 -6.755559735036 3.603304745227 -7.064934543709 0.2062000000D+01 0.1000000000D+01 Atom H13 Shell 238 D 1 bf 702 - 706 -6.755559735036 3.603304745227 -7.064934543709 0.6620000000D+00 0.1000000000D+01 Atom H13 Shell 239 F 1 bf 707 - 713 -6.755559735036 3.603304745227 -7.064934543709 0.1397000000D+01 0.1000000000D+01 Atom C14 Shell 240 S 8 bf 714 - 714 -7.490791399753 -1.521222846065 -6.851582029202 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C14 Shell 241 S 2 bf 715 - 715 -7.490791399753 -1.521222846065 -6.851582029202 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C14 Shell 242 S 1 bf 716 - 716 -7.490791399753 -1.521222846065 -6.851582029202 0.5240395746D+01 0.1000000000D+01 Atom C14 Shell 243 S 1 bf 717 - 717 -7.490791399753 -1.521222846065 -6.851582029202 0.2290502238D+01 0.1000000000D+01 Atom C14 Shell 244 S 1 bf 718 - 718 -7.490791399753 -1.521222846065 -6.851582029202 0.6967328301D+00 0.1000000000D+01 Atom C14 Shell 245 S 1 bf 719 - 719 -7.490791399753 -1.521222846065 -6.851582029202 0.2759933736D+00 0.1000000000D+01 Atom C14 Shell 246 S 1 bf 720 - 720 -7.490791399753 -1.521222846065 -6.851582029202 0.1073988439D+00 0.1000000000D+01 Atom C14 Shell 247 S 1 bf 721 - 721 -7.490791399753 -1.521222846065 -6.851582029202 0.4498140490D-01 0.1000000000D+01 Atom C14 Shell 248 P 5 bf 722 - 724 -7.490791399753 -1.521222846065 -6.851582029202 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C14 Shell 249 P 1 bf 725 - 727 -7.490791399753 -1.521222846065 -6.851582029202 0.4605072556D+00 0.1000000000D+01 Atom C14 Shell 250 P 1 bf 728 - 730 -7.490791399753 -1.521222846065 -6.851582029202 0.1893753091D+00 0.1000000000D+01 Atom C14 Shell 251 P 1 bf 731 - 733 -7.490791399753 -1.521222846065 -6.851582029202 0.7598379161D-01 0.1000000000D+01 Atom C14 Shell 252 D 1 bf 734 - 738 -7.490791399753 -1.521222846065 -6.851582029202 0.1848000000D+01 0.1000000000D+01 Atom C14 Shell 253 D 1 bf 739 - 743 -7.490791399753 -1.521222846065 -6.851582029202 0.6490000000D+00 0.1000000000D+01 Atom C14 Shell 254 D 1 bf 744 - 748 -7.490791399753 -1.521222846065 -6.851582029202 0.2280000000D+00 0.1000000000D+01 Atom C14 Shell 255 D 1 bf 749 - 753 -7.490791399753 -1.521222846065 -6.851582029202 0.7688983042D-01 0.1000000000D+01 Atom C14 Shell 256 F 1 bf 754 - 760 -7.490791399753 -1.521222846065 -6.851582029202 0.1419000000D+01 0.1000000000D+01 Atom C14 Shell 257 F 1 bf 761 - 767 -7.490791399753 -1.521222846065 -6.851582029202 0.4850000000D+00 0.1000000000D+01 Atom C14 Shell 258 G 1 bf 768 - 776 -7.490791399753 -1.521222846065 -6.851582029202 0.1011000000D+01 0.1000000000D+01 Atom H15 Shell 259 S 4 bf 777 - 777 -8.100673852413 -1.842958173371 -8.801858924481 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H15 Shell 260 S 1 bf 778 - 778 -8.100673852413 -1.842958173371 -8.801858924481 0.5985372500D+00 0.1000000000D+01 Atom H15 Shell 261 S 1 bf 779 - 779 -8.100673852413 -1.842958173371 -8.801858924481 0.2139762400D+00 0.1000000000D+01 Atom H15 Shell 262 S 1 bf 780 - 780 -8.100673852413 -1.842958173371 -8.801858924481 0.8031628600D-01 0.1000000000D+01 Atom H15 Shell 263 P 1 bf 781 - 783 -8.100673852413 -1.842958173371 -8.801858924481 0.2292000000D+01 0.1000000000D+01 Atom H15 Shell 264 P 1 bf 784 - 786 -8.100673852413 -1.842958173371 -8.801858924481 0.8380000000D+00 0.1000000000D+01 Atom H15 Shell 265 P 1 bf 787 - 789 -8.100673852413 -1.842958173371 -8.801858924481 0.2920000000D+00 0.1000000000D+01 Atom H15 Shell 266 P 1 bf 790 - 792 -8.100673852413 -1.842958173371 -8.801858924481 0.8406319923D-01 0.1000000000D+01 Atom H15 Shell 267 D 1 bf 793 - 797 -8.100673852413 -1.842958173371 -8.801858924481 0.2062000000D+01 0.1000000000D+01 Atom H15 Shell 268 D 1 bf 798 - 802 -8.100673852413 -1.842958173371 -8.801858924481 0.6620000000D+00 0.1000000000D+01 Atom H15 Shell 269 F 1 bf 803 - 809 -8.100673852413 -1.842958173371 -8.801858924481 0.1397000000D+01 0.1000000000D+01 Atom H16 Shell 270 S 4 bf 810 - 810 -7.293459414956 -3.362208836354 -5.926186153779 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H16 Shell 271 S 1 bf 811 - 811 -7.293459414956 -3.362208836354 -5.926186153779 0.5985372500D+00 0.1000000000D+01 Atom H16 Shell 272 S 1 bf 812 - 812 -7.293459414956 -3.362208836354 -5.926186153779 0.2139762400D+00 0.1000000000D+01 Atom H16 Shell 273 S 1 bf 813 - 813 -7.293459414956 -3.362208836354 -5.926186153779 0.8031628600D-01 0.1000000000D+01 Atom H16 Shell 274 P 1 bf 814 - 816 -7.293459414956 -3.362208836354 -5.926186153779 0.2292000000D+01 0.1000000000D+01 Atom H16 Shell 275 P 1 bf 817 - 819 -7.293459414956 -3.362208836354 -5.926186153779 0.8380000000D+00 0.1000000000D+01 Atom H16 Shell 276 P 1 bf 820 - 822 -7.293459414956 -3.362208836354 -5.926186153779 0.2920000000D+00 0.1000000000D+01 Atom H16 Shell 277 P 1 bf 823 - 825 -7.293459414956 -3.362208836354 -5.926186153779 0.8406319923D-01 0.1000000000D+01 Atom H16 Shell 278 D 1 bf 826 - 830 -7.293459414956 -3.362208836354 -5.926186153779 0.2062000000D+01 0.1000000000D+01 Atom H16 Shell 279 D 1 bf 831 - 835 -7.293459414956 -3.362208836354 -5.926186153779 0.6620000000D+00 0.1000000000D+01 Atom H16 Shell 280 F 1 bf 836 - 842 -7.293459414956 -3.362208836354 -5.926186153779 0.1397000000D+01 0.1000000000D+01 Atom H17 Shell 281 S 4 bf 843 - 843 -8.974237078948 -0.451998980439 -5.881540867390 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H17 Shell 282 S 1 bf 844 - 844 -8.974237078948 -0.451998980439 -5.881540867390 0.5985372500D+00 0.1000000000D+01 Atom H17 Shell 283 S 1 bf 845 - 845 -8.974237078948 -0.451998980439 -5.881540867390 0.2139762400D+00 0.1000000000D+01 Atom H17 Shell 284 S 1 bf 846 - 846 -8.974237078948 -0.451998980439 -5.881540867390 0.8031628600D-01 0.1000000000D+01 Atom H17 Shell 285 P 1 bf 847 - 849 -8.974237078948 -0.451998980439 -5.881540867390 0.2292000000D+01 0.1000000000D+01 Atom H17 Shell 286 P 1 bf 850 - 852 -8.974237078948 -0.451998980439 -5.881540867390 0.8380000000D+00 0.1000000000D+01 Atom H17 Shell 287 P 1 bf 853 - 855 -8.974237078948 -0.451998980439 -5.881540867390 0.2920000000D+00 0.1000000000D+01 Atom H17 Shell 288 P 1 bf 856 - 858 -8.974237078948 -0.451998980439 -5.881540867390 0.8406319923D-01 0.1000000000D+01 Atom H17 Shell 289 D 1 bf 859 - 863 -8.974237078948 -0.451998980439 -5.881540867390 0.2062000000D+01 0.1000000000D+01 Atom H17 Shell 290 D 1 bf 864 - 868 -8.974237078948 -0.451998980439 -5.881540867390 0.6620000000D+00 0.1000000000D+01 Atom H17 Shell 291 F 1 bf 869 - 875 -8.974237078948 -0.451998980439 -5.881540867390 0.1397000000D+01 0.1000000000D+01 Atom C18 Shell 292 S 8 bf 876 - 876 -2.935759010052 -1.596446132016 -8.102808931549 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C18 Shell 293 S 2 bf 877 - 877 -2.935759010052 -1.596446132016 -8.102808931549 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C18 Shell 294 S 1 bf 878 - 878 -2.935759010052 -1.596446132016 -8.102808931549 0.5240395746D+01 0.1000000000D+01 Atom C18 Shell 295 S 1 bf 879 - 879 -2.935759010052 -1.596446132016 -8.102808931549 0.2290502238D+01 0.1000000000D+01 Atom C18 Shell 296 S 1 bf 880 - 880 -2.935759010052 -1.596446132016 -8.102808931549 0.6967328301D+00 0.1000000000D+01 Atom C18 Shell 297 S 1 bf 881 - 881 -2.935759010052 -1.596446132016 -8.102808931549 0.2759933736D+00 0.1000000000D+01 Atom C18 Shell 298 S 1 bf 882 - 882 -2.935759010052 -1.596446132016 -8.102808931549 0.1073988439D+00 0.1000000000D+01 Atom C18 Shell 299 S 1 bf 883 - 883 -2.935759010052 -1.596446132016 -8.102808931549 0.4498140490D-01 0.1000000000D+01 Atom C18 Shell 300 P 5 bf 884 - 886 -2.935759010052 -1.596446132016 -8.102808931549 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C18 Shell 301 P 1 bf 887 - 889 -2.935759010052 -1.596446132016 -8.102808931549 0.4605072556D+00 0.1000000000D+01 Atom C18 Shell 302 P 1 bf 890 - 892 -2.935759010052 -1.596446132016 -8.102808931549 0.1893753091D+00 0.1000000000D+01 Atom C18 Shell 303 P 1 bf 893 - 895 -2.935759010052 -1.596446132016 -8.102808931549 0.7598379161D-01 0.1000000000D+01 Atom C18 Shell 304 D 1 bf 896 - 900 -2.935759010052 -1.596446132016 -8.102808931549 0.1848000000D+01 0.1000000000D+01 Atom C18 Shell 305 D 1 bf 901 - 905 -2.935759010052 -1.596446132016 -8.102808931549 0.6490000000D+00 0.1000000000D+01 Atom C18 Shell 306 D 1 bf 906 - 910 -2.935759010052 -1.596446132016 -8.102808931549 0.2280000000D+00 0.1000000000D+01 Atom C18 Shell 307 D 1 bf 911 - 915 -2.935759010052 -1.596446132016 -8.102808931549 0.7688983042D-01 0.1000000000D+01 Atom C18 Shell 308 F 1 bf 916 - 922 -2.935759010052 -1.596446132016 -8.102808931549 0.1419000000D+01 0.1000000000D+01 Atom C18 Shell 309 F 1 bf 923 - 929 -2.935759010052 -1.596446132016 -8.102808931549 0.4850000000D+00 0.1000000000D+01 Atom C18 Shell 310 G 1 bf 930 - 938 -2.935759010052 -1.596446132016 -8.102808931549 0.1011000000D+01 0.1000000000D+01 Atom H19 Shell 311 S 4 bf 939 - 939 -2.694869422859 -3.441697054305 -7.196463570156 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H19 Shell 312 S 1 bf 940 - 940 -2.694869422859 -3.441697054305 -7.196463570156 0.5985372500D+00 0.1000000000D+01 Atom H19 Shell 313 S 1 bf 941 - 941 -2.694869422859 -3.441697054305 -7.196463570156 0.2139762400D+00 0.1000000000D+01 Atom H19 Shell 314 S 1 bf 942 - 942 -2.694869422859 -3.441697054305 -7.196463570156 0.8031628600D-01 0.1000000000D+01 Atom H19 Shell 315 P 1 bf 943 - 945 -2.694869422859 -3.441697054305 -7.196463570156 0.2292000000D+01 0.1000000000D+01 Atom H19 Shell 316 P 1 bf 946 - 948 -2.694869422859 -3.441697054305 -7.196463570156 0.8380000000D+00 0.1000000000D+01 Atom H19 Shell 317 P 1 bf 949 - 951 -2.694869422859 -3.441697054305 -7.196463570156 0.2920000000D+00 0.1000000000D+01 Atom H19 Shell 318 P 1 bf 952 - 954 -2.694869422859 -3.441697054305 -7.196463570156 0.8406319923D-01 0.1000000000D+01 Atom H19 Shell 319 D 1 bf 955 - 959 -2.694869422859 -3.441697054305 -7.196463570156 0.2062000000D+01 0.1000000000D+01 Atom H19 Shell 320 D 1 bf 960 - 964 -2.694869422859 -3.441697054305 -7.196463570156 0.6620000000D+00 0.1000000000D+01 Atom H19 Shell 321 F 1 bf 965 - 971 -2.694869422859 -3.441697054305 -7.196463570156 0.1397000000D+01 0.1000000000D+01 Atom H20 Shell 322 S 4 bf 972 - 972 -3.413509475941 -1.913247828541 -10.090422546600 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H20 Shell 323 S 1 bf 973 - 973 -3.413509475941 -1.913247828541 -10.090422546600 0.5985372500D+00 0.1000000000D+01 Atom H20 Shell 324 S 1 bf 974 - 974 -3.413509475941 -1.913247828541 -10.090422546600 0.2139762400D+00 0.1000000000D+01 Atom H20 Shell 325 S 1 bf 975 - 975 -3.413509475941 -1.913247828541 -10.090422546600 0.8031628600D-01 0.1000000000D+01 Atom H20 Shell 326 P 1 bf 976 - 978 -3.413509475941 -1.913247828541 -10.090422546600 0.2292000000D+01 0.1000000000D+01 Atom H20 Shell 327 P 1 bf 979 - 981 -3.413509475941 -1.913247828541 -10.090422546600 0.8380000000D+00 0.1000000000D+01 Atom H20 Shell 328 P 1 bf 982 - 984 -3.413509475941 -1.913247828541 -10.090422546600 0.2920000000D+00 0.1000000000D+01 Atom H20 Shell 329 P 1 bf 985 - 987 -3.413509475941 -1.913247828541 -10.090422546600 0.8406319923D-01 0.1000000000D+01 Atom H20 Shell 330 D 1 bf 988 - 992 -3.413509475941 -1.913247828541 -10.090422546600 0.2062000000D+01 0.1000000000D+01 Atom H20 Shell 331 D 1 bf 993 - 997 -3.413509475941 -1.913247828541 -10.090422546600 0.6620000000D+00 0.1000000000D+01 Atom H20 Shell 332 F 1 bf 998 - 1004 -3.413509475941 -1.913247828541 -10.090422546600 0.1397000000D+01 0.1000000000D+01 Atom H21 Shell 333 S 4 bf 1005 - 1005 -1.131428248875 -0.585048940974 -8.027082162001 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H21 Shell 334 S 1 bf 1006 - 1006 -1.131428248875 -0.585048940974 -8.027082162001 0.5985372500D+00 0.1000000000D+01 Atom H21 Shell 335 S 1 bf 1007 - 1007 -1.131428248875 -0.585048940974 -8.027082162001 0.2139762400D+00 0.1000000000D+01 Atom H21 Shell 336 S 1 bf 1008 - 1008 -1.131428248875 -0.585048940974 -8.027082162001 0.8031628600D-01 0.1000000000D+01 Atom H21 Shell 337 P 1 bf 1009 - 1011 -1.131428248875 -0.585048940974 -8.027082162001 0.2292000000D+01 0.1000000000D+01 Atom H21 Shell 338 P 1 bf 1012 - 1014 -1.131428248875 -0.585048940974 -8.027082162001 0.8380000000D+00 0.1000000000D+01 Atom H21 Shell 339 P 1 bf 1015 - 1017 -1.131428248875 -0.585048940974 -8.027082162001 0.2920000000D+00 0.1000000000D+01 Atom H21 Shell 340 P 1 bf 1018 - 1020 -1.131428248875 -0.585048940974 -8.027082162001 0.8406319923D-01 0.1000000000D+01 Atom H21 Shell 341 D 1 bf 1021 - 1025 -1.131428248875 -0.585048940974 -8.027082162001 0.2062000000D+01 0.1000000000D+01 Atom H21 Shell 342 D 1 bf 1026 - 1030 -1.131428248875 -0.585048940974 -8.027082162001 0.6620000000D+00 0.1000000000D+01 Atom H21 Shell 343 F 1 bf 1031 - 1037 -1.131428248875 -0.585048940974 -8.027082162001 0.1397000000D+01 0.1000000000D+01 Atom C22 Shell 344 S 8 bf 1038 - 1038 -2.476175704425 -5.234218558485 2.875755145890 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C22 Shell 345 S 2 bf 1039 - 1039 -2.476175704425 -5.234218558485 2.875755145890 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C22 Shell 346 S 1 bf 1040 - 1040 -2.476175704425 -5.234218558485 2.875755145890 0.5240395746D+01 0.1000000000D+01 Atom C22 Shell 347 S 1 bf 1041 - 1041 -2.476175704425 -5.234218558485 2.875755145890 0.2290502238D+01 0.1000000000D+01 Atom C22 Shell 348 S 1 bf 1042 - 1042 -2.476175704425 -5.234218558485 2.875755145890 0.6967328301D+00 0.1000000000D+01 Atom C22 Shell 349 S 1 bf 1043 - 1043 -2.476175704425 -5.234218558485 2.875755145890 0.2759933736D+00 0.1000000000D+01 Atom C22 Shell 350 S 1 bf 1044 - 1044 -2.476175704425 -5.234218558485 2.875755145890 0.1073988439D+00 0.1000000000D+01 Atom C22 Shell 351 S 1 bf 1045 - 1045 -2.476175704425 -5.234218558485 2.875755145890 0.4498140490D-01 0.1000000000D+01 Atom C22 Shell 352 P 5 bf 1046 - 1048 -2.476175704425 -5.234218558485 2.875755145890 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C22 Shell 353 P 1 bf 1049 - 1051 -2.476175704425 -5.234218558485 2.875755145890 0.4605072556D+00 0.1000000000D+01 Atom C22 Shell 354 P 1 bf 1052 - 1054 -2.476175704425 -5.234218558485 2.875755145890 0.1893753091D+00 0.1000000000D+01 Atom C22 Shell 355 P 1 bf 1055 - 1057 -2.476175704425 -5.234218558485 2.875755145890 0.7598379161D-01 0.1000000000D+01 Atom C22 Shell 356 D 1 bf 1058 - 1062 -2.476175704425 -5.234218558485 2.875755145890 0.1848000000D+01 0.1000000000D+01 Atom C22 Shell 357 D 1 bf 1063 - 1067 -2.476175704425 -5.234218558485 2.875755145890 0.6490000000D+00 0.1000000000D+01 Atom C22 Shell 358 D 1 bf 1068 - 1072 -2.476175704425 -5.234218558485 2.875755145890 0.2280000000D+00 0.1000000000D+01 Atom C22 Shell 359 D 1 bf 1073 - 1077 -2.476175704425 -5.234218558485 2.875755145890 0.7688983042D-01 0.1000000000D+01 Atom C22 Shell 360 F 1 bf 1078 - 1084 -2.476175704425 -5.234218558485 2.875755145890 0.1419000000D+01 0.1000000000D+01 Atom C22 Shell 361 F 1 bf 1085 - 1091 -2.476175704425 -5.234218558485 2.875755145890 0.4850000000D+00 0.1000000000D+01 Atom C22 Shell 362 G 1 bf 1092 - 1100 -2.476175704425 -5.234218558485 2.875755145890 0.1011000000D+01 0.1000000000D+01 Atom C23 Shell 363 S 8 bf 1101 - 1101 -4.976461666135 -6.686796395888 2.713393878113 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C23 Shell 364 S 2 bf 1102 - 1102 -4.976461666135 -6.686796395888 2.713393878113 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C23 Shell 365 S 1 bf 1103 - 1103 -4.976461666135 -6.686796395888 2.713393878113 0.5240395746D+01 0.1000000000D+01 Atom C23 Shell 366 S 1 bf 1104 - 1104 -4.976461666135 -6.686796395888 2.713393878113 0.2290502238D+01 0.1000000000D+01 Atom C23 Shell 367 S 1 bf 1105 - 1105 -4.976461666135 -6.686796395888 2.713393878113 0.6967328301D+00 0.1000000000D+01 Atom C23 Shell 368 S 1 bf 1106 - 1106 -4.976461666135 -6.686796395888 2.713393878113 0.2759933736D+00 0.1000000000D+01 Atom C23 Shell 369 S 1 bf 1107 - 1107 -4.976461666135 -6.686796395888 2.713393878113 0.1073988439D+00 0.1000000000D+01 Atom C23 Shell 370 S 1 bf 1108 - 1108 -4.976461666135 -6.686796395888 2.713393878113 0.4498140490D-01 0.1000000000D+01 Atom C23 Shell 371 P 5 bf 1109 - 1111 -4.976461666135 -6.686796395888 2.713393878113 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C23 Shell 372 P 1 bf 1112 - 1114 -4.976461666135 -6.686796395888 2.713393878113 0.4605072556D+00 0.1000000000D+01 Atom C23 Shell 373 P 1 bf 1115 - 1117 -4.976461666135 -6.686796395888 2.713393878113 0.1893753091D+00 0.1000000000D+01 Atom C23 Shell 374 P 1 bf 1118 - 1120 -4.976461666135 -6.686796395888 2.713393878113 0.7598379161D-01 0.1000000000D+01 Atom C23 Shell 375 D 1 bf 1121 - 1125 -4.976461666135 -6.686796395888 2.713393878113 0.1848000000D+01 0.1000000000D+01 Atom C23 Shell 376 D 1 bf 1126 - 1130 -4.976461666135 -6.686796395888 2.713393878113 0.6490000000D+00 0.1000000000D+01 Atom C23 Shell 377 D 1 bf 1131 - 1135 -4.976461666135 -6.686796395888 2.713393878113 0.2280000000D+00 0.1000000000D+01 Atom C23 Shell 378 D 1 bf 1136 - 1140 -4.976461666135 -6.686796395888 2.713393878113 0.7688983042D-01 0.1000000000D+01 Atom C23 Shell 379 F 1 bf 1141 - 1147 -4.976461666135 -6.686796395888 2.713393878113 0.1419000000D+01 0.1000000000D+01 Atom C23 Shell 380 F 1 bf 1148 - 1154 -4.976461666135 -6.686796395888 2.713393878113 0.4850000000D+00 0.1000000000D+01 Atom C23 Shell 381 G 1 bf 1155 - 1163 -4.976461666135 -6.686796395888 2.713393878113 0.1011000000D+01 0.1000000000D+01 Atom H24 Shell 382 S 4 bf 1164 - 1164 -6.506939360494 -5.770396642779 3.759423173395 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H24 Shell 383 S 1 bf 1165 - 1165 -6.506939360494 -5.770396642779 3.759423173395 0.5985372500D+00 0.1000000000D+01 Atom H24 Shell 384 S 1 bf 1166 - 1166 -6.506939360494 -5.770396642779 3.759423173395 0.2139762400D+00 0.1000000000D+01 Atom H24 Shell 385 S 1 bf 1167 - 1167 -6.506939360494 -5.770396642779 3.759423173395 0.8031628600D-01 0.1000000000D+01 Atom H24 Shell 386 P 1 bf 1168 - 1170 -6.506939360494 -5.770396642779 3.759423173395 0.2292000000D+01 0.1000000000D+01 Atom H24 Shell 387 P 1 bf 1171 - 1173 -6.506939360494 -5.770396642779 3.759423173395 0.8380000000D+00 0.1000000000D+01 Atom H24 Shell 388 P 1 bf 1174 - 1176 -6.506939360494 -5.770396642779 3.759423173395 0.2920000000D+00 0.1000000000D+01 Atom H24 Shell 389 P 1 bf 1177 - 1179 -6.506939360494 -5.770396642779 3.759423173395 0.8406319923D-01 0.1000000000D+01 Atom H24 Shell 390 D 1 bf 1180 - 1184 -6.506939360494 -5.770396642779 3.759423173395 0.2062000000D+01 0.1000000000D+01 Atom H24 Shell 391 D 1 bf 1185 - 1189 -6.506939360494 -5.770396642779 3.759423173395 0.6620000000D+00 0.1000000000D+01 Atom H24 Shell 392 F 1 bf 1190 - 1196 -6.506939360494 -5.770396642779 3.759423173395 0.1397000000D+01 0.1000000000D+01 Atom H25 Shell 393 S 4 bf 1197 - 1197 -5.536648119059 -7.102303107512 0.766558874938 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H25 Shell 394 S 1 bf 1198 - 1198 -5.536648119059 -7.102303107512 0.766558874938 0.5985372500D+00 0.1000000000D+01 Atom H25 Shell 395 S 1 bf 1199 - 1199 -5.536648119059 -7.102303107512 0.766558874938 0.2139762400D+00 0.1000000000D+01 Atom H25 Shell 396 S 1 bf 1200 - 1200 -5.536648119059 -7.102303107512 0.766558874938 0.8031628600D-01 0.1000000000D+01 Atom H25 Shell 397 P 1 bf 1201 - 1203 -5.536648119059 -7.102303107512 0.766558874938 0.2292000000D+01 0.1000000000D+01 Atom H25 Shell 398 P 1 bf 1204 - 1206 -5.536648119059 -7.102303107512 0.766558874938 0.8380000000D+00 0.1000000000D+01 Atom H25 Shell 399 P 1 bf 1207 - 1209 -5.536648119059 -7.102303107512 0.766558874938 0.2920000000D+00 0.1000000000D+01 Atom H25 Shell 400 P 1 bf 1210 - 1212 -5.536648119059 -7.102303107512 0.766558874938 0.8406319923D-01 0.1000000000D+01 Atom H25 Shell 401 D 1 bf 1213 - 1217 -5.536648119059 -7.102303107512 0.766558874938 0.2062000000D+01 0.1000000000D+01 Atom H25 Shell 402 D 1 bf 1218 - 1222 -5.536648119059 -7.102303107512 0.766558874938 0.6620000000D+00 0.1000000000D+01 Atom H25 Shell 403 F 1 bf 1223 - 1229 -5.536648119059 -7.102303107512 0.766558874938 0.1397000000D+01 0.1000000000D+01 Atom H26 Shell 404 S 4 bf 1230 - 1230 -4.733494556099 -8.815476876163 3.739570130730 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H26 Shell 405 S 1 bf 1231 - 1231 -4.733494556099 -8.815476876163 3.739570130730 0.5985372500D+00 0.1000000000D+01 Atom H26 Shell 406 S 1 bf 1232 - 1232 -4.733494556099 -8.815476876163 3.739570130730 0.2139762400D+00 0.1000000000D+01 Atom H26 Shell 407 S 1 bf 1233 - 1233 -4.733494556099 -8.815476876163 3.739570130730 0.8031628600D-01 0.1000000000D+01 Atom H26 Shell 408 P 1 bf 1234 - 1236 -4.733494556099 -8.815476876163 3.739570130730 0.2292000000D+01 0.1000000000D+01 Atom H26 Shell 409 P 1 bf 1237 - 1239 -4.733494556099 -8.815476876163 3.739570130730 0.8380000000D+00 0.1000000000D+01 Atom H26 Shell 410 P 1 bf 1240 - 1242 -4.733494556099 -8.815476876163 3.739570130730 0.2920000000D+00 0.1000000000D+01 Atom H26 Shell 411 P 1 bf 1243 - 1245 -4.733494556099 -8.815476876163 3.739570130730 0.8406319923D-01 0.1000000000D+01 Atom H26 Shell 412 D 1 bf 1246 - 1250 -4.733494556099 -8.815476876163 3.739570130730 0.2062000000D+01 0.1000000000D+01 Atom H26 Shell 413 D 1 bf 1251 - 1255 -4.733494556099 -8.815476876163 3.739570130730 0.6620000000D+00 0.1000000000D+01 Atom H26 Shell 414 F 1 bf 1256 - 1262 -4.733494556099 -8.815476876163 3.739570130730 0.1397000000D+01 0.1000000000D+01 Atom C27 Shell 415 S 8 bf 1263 - 1263 -0.410757864097 -6.796845658152 1.548021900772 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C27 Shell 416 S 2 bf 1264 - 1264 -0.410757864097 -6.796845658152 1.548021900772 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C27 Shell 417 S 1 bf 1265 - 1265 -0.410757864097 -6.796845658152 1.548021900772 0.5240395746D+01 0.1000000000D+01 Atom C27 Shell 418 S 1 bf 1266 - 1266 -0.410757864097 -6.796845658152 1.548021900772 0.2290502238D+01 0.1000000000D+01 Atom C27 Shell 419 S 1 bf 1267 - 1267 -0.410757864097 -6.796845658152 1.548021900772 0.6967328301D+00 0.1000000000D+01 Atom C27 Shell 420 S 1 bf 1268 - 1268 -0.410757864097 -6.796845658152 1.548021900772 0.2759933736D+00 0.1000000000D+01 Atom C27 Shell 421 S 1 bf 1269 - 1269 -0.410757864097 -6.796845658152 1.548021900772 0.1073988439D+00 0.1000000000D+01 Atom C27 Shell 422 S 1 bf 1270 - 1270 -0.410757864097 -6.796845658152 1.548021900772 0.4498140490D-01 0.1000000000D+01 Atom C27 Shell 423 P 5 bf 1271 - 1273 -0.410757864097 -6.796845658152 1.548021900772 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C27 Shell 424 P 1 bf 1274 - 1276 -0.410757864097 -6.796845658152 1.548021900772 0.4605072556D+00 0.1000000000D+01 Atom C27 Shell 425 P 1 bf 1277 - 1279 -0.410757864097 -6.796845658152 1.548021900772 0.1893753091D+00 0.1000000000D+01 Atom C27 Shell 426 P 1 bf 1280 - 1282 -0.410757864097 -6.796845658152 1.548021900772 0.7598379161D-01 0.1000000000D+01 Atom C27 Shell 427 D 1 bf 1283 - 1287 -0.410757864097 -6.796845658152 1.548021900772 0.1848000000D+01 0.1000000000D+01 Atom C27 Shell 428 D 1 bf 1288 - 1292 -0.410757864097 -6.796845658152 1.548021900772 0.6490000000D+00 0.1000000000D+01 Atom C27 Shell 429 D 1 bf 1293 - 1297 -0.410757864097 -6.796845658152 1.548021900772 0.2280000000D+00 0.1000000000D+01 Atom C27 Shell 430 D 1 bf 1298 - 1302 -0.410757864097 -6.796845658152 1.548021900772 0.7688983042D-01 0.1000000000D+01 Atom C27 Shell 431 F 1 bf 1303 - 1309 -0.410757864097 -6.796845658152 1.548021900772 0.1419000000D+01 0.1000000000D+01 Atom C27 Shell 432 F 1 bf 1310 - 1316 -0.410757864097 -6.796845658152 1.548021900772 0.4850000000D+00 0.1000000000D+01 Atom C27 Shell 433 G 1 bf 1317 - 1325 -0.410757864097 -6.796845658152 1.548021900772 0.1011000000D+01 0.1000000000D+01 Atom H28 Shell 434 S 4 bf 1326 - 1326 1.390141330830 -5.780923853883 1.638399823131 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H28 Shell 435 S 1 bf 1327 - 1327 1.390141330830 -5.780923853883 1.638399823131 0.5985372500D+00 0.1000000000D+01 Atom H28 Shell 436 S 1 bf 1328 - 1328 1.390141330830 -5.780923853883 1.638399823131 0.2139762400D+00 0.1000000000D+01 Atom H28 Shell 437 S 1 bf 1329 - 1329 1.390141330830 -5.780923853883 1.638399823131 0.8031628600D-01 0.1000000000D+01 Atom H28 Shell 438 P 1 bf 1330 - 1332 1.390141330830 -5.780923853883 1.638399823131 0.2292000000D+01 0.1000000000D+01 Atom H28 Shell 439 P 1 bf 1333 - 1335 1.390141330830 -5.780923853883 1.638399823131 0.8380000000D+00 0.1000000000D+01 Atom H28 Shell 440 P 1 bf 1336 - 1338 1.390141330830 -5.780923853883 1.638399823131 0.2920000000D+00 0.1000000000D+01 Atom H28 Shell 441 P 1 bf 1339 - 1341 1.390141330830 -5.780923853883 1.638399823131 0.8406319923D-01 0.1000000000D+01 Atom H28 Shell 442 D 1 bf 1342 - 1346 1.390141330830 -5.780923853883 1.638399823131 0.2062000000D+01 0.1000000000D+01 Atom H28 Shell 443 D 1 bf 1347 - 1351 1.390141330830 -5.780923853883 1.638399823131 0.6620000000D+00 0.1000000000D+01 Atom H28 Shell 444 F 1 bf 1352 - 1358 1.390141330830 -5.780923853883 1.638399823131 0.1397000000D+01 0.1000000000D+01 Atom H29 Shell 445 S 4 bf 1359 - 1359 -0.148696604586 -8.657888205221 2.411947887639 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H29 Shell 446 S 1 bf 1360 - 1360 -0.148696604586 -8.657888205221 2.411947887639 0.5985372500D+00 0.1000000000D+01 Atom H29 Shell 447 S 1 bf 1361 - 1361 -0.148696604586 -8.657888205221 2.411947887639 0.2139762400D+00 0.1000000000D+01 Atom H29 Shell 448 S 1 bf 1362 - 1362 -0.148696604586 -8.657888205221 2.411947887639 0.8031628600D-01 0.1000000000D+01 Atom H29 Shell 449 P 1 bf 1363 - 1365 -0.148696604586 -8.657888205221 2.411947887639 0.2292000000D+01 0.1000000000D+01 Atom H29 Shell 450 P 1 bf 1366 - 1368 -0.148696604586 -8.657888205221 2.411947887639 0.8380000000D+00 0.1000000000D+01 Atom H29 Shell 451 P 1 bf 1369 - 1371 -0.148696604586 -8.657888205221 2.411947887639 0.2920000000D+00 0.1000000000D+01 Atom H29 Shell 452 P 1 bf 1372 - 1374 -0.148696604586 -8.657888205221 2.411947887639 0.8406319923D-01 0.1000000000D+01 Atom H29 Shell 453 D 1 bf 1375 - 1379 -0.148696604586 -8.657888205221 2.411947887639 0.2062000000D+01 0.1000000000D+01 Atom H29 Shell 454 D 1 bf 1380 - 1384 -0.148696604586 -8.657888205221 2.411947887639 0.6620000000D+00 0.1000000000D+01 Atom H29 Shell 455 F 1 bf 1385 - 1391 -0.148696604586 -8.657888205221 2.411947887639 0.1397000000D+01 0.1000000000D+01 Atom H30 Shell 456 S 4 bf 1392 - 1392 -0.916655631338 -7.069138931302 -0.440943147417 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H30 Shell 457 S 1 bf 1393 - 1393 -0.916655631338 -7.069138931302 -0.440943147417 0.5985372500D+00 0.1000000000D+01 Atom H30 Shell 458 S 1 bf 1394 - 1394 -0.916655631338 -7.069138931302 -0.440943147417 0.2139762400D+00 0.1000000000D+01 Atom H30 Shell 459 S 1 bf 1395 - 1395 -0.916655631338 -7.069138931302 -0.440943147417 0.8031628600D-01 0.1000000000D+01 Atom H30 Shell 460 P 1 bf 1396 - 1398 -0.916655631338 -7.069138931302 -0.440943147417 0.2292000000D+01 0.1000000000D+01 Atom H30 Shell 461 P 1 bf 1399 - 1401 -0.916655631338 -7.069138931302 -0.440943147417 0.8380000000D+00 0.1000000000D+01 Atom H30 Shell 462 P 1 bf 1402 - 1404 -0.916655631338 -7.069138931302 -0.440943147417 0.2920000000D+00 0.1000000000D+01 Atom H30 Shell 463 P 1 bf 1405 - 1407 -0.916655631338 -7.069138931302 -0.440943147417 0.8406319923D-01 0.1000000000D+01 Atom H30 Shell 464 D 1 bf 1408 - 1412 -0.916655631338 -7.069138931302 -0.440943147417 0.2062000000D+01 0.1000000000D+01 Atom H30 Shell 465 D 1 bf 1413 - 1417 -0.916655631338 -7.069138931302 -0.440943147417 0.6620000000D+00 0.1000000000D+01 Atom H30 Shell 466 F 1 bf 1418 - 1424 -0.916655631338 -7.069138931302 -0.440943147417 0.1397000000D+01 0.1000000000D+01 Atom C31 Shell 467 S 8 bf 1425 - 1425 -1.758425215424 -4.937210114433 5.680471174086 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C31 Shell 468 S 2 bf 1426 - 1426 -1.758425215424 -4.937210114433 5.680471174086 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C31 Shell 469 S 1 bf 1427 - 1427 -1.758425215424 -4.937210114433 5.680471174086 0.5240395746D+01 0.1000000000D+01 Atom C31 Shell 470 S 1 bf 1428 - 1428 -1.758425215424 -4.937210114433 5.680471174086 0.2290502238D+01 0.1000000000D+01 Atom C31 Shell 471 S 1 bf 1429 - 1429 -1.758425215424 -4.937210114433 5.680471174086 0.6967328301D+00 0.1000000000D+01 Atom C31 Shell 472 S 1 bf 1430 - 1430 -1.758425215424 -4.937210114433 5.680471174086 0.2759933736D+00 0.1000000000D+01 Atom C31 Shell 473 S 1 bf 1431 - 1431 -1.758425215424 -4.937210114433 5.680471174086 0.1073988439D+00 0.1000000000D+01 Atom C31 Shell 474 S 1 bf 1432 - 1432 -1.758425215424 -4.937210114433 5.680471174086 0.4498140490D-01 0.1000000000D+01 Atom C31 Shell 475 P 5 bf 1433 - 1435 -1.758425215424 -4.937210114433 5.680471174086 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C31 Shell 476 P 1 bf 1436 - 1438 -1.758425215424 -4.937210114433 5.680471174086 0.4605072556D+00 0.1000000000D+01 Atom C31 Shell 477 P 1 bf 1439 - 1441 -1.758425215424 -4.937210114433 5.680471174086 0.1893753091D+00 0.1000000000D+01 Atom C31 Shell 478 P 1 bf 1442 - 1444 -1.758425215424 -4.937210114433 5.680471174086 0.7598379161D-01 0.1000000000D+01 Atom C31 Shell 479 D 1 bf 1445 - 1449 -1.758425215424 -4.937210114433 5.680471174086 0.1848000000D+01 0.1000000000D+01 Atom C31 Shell 480 D 1 bf 1450 - 1454 -1.758425215424 -4.937210114433 5.680471174086 0.6490000000D+00 0.1000000000D+01 Atom C31 Shell 481 D 1 bf 1455 - 1459 -1.758425215424 -4.937210114433 5.680471174086 0.2280000000D+00 0.1000000000D+01 Atom C31 Shell 482 D 1 bf 1460 - 1464 -1.758425215424 -4.937210114433 5.680471174086 0.7688983042D-01 0.1000000000D+01 Atom C31 Shell 483 F 1 bf 1465 - 1471 -1.758425215424 -4.937210114433 5.680471174086 0.1419000000D+01 0.1000000000D+01 Atom C31 Shell 484 F 1 bf 1472 - 1478 -1.758425215424 -4.937210114433 5.680471174086 0.4850000000D+00 0.1000000000D+01 Atom C31 Shell 485 G 1 bf 1479 - 1487 -1.758425215424 -4.937210114433 5.680471174086 0.1011000000D+01 0.1000000000D+01 Atom H32 Shell 486 S 4 bf 1488 - 1488 -1.534523508459 -6.757968677071 6.636372687253 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H32 Shell 487 S 1 bf 1489 - 1489 -1.534523508459 -6.757968677071 6.636372687253 0.5985372500D+00 0.1000000000D+01 Atom H32 Shell 488 S 1 bf 1490 - 1490 -1.534523508459 -6.757968677071 6.636372687253 0.2139762400D+00 0.1000000000D+01 Atom H32 Shell 489 S 1 bf 1491 - 1491 -1.534523508459 -6.757968677071 6.636372687253 0.8031628600D-01 0.1000000000D+01 Atom H32 Shell 490 P 1 bf 1492 - 1494 -1.534523508459 -6.757968677071 6.636372687253 0.2292000000D+01 0.1000000000D+01 Atom H32 Shell 491 P 1 bf 1495 - 1497 -1.534523508459 -6.757968677071 6.636372687253 0.8380000000D+00 0.1000000000D+01 Atom H32 Shell 492 P 1 bf 1498 - 1500 -1.534523508459 -6.757968677071 6.636372687253 0.2920000000D+00 0.1000000000D+01 Atom H32 Shell 493 P 1 bf 1501 - 1503 -1.534523508459 -6.757968677071 6.636372687253 0.8406319923D-01 0.1000000000D+01 Atom H32 Shell 494 D 1 bf 1504 - 1508 -1.534523508459 -6.757968677071 6.636372687253 0.2062000000D+01 0.1000000000D+01 Atom H32 Shell 495 D 1 bf 1509 - 1513 -1.534523508459 -6.757968677071 6.636372687253 0.6620000000D+00 0.1000000000D+01 Atom H32 Shell 496 F 1 bf 1514 - 1520 -1.534523508459 -6.757968677071 6.636372687253 0.1397000000D+01 0.1000000000D+01 Atom H33 Shell 497 S 4 bf 1521 - 1521 0.027314451884 -3.902048468103 5.832302880706 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H33 Shell 498 S 1 bf 1522 - 1522 0.027314451884 -3.902048468103 5.832302880706 0.5985372500D+00 0.1000000000D+01 Atom H33 Shell 499 S 1 bf 1523 - 1523 0.027314451884 -3.902048468103 5.832302880706 0.2139762400D+00 0.1000000000D+01 Atom H33 Shell 500 S 1 bf 1524 - 1524 0.027314451884 -3.902048468103 5.832302880706 0.8031628600D-01 0.1000000000D+01 Atom H33 Shell 501 P 1 bf 1525 - 1527 0.027314451884 -3.902048468103 5.832302880706 0.2292000000D+01 0.1000000000D+01 Atom H33 Shell 502 P 1 bf 1528 - 1530 0.027314451884 -3.902048468103 5.832302880706 0.8380000000D+00 0.1000000000D+01 Atom H33 Shell 503 P 1 bf 1531 - 1533 0.027314451884 -3.902048468103 5.832302880706 0.2920000000D+00 0.1000000000D+01 Atom H33 Shell 504 P 1 bf 1534 - 1536 0.027314451884 -3.902048468103 5.832302880706 0.8406319923D-01 0.1000000000D+01 Atom H33 Shell 505 D 1 bf 1537 - 1541 0.027314451884 -3.902048468103 5.832302880706 0.2062000000D+01 0.1000000000D+01 Atom H33 Shell 506 D 1 bf 1542 - 1546 0.027314451884 -3.902048468103 5.832302880706 0.6620000000D+00 0.1000000000D+01 Atom H33 Shell 507 F 1 bf 1547 - 1553 0.027314451884 -3.902048468103 5.832302880706 0.1397000000D+01 0.1000000000D+01 Atom H34 Shell 508 S 4 bf 1554 - 1554 -3.229257826390 -3.862438039860 6.663715215830 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H34 Shell 509 S 1 bf 1555 - 1555 -3.229257826390 -3.862438039860 6.663715215830 0.5985372500D+00 0.1000000000D+01 Atom H34 Shell 510 S 1 bf 1556 - 1556 -3.229257826390 -3.862438039860 6.663715215830 0.2139762400D+00 0.1000000000D+01 Atom H34 Shell 511 S 1 bf 1557 - 1557 -3.229257826390 -3.862438039860 6.663715215830 0.8031628600D-01 0.1000000000D+01 Atom H34 Shell 512 P 1 bf 1558 - 1560 -3.229257826390 -3.862438039860 6.663715215830 0.2292000000D+01 0.1000000000D+01 Atom H34 Shell 513 P 1 bf 1561 - 1563 -3.229257826390 -3.862438039860 6.663715215830 0.8380000000D+00 0.1000000000D+01 Atom H34 Shell 514 P 1 bf 1564 - 1566 -3.229257826390 -3.862438039860 6.663715215830 0.2920000000D+00 0.1000000000D+01 Atom H34 Shell 515 P 1 bf 1567 - 1569 -3.229257826390 -3.862438039860 6.663715215830 0.8406319923D-01 0.1000000000D+01 Atom H34 Shell 516 D 1 bf 1570 - 1574 -3.229257826390 -3.862438039860 6.663715215830 0.2062000000D+01 0.1000000000D+01 Atom H34 Shell 517 D 1 bf 1575 - 1579 -3.229257826390 -3.862438039860 6.663715215830 0.6620000000D+00 0.1000000000D+01 Atom H34 Shell 518 F 1 bf 1580 - 1586 -3.229257826390 -3.862438039860 6.663715215830 0.1397000000D+01 0.1000000000D+01 Atom C35 Shell 519 S 8 bf 1587 - 1587 -8.018970901545 4.449041334950 3.096843703589 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C35 Shell 520 S 2 bf 1588 - 1588 -8.018970901545 4.449041334950 3.096843703589 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C35 Shell 521 S 1 bf 1589 - 1589 -8.018970901545 4.449041334950 3.096843703589 0.5240395746D+01 0.1000000000D+01 Atom C35 Shell 522 S 1 bf 1590 - 1590 -8.018970901545 4.449041334950 3.096843703589 0.2290502238D+01 0.1000000000D+01 Atom C35 Shell 523 S 1 bf 1591 - 1591 -8.018970901545 4.449041334950 3.096843703589 0.6967328301D+00 0.1000000000D+01 Atom C35 Shell 524 S 1 bf 1592 - 1592 -8.018970901545 4.449041334950 3.096843703589 0.2759933736D+00 0.1000000000D+01 Atom C35 Shell 525 S 1 bf 1593 - 1593 -8.018970901545 4.449041334950 3.096843703589 0.1073988439D+00 0.1000000000D+01 Atom C35 Shell 526 S 1 bf 1594 - 1594 -8.018970901545 4.449041334950 3.096843703589 0.4498140490D-01 0.1000000000D+01 Atom C35 Shell 527 P 5 bf 1595 - 1597 -8.018970901545 4.449041334950 3.096843703589 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C35 Shell 528 P 1 bf 1598 - 1600 -8.018970901545 4.449041334950 3.096843703589 0.4605072556D+00 0.1000000000D+01 Atom C35 Shell 529 P 1 bf 1601 - 1603 -8.018970901545 4.449041334950 3.096843703589 0.1893753091D+00 0.1000000000D+01 Atom C35 Shell 530 P 1 bf 1604 - 1606 -8.018970901545 4.449041334950 3.096843703589 0.7598379161D-01 0.1000000000D+01 Atom C35 Shell 531 D 1 bf 1607 - 1611 -8.018970901545 4.449041334950 3.096843703589 0.1848000000D+01 0.1000000000D+01 Atom C35 Shell 532 D 1 bf 1612 - 1616 -8.018970901545 4.449041334950 3.096843703589 0.6490000000D+00 0.1000000000D+01 Atom C35 Shell 533 D 1 bf 1617 - 1621 -8.018970901545 4.449041334950 3.096843703589 0.2280000000D+00 0.1000000000D+01 Atom C35 Shell 534 D 1 bf 1622 - 1626 -8.018970901545 4.449041334950 3.096843703589 0.7688983042D-01 0.1000000000D+01 Atom C35 Shell 535 F 1 bf 1627 - 1633 -8.018970901545 4.449041334950 3.096843703589 0.1419000000D+01 0.1000000000D+01 Atom C35 Shell 536 F 1 bf 1634 - 1640 -8.018970901545 4.449041334950 3.096843703589 0.4850000000D+00 0.1000000000D+01 Atom C35 Shell 537 G 1 bf 1641 - 1649 -8.018970901545 4.449041334950 3.096843703589 0.1011000000D+01 0.1000000000D+01 Atom C36 Shell 538 S 8 bf 1650 - 1650 -7.255818866096 4.849962063382 5.880343758440 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C36 Shell 539 S 2 bf 1651 - 1651 -7.255818866096 4.849962063382 5.880343758440 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C36 Shell 540 S 1 bf 1652 - 1652 -7.255818866096 4.849962063382 5.880343758440 0.5240395746D+01 0.1000000000D+01 Atom C36 Shell 541 S 1 bf 1653 - 1653 -7.255818866096 4.849962063382 5.880343758440 0.2290502238D+01 0.1000000000D+01 Atom C36 Shell 542 S 1 bf 1654 - 1654 -7.255818866096 4.849962063382 5.880343758440 0.6967328301D+00 0.1000000000D+01 Atom C36 Shell 543 S 1 bf 1655 - 1655 -7.255818866096 4.849962063382 5.880343758440 0.2759933736D+00 0.1000000000D+01 Atom C36 Shell 544 S 1 bf 1656 - 1656 -7.255818866096 4.849962063382 5.880343758440 0.1073988439D+00 0.1000000000D+01 Atom C36 Shell 545 S 1 bf 1657 - 1657 -7.255818866096 4.849962063382 5.880343758440 0.4498140490D-01 0.1000000000D+01 Atom C36 Shell 546 P 5 bf 1658 - 1660 -7.255818866096 4.849962063382 5.880343758440 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C36 Shell 547 P 1 bf 1661 - 1663 -7.255818866096 4.849962063382 5.880343758440 0.4605072556D+00 0.1000000000D+01 Atom C36 Shell 548 P 1 bf 1664 - 1666 -7.255818866096 4.849962063382 5.880343758440 0.1893753091D+00 0.1000000000D+01 Atom C36 Shell 549 P 1 bf 1667 - 1669 -7.255818866096 4.849962063382 5.880343758440 0.7598379161D-01 0.1000000000D+01 Atom C36 Shell 550 D 1 bf 1670 - 1674 -7.255818866096 4.849962063382 5.880343758440 0.1848000000D+01 0.1000000000D+01 Atom C36 Shell 551 D 1 bf 1675 - 1679 -7.255818866096 4.849962063382 5.880343758440 0.6490000000D+00 0.1000000000D+01 Atom C36 Shell 552 D 1 bf 1680 - 1684 -7.255818866096 4.849962063382 5.880343758440 0.2280000000D+00 0.1000000000D+01 Atom C36 Shell 553 D 1 bf 1685 - 1689 -7.255818866096 4.849962063382 5.880343758440 0.7688983042D-01 0.1000000000D+01 Atom C36 Shell 554 F 1 bf 1690 - 1696 -7.255818866096 4.849962063382 5.880343758440 0.1419000000D+01 0.1000000000D+01 Atom C36 Shell 555 F 1 bf 1697 - 1703 -7.255818866096 4.849962063382 5.880343758440 0.4850000000D+00 0.1000000000D+01 Atom C36 Shell 556 G 1 bf 1704 - 1712 -7.255818866096 4.849962063382 5.880343758440 0.1011000000D+01 0.1000000000D+01 Atom H37 Shell 557 S 4 bf 1713 - 1713 -5.458821192793 5.873898952376 5.966681415200 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H37 Shell 558 S 1 bf 1714 - 1714 -5.458821192793 5.873898952376 5.966681415200 0.5985372500D+00 0.1000000000D+01 Atom H37 Shell 559 S 1 bf 1715 - 1715 -5.458821192793 5.873898952376 5.966681415200 0.2139762400D+00 0.1000000000D+01 Atom H37 Shell 560 S 1 bf 1716 - 1716 -5.458821192793 5.873898952376 5.966681415200 0.8031628600D-01 0.1000000000D+01 Atom H37 Shell 561 P 1 bf 1717 - 1719 -5.458821192793 5.873898952376 5.966681415200 0.2292000000D+01 0.1000000000D+01 Atom H37 Shell 562 P 1 bf 1720 - 1722 -5.458821192793 5.873898952376 5.966681415200 0.8380000000D+00 0.1000000000D+01 Atom H37 Shell 563 P 1 bf 1723 - 1725 -5.458821192793 5.873898952376 5.966681415200 0.2920000000D+00 0.1000000000D+01 Atom H37 Shell 564 P 1 bf 1726 - 1728 -5.458821192793 5.873898952376 5.966681415200 0.8406319923D-01 0.1000000000D+01 Atom H37 Shell 565 D 1 bf 1729 - 1733 -5.458821192793 5.873898952376 5.966681415200 0.2062000000D+01 0.1000000000D+01 Atom H37 Shell 566 D 1 bf 1734 - 1738 -5.458821192793 5.873898952376 5.966681415200 0.6620000000D+00 0.1000000000D+01 Atom H37 Shell 567 F 1 bf 1739 - 1745 -5.458821192793 5.873898952376 5.966681415200 0.1397000000D+01 0.1000000000D+01 Atom H38 Shell 568 S 4 bf 1746 - 1746 -8.662200014371 5.927634269453 6.947872460586 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H38 Shell 569 S 1 bf 1747 - 1747 -8.662200014371 5.927634269453 6.947872460586 0.5985372500D+00 0.1000000000D+01 Atom H38 Shell 570 S 1 bf 1748 - 1748 -8.662200014371 5.927634269453 6.947872460586 0.2139762400D+00 0.1000000000D+01 Atom H38 Shell 571 S 1 bf 1749 - 1749 -8.662200014371 5.927634269453 6.947872460586 0.8031628600D-01 0.1000000000D+01 Atom H38 Shell 572 P 1 bf 1750 - 1752 -8.662200014371 5.927634269453 6.947872460586 0.2292000000D+01 0.1000000000D+01 Atom H38 Shell 573 P 1 bf 1753 - 1755 -8.662200014371 5.927634269453 6.947872460586 0.8380000000D+00 0.1000000000D+01 Atom H38 Shell 574 P 1 bf 1756 - 1758 -8.662200014371 5.927634269453 6.947872460586 0.2920000000D+00 0.1000000000D+01 Atom H38 Shell 575 P 1 bf 1759 - 1761 -8.662200014371 5.927634269453 6.947872460586 0.8406319923D-01 0.1000000000D+01 Atom H38 Shell 576 D 1 bf 1762 - 1766 -8.662200014371 5.927634269453 6.947872460586 0.2062000000D+01 0.1000000000D+01 Atom H38 Shell 577 D 1 bf 1767 - 1771 -8.662200014371 5.927634269453 6.947872460586 0.6620000000D+00 0.1000000000D+01 Atom H38 Shell 578 F 1 bf 1772 - 1778 -8.662200014371 5.927634269453 6.947872460586 0.1397000000D+01 0.1000000000D+01 Atom H39 Shell 579 S 4 bf 1779 - 1779 -7.014793345469 3.014411619183 6.806916743963 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H39 Shell 580 S 1 bf 1780 - 1780 -7.014793345469 3.014411619183 6.806916743963 0.5985372500D+00 0.1000000000D+01 Atom H39 Shell 581 S 1 bf 1781 - 1781 -7.014793345469 3.014411619183 6.806916743963 0.2139762400D+00 0.1000000000D+01 Atom H39 Shell 582 S 1 bf 1782 - 1782 -7.014793345469 3.014411619183 6.806916743963 0.8031628600D-01 0.1000000000D+01 Atom H39 Shell 583 P 1 bf 1783 - 1785 -7.014793345469 3.014411619183 6.806916743963 0.2292000000D+01 0.1000000000D+01 Atom H39 Shell 584 P 1 bf 1786 - 1788 -7.014793345469 3.014411619183 6.806916743963 0.8380000000D+00 0.1000000000D+01 Atom H39 Shell 585 P 1 bf 1789 - 1791 -7.014793345469 3.014411619183 6.806916743963 0.2920000000D+00 0.1000000000D+01 Atom H39 Shell 586 P 1 bf 1792 - 1794 -7.014793345469 3.014411619183 6.806916743963 0.8406319923D-01 0.1000000000D+01 Atom H39 Shell 587 D 1 bf 1795 - 1799 -7.014793345469 3.014411619183 6.806916743963 0.2062000000D+01 0.1000000000D+01 Atom H39 Shell 588 D 1 bf 1800 - 1804 -7.014793345469 3.014411619183 6.806916743963 0.6620000000D+00 0.1000000000D+01 Atom H39 Shell 589 F 1 bf 1805 - 1811 -7.014793345469 3.014411619183 6.806916743963 0.1397000000D+01 0.1000000000D+01 Atom C40 Shell 590 S 8 bf 1812 - 1812 -10.563864675971 3.031519787854 3.041314324800 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C40 Shell 591 S 2 bf 1813 - 1813 -10.563864675971 3.031519787854 3.041314324800 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C40 Shell 592 S 1 bf 1814 - 1814 -10.563864675971 3.031519787854 3.041314324800 0.5240395746D+01 0.1000000000D+01 Atom C40 Shell 593 S 1 bf 1815 - 1815 -10.563864675971 3.031519787854 3.041314324800 0.2290502238D+01 0.1000000000D+01 Atom C40 Shell 594 S 1 bf 1816 - 1816 -10.563864675971 3.031519787854 3.041314324800 0.6967328301D+00 0.1000000000D+01 Atom C40 Shell 595 S 1 bf 1817 - 1817 -10.563864675971 3.031519787854 3.041314324800 0.2759933736D+00 0.1000000000D+01 Atom C40 Shell 596 S 1 bf 1818 - 1818 -10.563864675971 3.031519787854 3.041314324800 0.1073988439D+00 0.1000000000D+01 Atom C40 Shell 597 S 1 bf 1819 - 1819 -10.563864675971 3.031519787854 3.041314324800 0.4498140490D-01 0.1000000000D+01 Atom C40 Shell 598 P 5 bf 1820 - 1822 -10.563864675971 3.031519787854 3.041314324800 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C40 Shell 599 P 1 bf 1823 - 1825 -10.563864675971 3.031519787854 3.041314324800 0.4605072556D+00 0.1000000000D+01 Atom C40 Shell 600 P 1 bf 1826 - 1828 -10.563864675971 3.031519787854 3.041314324800 0.1893753091D+00 0.1000000000D+01 Atom C40 Shell 601 P 1 bf 1829 - 1831 -10.563864675971 3.031519787854 3.041314324800 0.7598379161D-01 0.1000000000D+01 Atom C40 Shell 602 D 1 bf 1832 - 1836 -10.563864675971 3.031519787854 3.041314324800 0.1848000000D+01 0.1000000000D+01 Atom C40 Shell 603 D 1 bf 1837 - 1841 -10.563864675971 3.031519787854 3.041314324800 0.6490000000D+00 0.1000000000D+01 Atom C40 Shell 604 D 1 bf 1842 - 1846 -10.563864675971 3.031519787854 3.041314324800 0.2280000000D+00 0.1000000000D+01 Atom C40 Shell 605 D 1 bf 1847 - 1851 -10.563864675971 3.031519787854 3.041314324800 0.7688983042D-01 0.1000000000D+01 Atom C40 Shell 606 F 1 bf 1852 - 1858 -10.563864675971 3.031519787854 3.041314324800 0.1419000000D+01 0.1000000000D+01 Atom C40 Shell 607 F 1 bf 1859 - 1865 -10.563864675971 3.031519787854 3.041314324800 0.4850000000D+00 0.1000000000D+01 Atom C40 Shell 608 G 1 bf 1866 - 1874 -10.563864675971 3.031519787854 3.041314324800 0.1011000000D+01 0.1000000000D+01 Atom H41 Shell 609 S 4 bf 1875 - 1875 -11.160894622678 2.751686381511 1.079352308915 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H41 Shell 610 S 1 bf 1876 - 1876 -11.160894622678 2.751686381511 1.079352308915 0.5985372500D+00 0.1000000000D+01 Atom H41 Shell 611 S 1 bf 1877 - 1877 -11.160894622678 2.751686381511 1.079352308915 0.2139762400D+00 0.1000000000D+01 Atom H41 Shell 612 S 1 bf 1878 - 1878 -11.160894622678 2.751686381511 1.079352308915 0.8031628600D-01 0.1000000000D+01 Atom H41 Shell 613 P 1 bf 1879 - 1881 -11.160894622678 2.751686381511 1.079352308915 0.2292000000D+01 0.1000000000D+01 Atom H41 Shell 614 P 1 bf 1882 - 1884 -11.160894622678 2.751686381511 1.079352308915 0.8380000000D+00 0.1000000000D+01 Atom H41 Shell 615 P 1 bf 1885 - 1887 -11.160894622678 2.751686381511 1.079352308915 0.2920000000D+00 0.1000000000D+01 Atom H41 Shell 616 P 1 bf 1888 - 1890 -11.160894622678 2.751686381511 1.079352308915 0.8406319923D-01 0.1000000000D+01 Atom H41 Shell 617 D 1 bf 1891 - 1895 -11.160894622678 2.751686381511 1.079352308915 0.2062000000D+01 0.1000000000D+01 Atom H41 Shell 618 D 1 bf 1896 - 1900 -11.160894622678 2.751686381511 1.079352308915 0.6620000000D+00 0.1000000000D+01 Atom H41 Shell 619 F 1 bf 1901 - 1907 -11.160894622678 2.751686381511 1.079352308915 0.1397000000D+01 0.1000000000D+01 Atom H42 Shell 620 S 4 bf 1908 - 1908 -10.344047244008 1.176589102743 3.933462223473 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H42 Shell 621 S 1 bf 1909 - 1909 -10.344047244008 1.176589102743 3.933462223473 0.5985372500D+00 0.1000000000D+01 Atom H42 Shell 622 S 1 bf 1910 - 1910 -10.344047244008 1.176589102743 3.933462223473 0.2139762400D+00 0.1000000000D+01 Atom H42 Shell 623 S 1 bf 1911 - 1911 -10.344047244008 1.176589102743 3.933462223473 0.8031628600D-01 0.1000000000D+01 Atom H42 Shell 624 P 1 bf 1912 - 1914 -10.344047244008 1.176589102743 3.933462223473 0.2292000000D+01 0.1000000000D+01 Atom H42 Shell 625 P 1 bf 1915 - 1917 -10.344047244008 1.176589102743 3.933462223473 0.8380000000D+00 0.1000000000D+01 Atom H42 Shell 626 P 1 bf 1918 - 1920 -10.344047244008 1.176589102743 3.933462223473 0.2920000000D+00 0.1000000000D+01 Atom H42 Shell 627 P 1 bf 1921 - 1923 -10.344047244008 1.176589102743 3.933462223473 0.8406319923D-01 0.1000000000D+01 Atom H42 Shell 628 D 1 bf 1924 - 1928 -10.344047244008 1.176589102743 3.933462223473 0.2062000000D+01 0.1000000000D+01 Atom H42 Shell 629 D 1 bf 1929 - 1933 -10.344047244008 1.176589102743 3.933462223473 0.6620000000D+00 0.1000000000D+01 Atom H42 Shell 630 F 1 bf 1934 - 1940 -10.344047244008 1.176589102743 3.933462223473 0.1397000000D+01 0.1000000000D+01 Atom H43 Shell 631 S 4 bf 1941 - 1941 -12.067914969187 4.048365637753 4.032833393201 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H43 Shell 632 S 1 bf 1942 - 1942 -12.067914969187 4.048365637753 4.032833393201 0.5985372500D+00 0.1000000000D+01 Atom H43 Shell 633 S 1 bf 1943 - 1943 -12.067914969187 4.048365637753 4.032833393201 0.2139762400D+00 0.1000000000D+01 Atom H43 Shell 634 S 1 bf 1944 - 1944 -12.067914969187 4.048365637753 4.032833393201 0.8031628600D-01 0.1000000000D+01 Atom H43 Shell 635 P 1 bf 1945 - 1947 -12.067914969187 4.048365637753 4.032833393201 0.2292000000D+01 0.1000000000D+01 Atom H43 Shell 636 P 1 bf 1948 - 1950 -12.067914969187 4.048365637753 4.032833393201 0.8380000000D+00 0.1000000000D+01 Atom H43 Shell 637 P 1 bf 1951 - 1953 -12.067914969187 4.048365637753 4.032833393201 0.2920000000D+00 0.1000000000D+01 Atom H43 Shell 638 P 1 bf 1954 - 1956 -12.067914969187 4.048365637753 4.032833393201 0.8406319923D-01 0.1000000000D+01 Atom H43 Shell 639 D 1 bf 1957 - 1961 -12.067914969187 4.048365637753 4.032833393201 0.2062000000D+01 0.1000000000D+01 Atom H43 Shell 640 D 1 bf 1962 - 1966 -12.067914969187 4.048365637753 4.032833393201 0.6620000000D+00 0.1000000000D+01 Atom H43 Shell 641 F 1 bf 1967 - 1973 -12.067914969187 4.048365637753 4.032833393201 0.1397000000D+01 0.1000000000D+01 Atom C44 Shell 642 S 8 bf 1974 - 1974 -8.394852586260 7.061796869134 1.864544088683 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C44 Shell 643 S 2 bf 1975 - 1975 -8.394852586260 7.061796869134 1.864544088683 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C44 Shell 644 S 1 bf 1976 - 1976 -8.394852586260 7.061796869134 1.864544088683 0.5240395746D+01 0.1000000000D+01 Atom C44 Shell 645 S 1 bf 1977 - 1977 -8.394852586260 7.061796869134 1.864544088683 0.2290502238D+01 0.1000000000D+01 Atom C44 Shell 646 S 1 bf 1978 - 1978 -8.394852586260 7.061796869134 1.864544088683 0.6967328301D+00 0.1000000000D+01 Atom C44 Shell 647 S 1 bf 1979 - 1979 -8.394852586260 7.061796869134 1.864544088683 0.2759933736D+00 0.1000000000D+01 Atom C44 Shell 648 S 1 bf 1980 - 1980 -8.394852586260 7.061796869134 1.864544088683 0.1073988439D+00 0.1000000000D+01 Atom C44 Shell 649 S 1 bf 1981 - 1981 -8.394852586260 7.061796869134 1.864544088683 0.4498140490D-01 0.1000000000D+01 Atom C44 Shell 650 P 5 bf 1982 - 1984 -8.394852586260 7.061796869134 1.864544088683 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C44 Shell 651 P 1 bf 1985 - 1987 -8.394852586260 7.061796869134 1.864544088683 0.4605072556D+00 0.1000000000D+01 Atom C44 Shell 652 P 1 bf 1988 - 1990 -8.394852586260 7.061796869134 1.864544088683 0.1893753091D+00 0.1000000000D+01 Atom C44 Shell 653 P 1 bf 1991 - 1993 -8.394852586260 7.061796869134 1.864544088683 0.7598379161D-01 0.1000000000D+01 Atom C44 Shell 654 D 1 bf 1994 - 1998 -8.394852586260 7.061796869134 1.864544088683 0.1848000000D+01 0.1000000000D+01 Atom C44 Shell 655 D 1 bf 1999 - 2003 -8.394852586260 7.061796869134 1.864544088683 0.6490000000D+00 0.1000000000D+01 Atom C44 Shell 656 D 1 bf 2004 - 2008 -8.394852586260 7.061796869134 1.864544088683 0.2280000000D+00 0.1000000000D+01 Atom C44 Shell 657 D 1 bf 2009 - 2013 -8.394852586260 7.061796869134 1.864544088683 0.7688983042D-01 0.1000000000D+01 Atom C44 Shell 658 F 1 bf 2014 - 2020 -8.394852586260 7.061796869134 1.864544088683 0.1419000000D+01 0.1000000000D+01 Atom C44 Shell 659 F 1 bf 2021 - 2027 -8.394852586260 7.061796869134 1.864544088683 0.4850000000D+00 0.1000000000D+01 Atom C44 Shell 660 G 1 bf 2028 - 2036 -8.394852586260 7.061796869134 1.864544088683 0.1011000000D+01 0.1000000000D+01 Atom H45 Shell 661 S 4 bf 2037 - 2037 -6.612061474407 8.112342809260 1.911089577388 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H45 Shell 662 S 1 bf 2038 - 2038 -6.612061474407 8.112342809260 1.911089577388 0.5985372500D+00 0.1000000000D+01 Atom H45 Shell 663 S 1 bf 2039 - 2039 -6.612061474407 8.112342809260 1.911089577388 0.2139762400D+00 0.1000000000D+01 Atom H45 Shell 664 S 1 bf 2040 - 2040 -6.612061474407 8.112342809260 1.911089577388 0.8031628600D-01 0.1000000000D+01 Atom H45 Shell 665 P 1 bf 2041 - 2043 -6.612061474407 8.112342809260 1.911089577388 0.2292000000D+01 0.1000000000D+01 Atom H45 Shell 666 P 1 bf 2044 - 2046 -6.612061474407 8.112342809260 1.911089577388 0.8380000000D+00 0.1000000000D+01 Atom H45 Shell 667 P 1 bf 2047 - 2049 -6.612061474407 8.112342809260 1.911089577388 0.2920000000D+00 0.1000000000D+01 Atom H45 Shell 668 P 1 bf 2050 - 2052 -6.612061474407 8.112342809260 1.911089577388 0.8406319923D-01 0.1000000000D+01 Atom H45 Shell 669 D 1 bf 2053 - 2057 -6.612061474407 8.112342809260 1.911089577388 0.2062000000D+01 0.1000000000D+01 Atom H45 Shell 670 D 1 bf 2058 - 2062 -6.612061474407 8.112342809260 1.911089577388 0.6620000000D+00 0.1000000000D+01 Atom H45 Shell 671 F 1 bf 2063 - 2069 -6.612061474407 8.112342809260 1.911089577388 0.1397000000D+01 0.1000000000D+01 Atom H46 Shell 672 S 4 bf 2070 - 2070 -8.964928016326 6.821788234703 -0.110557329421 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H46 Shell 673 S 1 bf 2071 - 2071 -8.964928016326 6.821788234703 -0.110557329421 0.5985372500D+00 0.1000000000D+01 Atom H46 Shell 674 S 1 bf 2072 - 2072 -8.964928016326 6.821788234703 -0.110557329421 0.2139762400D+00 0.1000000000D+01 Atom H46 Shell 675 S 1 bf 2073 - 2073 -8.964928016326 6.821788234703 -0.110557329421 0.8031628600D-01 0.1000000000D+01 Atom H46 Shell 676 P 1 bf 2074 - 2076 -8.964928016326 6.821788234703 -0.110557329421 0.2292000000D+01 0.1000000000D+01 Atom H46 Shell 677 P 1 bf 2077 - 2079 -8.964928016326 6.821788234703 -0.110557329421 0.8380000000D+00 0.1000000000D+01 Atom H46 Shell 678 P 1 bf 2080 - 2082 -8.964928016326 6.821788234703 -0.110557329421 0.2920000000D+00 0.1000000000D+01 Atom H46 Shell 679 P 1 bf 2083 - 2085 -8.964928016326 6.821788234703 -0.110557329421 0.8406319923D-01 0.1000000000D+01 Atom H46 Shell 680 D 1 bf 2086 - 2090 -8.964928016326 6.821788234703 -0.110557329421 0.2062000000D+01 0.1000000000D+01 Atom H46 Shell 681 D 1 bf 2091 - 2095 -8.964928016326 6.821788234703 -0.110557329421 0.6620000000D+00 0.1000000000D+01 Atom H46 Shell 682 F 1 bf 2096 - 2102 -8.964928016326 6.821788234703 -0.110557329421 0.1397000000D+01 0.1000000000D+01 Atom H47 Shell 683 S 4 bf 2103 - 2103 -9.837166315617 8.196947655164 2.818816431859 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H47 Shell 684 S 1 bf 2104 - 2104 -9.837166315617 8.196947655164 2.818816431859 0.5985372500D+00 0.1000000000D+01 Atom H47 Shell 685 S 1 bf 2105 - 2105 -9.837166315617 8.196947655164 2.818816431859 0.2139762400D+00 0.1000000000D+01 Atom H47 Shell 686 S 1 bf 2106 - 2106 -9.837166315617 8.196947655164 2.818816431859 0.8031628600D-01 0.1000000000D+01 Atom H47 Shell 687 P 1 bf 2107 - 2109 -9.837166315617 8.196947655164 2.818816431859 0.2292000000D+01 0.1000000000D+01 Atom H47 Shell 688 P 1 bf 2110 - 2112 -9.837166315617 8.196947655164 2.818816431859 0.8380000000D+00 0.1000000000D+01 Atom H47 Shell 689 P 1 bf 2113 - 2115 -9.837166315617 8.196947655164 2.818816431859 0.2920000000D+00 0.1000000000D+01 Atom H47 Shell 690 P 1 bf 2116 - 2118 -9.837166315617 8.196947655164 2.818816431859 0.8406319923D-01 0.1000000000D+01 Atom H47 Shell 691 D 1 bf 2119 - 2123 -9.837166315617 8.196947655164 2.818816431859 0.2062000000D+01 0.1000000000D+01 Atom H47 Shell 692 D 1 bf 2124 - 2128 -9.837166315617 8.196947655164 2.818816431859 0.6620000000D+00 0.1000000000D+01 Atom H47 Shell 693 F 1 bf 2129 - 2135 -9.837166315617 8.196947655164 2.818816431859 0.1397000000D+01 0.1000000000D+01 Atom C48 Shell 694 S 8 bf 2136 - 2136 2.736631916201 4.240647889980 0.179829727898 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C48 Shell 695 S 2 bf 2137 - 2137 2.736631916201 4.240647889980 0.179829727898 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C48 Shell 696 S 1 bf 2138 - 2138 2.736631916201 4.240647889980 0.179829727898 0.5240395746D+01 0.1000000000D+01 Atom C48 Shell 697 S 1 bf 2139 - 2139 2.736631916201 4.240647889980 0.179829727898 0.2290502238D+01 0.1000000000D+01 Atom C48 Shell 698 S 1 bf 2140 - 2140 2.736631916201 4.240647889980 0.179829727898 0.6967328301D+00 0.1000000000D+01 Atom C48 Shell 699 S 1 bf 2141 - 2141 2.736631916201 4.240647889980 0.179829727898 0.2759933736D+00 0.1000000000D+01 Atom C48 Shell 700 S 1 bf 2142 - 2142 2.736631916201 4.240647889980 0.179829727898 0.1073988439D+00 0.1000000000D+01 Atom C48 Shell 701 S 1 bf 2143 - 2143 2.736631916201 4.240647889980 0.179829727898 0.4498140490D-01 0.1000000000D+01 Atom C48 Shell 702 P 5 bf 2144 - 2146 2.736631916201 4.240647889980 0.179829727898 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C48 Shell 703 P 1 bf 2147 - 2149 2.736631916201 4.240647889980 0.179829727898 0.4605072556D+00 0.1000000000D+01 Atom C48 Shell 704 P 1 bf 2150 - 2152 2.736631916201 4.240647889980 0.179829727898 0.1893753091D+00 0.1000000000D+01 Atom C48 Shell 705 P 1 bf 2153 - 2155 2.736631916201 4.240647889980 0.179829727898 0.7598379161D-01 0.1000000000D+01 Atom C48 Shell 706 D 1 bf 2156 - 2160 2.736631916201 4.240647889980 0.179829727898 0.1848000000D+01 0.1000000000D+01 Atom C48 Shell 707 D 1 bf 2161 - 2165 2.736631916201 4.240647889980 0.179829727898 0.6490000000D+00 0.1000000000D+01 Atom C48 Shell 708 D 1 bf 2166 - 2170 2.736631916201 4.240647889980 0.179829727898 0.2280000000D+00 0.1000000000D+01 Atom C48 Shell 709 D 1 bf 2171 - 2175 2.736631916201 4.240647889980 0.179829727898 0.7688983042D-01 0.1000000000D+01 Atom C48 Shell 710 F 1 bf 2176 - 2182 2.736631916201 4.240647889980 0.179829727898 0.1419000000D+01 0.1000000000D+01 Atom C48 Shell 711 F 1 bf 2183 - 2189 2.736631916201 4.240647889980 0.179829727898 0.4850000000D+00 0.1000000000D+01 Atom C48 Shell 712 G 1 bf 2190 - 2198 2.736631916201 4.240647889980 0.179829727898 0.1011000000D+01 0.1000000000D+01 Atom C49 Shell 713 S 8 bf 2199 - 2199 4.848928399531 2.784790323598 -1.200724873053 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C49 Shell 714 S 2 bf 2200 - 2200 4.848928399531 2.784790323598 -1.200724873053 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C49 Shell 715 S 1 bf 2201 - 2201 4.848928399531 2.784790323598 -1.200724873053 0.5240395746D+01 0.1000000000D+01 Atom C49 Shell 716 S 1 bf 2202 - 2202 4.848928399531 2.784790323598 -1.200724873053 0.2290502238D+01 0.1000000000D+01 Atom C49 Shell 717 S 1 bf 2203 - 2203 4.848928399531 2.784790323598 -1.200724873053 0.6967328301D+00 0.1000000000D+01 Atom C49 Shell 718 S 1 bf 2204 - 2204 4.848928399531 2.784790323598 -1.200724873053 0.2759933736D+00 0.1000000000D+01 Atom C49 Shell 719 S 1 bf 2205 - 2205 4.848928399531 2.784790323598 -1.200724873053 0.1073988439D+00 0.1000000000D+01 Atom C49 Shell 720 S 1 bf 2206 - 2206 4.848928399531 2.784790323598 -1.200724873053 0.4498140490D-01 0.1000000000D+01 Atom C49 Shell 721 P 5 bf 2207 - 2209 4.848928399531 2.784790323598 -1.200724873053 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C49 Shell 722 P 1 bf 2210 - 2212 4.848928399531 2.784790323598 -1.200724873053 0.4605072556D+00 0.1000000000D+01 Atom C49 Shell 723 P 1 bf 2213 - 2215 4.848928399531 2.784790323598 -1.200724873053 0.1893753091D+00 0.1000000000D+01 Atom C49 Shell 724 P 1 bf 2216 - 2218 4.848928399531 2.784790323598 -1.200724873053 0.7598379161D-01 0.1000000000D+01 Atom C49 Shell 725 D 1 bf 2219 - 2223 4.848928399531 2.784790323598 -1.200724873053 0.1848000000D+01 0.1000000000D+01 Atom C49 Shell 726 D 1 bf 2224 - 2228 4.848928399531 2.784790323598 -1.200724873053 0.6490000000D+00 0.1000000000D+01 Atom C49 Shell 727 D 1 bf 2229 - 2233 4.848928399531 2.784790323598 -1.200724873053 0.2280000000D+00 0.1000000000D+01 Atom C49 Shell 728 D 1 bf 2234 - 2238 4.848928399531 2.784790323598 -1.200724873053 0.7688983042D-01 0.1000000000D+01 Atom C49 Shell 729 F 1 bf 2239 - 2245 4.848928399531 2.784790323598 -1.200724873053 0.1419000000D+01 0.1000000000D+01 Atom C49 Shell 730 F 1 bf 2246 - 2252 4.848928399531 2.784790323598 -1.200724873053 0.4850000000D+00 0.1000000000D+01 Atom C49 Shell 731 G 1 bf 2253 - 2261 4.848928399531 2.784790323598 -1.200724873053 0.1011000000D+01 0.1000000000D+01 Atom H50 Shell 732 S 4 bf 2262 - 2262 6.670766612661 3.762377429661 -1.133229036875 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H50 Shell 733 S 1 bf 2263 - 2263 6.670766612661 3.762377429661 -1.133229036875 0.5985372500D+00 0.1000000000D+01 Atom H50 Shell 734 S 1 bf 2264 - 2264 6.670766612661 3.762377429661 -1.133229036875 0.2139762400D+00 0.1000000000D+01 Atom H50 Shell 735 S 1 bf 2265 - 2265 6.670766612661 3.762377429661 -1.133229036875 0.8031628600D-01 0.1000000000D+01 Atom H50 Shell 736 P 1 bf 2266 - 2268 6.670766612661 3.762377429661 -1.133229036875 0.2292000000D+01 0.1000000000D+01 Atom H50 Shell 737 P 1 bf 2269 - 2271 6.670766612661 3.762377429661 -1.133229036875 0.8380000000D+00 0.1000000000D+01 Atom H50 Shell 738 P 1 bf 2272 - 2274 6.670766612661 3.762377429661 -1.133229036875 0.2920000000D+00 0.1000000000D+01 Atom H50 Shell 739 P 1 bf 2275 - 2277 6.670766612661 3.762377429661 -1.133229036875 0.8406319923D-01 0.1000000000D+01 Atom H50 Shell 740 D 1 bf 2278 - 2282 6.670766612661 3.762377429661 -1.133229036875 0.2062000000D+01 0.1000000000D+01 Atom H50 Shell 741 D 1 bf 2283 - 2287 6.670766612661 3.762377429661 -1.133229036875 0.6620000000D+00 0.1000000000D+01 Atom H50 Shell 742 F 1 bf 2288 - 2294 6.670766612661 3.762377429661 -1.133229036875 0.1397000000D+01 0.1000000000D+01 Atom H51 Shell 743 S 4 bf 2295 - 2295 5.086860830970 0.919648037582 -0.335331954455 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H51 Shell 744 S 1 bf 2296 - 2296 5.086860830970 0.919648037582 -0.335331954455 0.5985372500D+00 0.1000000000D+01 Atom H51 Shell 745 S 1 bf 2297 - 2297 5.086860830970 0.919648037582 -0.335331954455 0.2139762400D+00 0.1000000000D+01 Atom H51 Shell 746 S 1 bf 2298 - 2298 5.086860830970 0.919648037582 -0.335331954455 0.8031628600D-01 0.1000000000D+01 Atom H51 Shell 747 P 1 bf 2299 - 2301 5.086860830970 0.919648037582 -0.335331954455 0.2292000000D+01 0.1000000000D+01 Atom H51 Shell 748 P 1 bf 2302 - 2304 5.086860830970 0.919648037582 -0.335331954455 0.8380000000D+00 0.1000000000D+01 Atom H51 Shell 749 P 1 bf 2305 - 2307 5.086860830970 0.919648037582 -0.335331954455 0.2920000000D+00 0.1000000000D+01 Atom H51 Shell 750 P 1 bf 2308 - 2310 5.086860830970 0.919648037582 -0.335331954455 0.8406319923D-01 0.1000000000D+01 Atom H51 Shell 751 D 1 bf 2311 - 2315 5.086860830970 0.919648037582 -0.335331954455 0.2062000000D+01 0.1000000000D+01 Atom H51 Shell 752 D 1 bf 2316 - 2320 5.086860830970 0.919648037582 -0.335331954455 0.6620000000D+00 0.1000000000D+01 Atom H51 Shell 753 F 1 bf 2321 - 2327 5.086860830970 0.919648037582 -0.335331954455 0.1397000000D+01 0.1000000000D+01 Atom H52 Shell 754 S 4 bf 2328 - 2328 4.328072071683 2.526989297810 -3.187228512577 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H52 Shell 755 S 1 bf 2329 - 2329 4.328072071683 2.526989297810 -3.187228512577 0.5985372500D+00 0.1000000000D+01 Atom H52 Shell 756 S 1 bf 2330 - 2330 4.328072071683 2.526989297810 -3.187228512577 0.2139762400D+00 0.1000000000D+01 Atom H52 Shell 757 S 1 bf 2331 - 2331 4.328072071683 2.526989297810 -3.187228512577 0.8031628600D-01 0.1000000000D+01 Atom H52 Shell 758 P 1 bf 2332 - 2334 4.328072071683 2.526989297810 -3.187228512577 0.2292000000D+01 0.1000000000D+01 Atom H52 Shell 759 P 1 bf 2335 - 2337 4.328072071683 2.526989297810 -3.187228512577 0.8380000000D+00 0.1000000000D+01 Atom H52 Shell 760 P 1 bf 2338 - 2340 4.328072071683 2.526989297810 -3.187228512577 0.2920000000D+00 0.1000000000D+01 Atom H52 Shell 761 P 1 bf 2341 - 2343 4.328072071683 2.526989297810 -3.187228512577 0.8406319923D-01 0.1000000000D+01 Atom H52 Shell 762 D 1 bf 2344 - 2348 4.328072071683 2.526989297810 -3.187228512577 0.2062000000D+01 0.1000000000D+01 Atom H52 Shell 763 D 1 bf 2349 - 2353 4.328072071683 2.526989297810 -3.187228512577 0.6620000000D+00 0.1000000000D+01 Atom H52 Shell 764 F 1 bf 2354 - 2360 4.328072071683 2.526989297810 -3.187228512577 0.1397000000D+01 0.1000000000D+01 Atom C53 Shell 765 S 8 bf 2361 - 2361 2.483361984276 6.871715301702 -1.045657549365 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C53 Shell 766 S 2 bf 2362 - 2362 2.483361984276 6.871715301702 -1.045657549365 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C53 Shell 767 S 1 bf 2363 - 2363 2.483361984276 6.871715301702 -1.045657549365 0.5240395746D+01 0.1000000000D+01 Atom C53 Shell 768 S 1 bf 2364 - 2364 2.483361984276 6.871715301702 -1.045657549365 0.2290502238D+01 0.1000000000D+01 Atom C53 Shell 769 S 1 bf 2365 - 2365 2.483361984276 6.871715301702 -1.045657549365 0.6967328301D+00 0.1000000000D+01 Atom C53 Shell 770 S 1 bf 2366 - 2366 2.483361984276 6.871715301702 -1.045657549365 0.2759933736D+00 0.1000000000D+01 Atom C53 Shell 771 S 1 bf 2367 - 2367 2.483361984276 6.871715301702 -1.045657549365 0.1073988439D+00 0.1000000000D+01 Atom C53 Shell 772 S 1 bf 2368 - 2368 2.483361984276 6.871715301702 -1.045657549365 0.4498140490D-01 0.1000000000D+01 Atom C53 Shell 773 P 5 bf 2369 - 2371 2.483361984276 6.871715301702 -1.045657549365 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C53 Shell 774 P 1 bf 2372 - 2374 2.483361984276 6.871715301702 -1.045657549365 0.4605072556D+00 0.1000000000D+01 Atom C53 Shell 775 P 1 bf 2375 - 2377 2.483361984276 6.871715301702 -1.045657549365 0.1893753091D+00 0.1000000000D+01 Atom C53 Shell 776 P 1 bf 2378 - 2380 2.483361984276 6.871715301702 -1.045657549365 0.7598379161D-01 0.1000000000D+01 Atom C53 Shell 777 D 1 bf 2381 - 2385 2.483361984276 6.871715301702 -1.045657549365 0.1848000000D+01 0.1000000000D+01 Atom C53 Shell 778 D 1 bf 2386 - 2390 2.483361984276 6.871715301702 -1.045657549365 0.6490000000D+00 0.1000000000D+01 Atom C53 Shell 779 D 1 bf 2391 - 2395 2.483361984276 6.871715301702 -1.045657549365 0.2280000000D+00 0.1000000000D+01 Atom C53 Shell 780 D 1 bf 2396 - 2400 2.483361984276 6.871715301702 -1.045657549365 0.7688983042D-01 0.1000000000D+01 Atom C53 Shell 781 F 1 bf 2401 - 2407 2.483361984276 6.871715301702 -1.045657549365 0.1419000000D+01 0.1000000000D+01 Atom C53 Shell 782 F 1 bf 2408 - 2414 2.483361984276 6.871715301702 -1.045657549365 0.4850000000D+00 0.1000000000D+01 Atom C53 Shell 783 G 1 bf 2415 - 2423 2.483361984276 6.871715301702 -1.045657549365 0.1011000000D+01 0.1000000000D+01 Atom H54 Shell 784 S 4 bf 2424 - 2424 1.004081259510 7.947739602471 -0.077005589315 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H54 Shell 785 S 1 bf 2425 - 2425 1.004081259510 7.947739602471 -0.077005589315 0.5985372500D+00 0.1000000000D+01 Atom H54 Shell 786 S 1 bf 2426 - 2426 1.004081259510 7.947739602471 -0.077005589315 0.2139762400D+00 0.1000000000D+01 Atom H54 Shell 787 S 1 bf 2427 - 2427 1.004081259510 7.947739602471 -0.077005589315 0.8031628600D-01 0.1000000000D+01 Atom H54 Shell 788 P 1 bf 2428 - 2430 1.004081259510 7.947739602471 -0.077005589315 0.2292000000D+01 0.1000000000D+01 Atom H54 Shell 789 P 1 bf 2431 - 2433 1.004081259510 7.947739602471 -0.077005589315 0.8380000000D+00 0.1000000000D+01 Atom H54 Shell 790 P 1 bf 2434 - 2436 1.004081259510 7.947739602471 -0.077005589315 0.2920000000D+00 0.1000000000D+01 Atom H54 Shell 791 P 1 bf 2437 - 2439 1.004081259510 7.947739602471 -0.077005589315 0.8406319923D-01 0.1000000000D+01 Atom H54 Shell 792 D 1 bf 2440 - 2444 1.004081259510 7.947739602471 -0.077005589315 0.2062000000D+01 0.1000000000D+01 Atom H54 Shell 793 D 1 bf 2445 - 2449 1.004081259510 7.947739602471 -0.077005589315 0.6620000000D+00 0.1000000000D+01 Atom H54 Shell 794 F 1 bf 2450 - 2456 1.004081259510 7.947739602471 -0.077005589315 0.1397000000D+01 0.1000000000D+01 Atom H55 Shell 795 S 4 bf 2457 - 2457 4.236628749745 7.966264116963 -0.960543191146 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H55 Shell 796 S 1 bf 2458 - 2458 4.236628749745 7.966264116963 -0.960543191146 0.5985372500D+00 0.1000000000D+01 Atom H55 Shell 797 S 1 bf 2459 - 2459 4.236628749745 7.966264116963 -0.960543191146 0.2139762400D+00 0.1000000000D+01 Atom H55 Shell 798 S 1 bf 2460 - 2460 4.236628749745 7.966264116963 -0.960543191146 0.8031628600D-01 0.1000000000D+01 Atom H55 Shell 799 P 1 bf 2461 - 2463 4.236628749745 7.966264116963 -0.960543191146 0.2292000000D+01 0.1000000000D+01 Atom H55 Shell 800 P 1 bf 2464 - 2466 4.236628749745 7.966264116963 -0.960543191146 0.8380000000D+00 0.1000000000D+01 Atom H55 Shell 801 P 1 bf 2467 - 2469 4.236628749745 7.966264116963 -0.960543191146 0.2920000000D+00 0.1000000000D+01 Atom H55 Shell 802 P 1 bf 2470 - 2472 4.236628749745 7.966264116963 -0.960543191146 0.8406319923D-01 0.1000000000D+01 Atom H55 Shell 803 D 1 bf 2473 - 2477 4.236628749745 7.966264116963 -0.960543191146 0.2062000000D+01 0.1000000000D+01 Atom H55 Shell 804 D 1 bf 2478 - 2482 4.236628749745 7.966264116963 -0.960543191146 0.6620000000D+00 0.1000000000D+01 Atom H55 Shell 805 F 1 bf 2483 - 2489 4.236628749745 7.966264116963 -0.960543191146 0.1397000000D+01 0.1000000000D+01 Atom H56 Shell 806 S 4 bf 2490 - 2490 1.950191474206 6.663337513688 -3.034775293210 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H56 Shell 807 S 1 bf 2491 - 2491 1.950191474206 6.663337513688 -3.034775293210 0.5985372500D+00 0.1000000000D+01 Atom H56 Shell 808 S 1 bf 2492 - 2492 1.950191474206 6.663337513688 -3.034775293210 0.2139762400D+00 0.1000000000D+01 Atom H56 Shell 809 S 1 bf 2493 - 2493 1.950191474206 6.663337513688 -3.034775293210 0.8031628600D-01 0.1000000000D+01 Atom H56 Shell 810 P 1 bf 2494 - 2496 1.950191474206 6.663337513688 -3.034775293210 0.2292000000D+01 0.1000000000D+01 Atom H56 Shell 811 P 1 bf 2497 - 2499 1.950191474206 6.663337513688 -3.034775293210 0.8380000000D+00 0.1000000000D+01 Atom H56 Shell 812 P 1 bf 2500 - 2502 1.950191474206 6.663337513688 -3.034775293210 0.2920000000D+00 0.1000000000D+01 Atom H56 Shell 813 P 1 bf 2503 - 2505 1.950191474206 6.663337513688 -3.034775293210 0.8406319923D-01 0.1000000000D+01 Atom H56 Shell 814 D 1 bf 2506 - 2510 1.950191474206 6.663337513688 -3.034775293210 0.2062000000D+01 0.1000000000D+01 Atom H56 Shell 815 D 1 bf 2511 - 2515 1.950191474206 6.663337513688 -3.034775293210 0.6620000000D+00 0.1000000000D+01 Atom H56 Shell 816 F 1 bf 2516 - 2522 1.950191474206 6.663337513688 -3.034775293210 0.1397000000D+01 0.1000000000D+01 Atom C57 Shell 817 S 8 bf 2523 - 2523 3.534995168089 4.597822001622 2.959283068835 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C57 Shell 818 S 2 bf 2524 - 2524 3.534995168089 4.597822001622 2.959283068835 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C57 Shell 819 S 1 bf 2525 - 2525 3.534995168089 4.597822001622 2.959283068835 0.5240395746D+01 0.1000000000D+01 Atom C57 Shell 820 S 1 bf 2526 - 2526 3.534995168089 4.597822001622 2.959283068835 0.2290502238D+01 0.1000000000D+01 Atom C57 Shell 821 S 1 bf 2527 - 2527 3.534995168089 4.597822001622 2.959283068835 0.6967328301D+00 0.1000000000D+01 Atom C57 Shell 822 S 1 bf 2528 - 2528 3.534995168089 4.597822001622 2.959283068835 0.2759933736D+00 0.1000000000D+01 Atom C57 Shell 823 S 1 bf 2529 - 2529 3.534995168089 4.597822001622 2.959283068835 0.1073988439D+00 0.1000000000D+01 Atom C57 Shell 824 S 1 bf 2530 - 2530 3.534995168089 4.597822001622 2.959283068835 0.4498140490D-01 0.1000000000D+01 Atom C57 Shell 825 P 5 bf 2531 - 2533 3.534995168089 4.597822001622 2.959283068835 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C57 Shell 826 P 1 bf 2534 - 2536 3.534995168089 4.597822001622 2.959283068835 0.4605072556D+00 0.1000000000D+01 Atom C57 Shell 827 P 1 bf 2537 - 2539 3.534995168089 4.597822001622 2.959283068835 0.1893753091D+00 0.1000000000D+01 Atom C57 Shell 828 P 1 bf 2540 - 2542 3.534995168089 4.597822001622 2.959283068835 0.7598379161D-01 0.1000000000D+01 Atom C57 Shell 829 D 1 bf 2543 - 2547 3.534995168089 4.597822001622 2.959283068835 0.1848000000D+01 0.1000000000D+01 Atom C57 Shell 830 D 1 bf 2548 - 2552 3.534995168089 4.597822001622 2.959283068835 0.6490000000D+00 0.1000000000D+01 Atom C57 Shell 831 D 1 bf 2553 - 2557 3.534995168089 4.597822001622 2.959283068835 0.2280000000D+00 0.1000000000D+01 Atom C57 Shell 832 D 1 bf 2558 - 2562 3.534995168089 4.597822001622 2.959283068835 0.7688983042D-01 0.1000000000D+01 Atom C57 Shell 833 F 1 bf 2563 - 2569 3.534995168089 4.597822001622 2.959283068835 0.1419000000D+01 0.1000000000D+01 Atom C57 Shell 834 F 1 bf 2570 - 2576 3.534995168089 4.597822001622 2.959283068835 0.4850000000D+00 0.1000000000D+01 Atom C57 Shell 835 G 1 bf 2577 - 2585 3.534995168089 4.597822001622 2.959283068835 0.1011000000D+01 0.1000000000D+01 Atom H58 Shell 836 S 4 bf 2586 - 2586 2.076163582758 5.663352503458 3.970280493569 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H58 Shell 837 S 1 bf 2587 - 2587 2.076163582758 5.663352503458 3.970280493569 0.5985372500D+00 0.1000000000D+01 Atom H58 Shell 838 S 1 bf 2588 - 2588 2.076163582758 5.663352503458 3.970280493569 0.2139762400D+00 0.1000000000D+01 Atom H58 Shell 839 S 1 bf 2589 - 2589 2.076163582758 5.663352503458 3.970280493569 0.8031628600D-01 0.1000000000D+01 Atom H58 Shell 840 P 1 bf 2590 - 2592 2.076163582758 5.663352503458 3.970280493569 0.2292000000D+01 0.1000000000D+01 Atom H58 Shell 841 P 1 bf 2593 - 2595 2.076163582758 5.663352503458 3.970280493569 0.8380000000D+00 0.1000000000D+01 Atom H58 Shell 842 P 1 bf 2596 - 2598 2.076163582758 5.663352503458 3.970280493569 0.2920000000D+00 0.1000000000D+01 Atom H58 Shell 843 P 1 bf 2599 - 2601 2.076163582758 5.663352503458 3.970280493569 0.8406319923D-01 0.1000000000D+01 Atom H58 Shell 844 D 1 bf 2602 - 2606 2.076163582758 5.663352503458 3.970280493569 0.2062000000D+01 0.1000000000D+01 Atom H58 Shell 845 D 1 bf 2607 - 2611 2.076163582758 5.663352503458 3.970280493569 0.6620000000D+00 0.1000000000D+01 Atom H58 Shell 846 F 1 bf 2612 - 2618 2.076163582758 5.663352503458 3.970280493569 0.1397000000D+01 0.1000000000D+01 Atom H59 Shell 847 S 4 bf 2619 - 2619 3.745915009088 2.747655133415 3.863329518718 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H59 Shell 848 S 1 bf 2620 - 2620 3.745915009088 2.747655133415 3.863329518718 0.5985372500D+00 0.1000000000D+01 Atom H59 Shell 849 S 1 bf 2621 - 2621 3.745915009088 2.747655133415 3.863329518718 0.2139762400D+00 0.1000000000D+01 Atom H59 Shell 850 S 1 bf 2622 - 2622 3.745915009088 2.747655133415 3.863329518718 0.8031628600D-01 0.1000000000D+01 Atom H59 Shell 851 P 1 bf 2623 - 2625 3.745915009088 2.747655133415 3.863329518718 0.2292000000D+01 0.1000000000D+01 Atom H59 Shell 852 P 1 bf 2626 - 2628 3.745915009088 2.747655133415 3.863329518718 0.8380000000D+00 0.1000000000D+01 Atom H59 Shell 853 P 1 bf 2629 - 2631 3.745915009088 2.747655133415 3.863329518718 0.2920000000D+00 0.1000000000D+01 Atom H59 Shell 854 P 1 bf 2632 - 2634 3.745915009088 2.747655133415 3.863329518718 0.8406319923D-01 0.1000000000D+01 Atom H59 Shell 855 D 1 bf 2635 - 2639 3.745915009088 2.747655133415 3.863329518718 0.2062000000D+01 0.1000000000D+01 Atom H59 Shell 856 D 1 bf 2640 - 2644 3.745915009088 2.747655133415 3.863329518718 0.6620000000D+00 0.1000000000D+01 Atom H59 Shell 857 F 1 bf 2645 - 2651 3.745915009088 2.747655133415 3.863329518718 0.1397000000D+01 0.1000000000D+01 Atom H60 Shell 858 S 4 bf 2652 - 2652 5.324676408680 5.616822109703 3.153597895278 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H60 Shell 859 S 1 bf 2653 - 2653 5.324676408680 5.616822109703 3.153597895278 0.5985372500D+00 0.1000000000D+01 Atom H60 Shell 860 S 1 bf 2654 - 2654 5.324676408680 5.616822109703 3.153597895278 0.2139762400D+00 0.1000000000D+01 Atom H60 Shell 861 S 1 bf 2655 - 2655 5.324676408680 5.616822109703 3.153597895278 0.8031628600D-01 0.1000000000D+01 Atom H60 Shell 862 P 1 bf 2656 - 2658 5.324676408680 5.616822109703 3.153597895278 0.2292000000D+01 0.1000000000D+01 Atom H60 Shell 863 P 1 bf 2659 - 2661 5.324676408680 5.616822109703 3.153597895278 0.8380000000D+00 0.1000000000D+01 Atom H60 Shell 864 P 1 bf 2662 - 2664 5.324676408680 5.616822109703 3.153597895278 0.2920000000D+00 0.1000000000D+01 Atom H60 Shell 865 P 1 bf 2665 - 2667 5.324676408680 5.616822109703 3.153597895278 0.8406319923D-01 0.1000000000D+01 Atom H60 Shell 866 D 1 bf 2668 - 2672 5.324676408680 5.616822109703 3.153597895278 0.2062000000D+01 0.1000000000D+01 Atom H60 Shell 867 D 1 bf 2673 - 2677 5.324676408680 5.616822109703 3.153597895278 0.6620000000D+00 0.1000000000D+01 Atom H60 Shell 868 F 1 bf 2678 - 2684 5.324676408680 5.616822109703 3.153597895278 0.1397000000D+01 0.1000000000D+01 Atom C61 Shell 869 S 8 bf 2685 - 2685 -4.391257630589 -11.248379272067 4.925956518046 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C61 Shell 870 S 2 bf 2686 - 2686 -4.391257630589 -11.248379272067 4.925956518046 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C61 Shell 871 S 1 bf 2687 - 2687 -4.391257630589 -11.248379272067 4.925956518046 0.5240395746D+01 0.1000000000D+01 Atom C61 Shell 872 S 1 bf 2688 - 2688 -4.391257630589 -11.248379272067 4.925956518046 0.2290502238D+01 0.1000000000D+01 Atom C61 Shell 873 S 1 bf 2689 - 2689 -4.391257630589 -11.248379272067 4.925956518046 0.6967328301D+00 0.1000000000D+01 Atom C61 Shell 874 S 1 bf 2690 - 2690 -4.391257630589 -11.248379272067 4.925956518046 0.2759933736D+00 0.1000000000D+01 Atom C61 Shell 875 S 1 bf 2691 - 2691 -4.391257630589 -11.248379272067 4.925956518046 0.1073988439D+00 0.1000000000D+01 Atom C61 Shell 876 S 1 bf 2692 - 2692 -4.391257630589 -11.248379272067 4.925956518046 0.4498140490D-01 0.1000000000D+01 Atom C61 Shell 877 P 5 bf 2693 - 2695 -4.391257630589 -11.248379272067 4.925956518046 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C61 Shell 878 P 1 bf 2696 - 2698 -4.391257630589 -11.248379272067 4.925956518046 0.4605072556D+00 0.1000000000D+01 Atom C61 Shell 879 P 1 bf 2699 - 2701 -4.391257630589 -11.248379272067 4.925956518046 0.1893753091D+00 0.1000000000D+01 Atom C61 Shell 880 P 1 bf 2702 - 2704 -4.391257630589 -11.248379272067 4.925956518046 0.7598379161D-01 0.1000000000D+01 Atom C61 Shell 881 D 1 bf 2705 - 2709 -4.391257630589 -11.248379272067 4.925956518046 0.1848000000D+01 0.1000000000D+01 Atom C61 Shell 882 D 1 bf 2710 - 2714 -4.391257630589 -11.248379272067 4.925956518046 0.6490000000D+00 0.1000000000D+01 Atom C61 Shell 883 D 1 bf 2715 - 2719 -4.391257630589 -11.248379272067 4.925956518046 0.2280000000D+00 0.1000000000D+01 Atom C61 Shell 884 D 1 bf 2720 - 2724 -4.391257630589 -11.248379272067 4.925956518046 0.7688983042D-01 0.1000000000D+01 Atom C61 Shell 885 F 1 bf 2725 - 2731 -4.391257630589 -11.248379272067 4.925956518046 0.1419000000D+01 0.1000000000D+01 Atom C61 Shell 886 F 1 bf 2732 - 2738 -4.391257630589 -11.248379272067 4.925956518046 0.4850000000D+00 0.1000000000D+01 Atom C61 Shell 887 G 1 bf 2739 - 2747 -4.391257630589 -11.248379272067 4.925956518046 0.1011000000D+01 0.1000000000D+01 Atom C62 Shell 888 S 8 bf 2748 - 2748 -3.584418124814 -13.256999749074 3.459497915464 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C62 Shell 889 S 2 bf 2749 - 2749 -3.584418124814 -13.256999749074 3.459497915464 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C62 Shell 890 S 1 bf 2750 - 2750 -3.584418124814 -13.256999749074 3.459497915464 0.5240395746D+01 0.1000000000D+01 Atom C62 Shell 891 S 1 bf 2751 - 2751 -3.584418124814 -13.256999749074 3.459497915464 0.2290502238D+01 0.1000000000D+01 Atom C62 Shell 892 S 1 bf 2752 - 2752 -3.584418124814 -13.256999749074 3.459497915464 0.6967328301D+00 0.1000000000D+01 Atom C62 Shell 893 S 1 bf 2753 - 2753 -3.584418124814 -13.256999749074 3.459497915464 0.2759933736D+00 0.1000000000D+01 Atom C62 Shell 894 S 1 bf 2754 - 2754 -3.584418124814 -13.256999749074 3.459497915464 0.1073988439D+00 0.1000000000D+01 Atom C62 Shell 895 S 1 bf 2755 - 2755 -3.584418124814 -13.256999749074 3.459497915464 0.4498140490D-01 0.1000000000D+01 Atom C62 Shell 896 P 5 bf 2756 - 2758 -3.584418124814 -13.256999749074 3.459497915464 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C62 Shell 897 P 1 bf 2759 - 2761 -3.584418124814 -13.256999749074 3.459497915464 0.4605072556D+00 0.1000000000D+01 Atom C62 Shell 898 P 1 bf 2762 - 2764 -3.584418124814 -13.256999749074 3.459497915464 0.1893753091D+00 0.1000000000D+01 Atom C62 Shell 899 P 1 bf 2765 - 2767 -3.584418124814 -13.256999749074 3.459497915464 0.7598379161D-01 0.1000000000D+01 Atom C62 Shell 900 D 1 bf 2768 - 2772 -3.584418124814 -13.256999749074 3.459497915464 0.1848000000D+01 0.1000000000D+01 Atom C62 Shell 901 D 1 bf 2773 - 2777 -3.584418124814 -13.256999749074 3.459497915464 0.6490000000D+00 0.1000000000D+01 Atom C62 Shell 902 D 1 bf 2778 - 2782 -3.584418124814 -13.256999749074 3.459497915464 0.2280000000D+00 0.1000000000D+01 Atom C62 Shell 903 D 1 bf 2783 - 2787 -3.584418124814 -13.256999749074 3.459497915464 0.7688983042D-01 0.1000000000D+01 Atom C62 Shell 904 F 1 bf 2788 - 2794 -3.584418124814 -13.256999749074 3.459497915464 0.1419000000D+01 0.1000000000D+01 Atom C62 Shell 905 F 1 bf 2795 - 2801 -3.584418124814 -13.256999749074 3.459497915464 0.4850000000D+00 0.1000000000D+01 Atom C62 Shell 906 G 1 bf 2802 - 2810 -3.584418124814 -13.256999749074 3.459497915464 0.1011000000D+01 0.1000000000D+01 Atom C63 Shell 907 S 8 bf 2811 - 2811 -4.878020221886 -11.482067448066 7.484187761904 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C63 Shell 908 S 2 bf 2812 - 2812 -4.878020221886 -11.482067448066 7.484187761904 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C63 Shell 909 S 1 bf 2813 - 2813 -4.878020221886 -11.482067448066 7.484187761904 0.5240395746D+01 0.1000000000D+01 Atom C63 Shell 910 S 1 bf 2814 - 2814 -4.878020221886 -11.482067448066 7.484187761904 0.2290502238D+01 0.1000000000D+01 Atom C63 Shell 911 S 1 bf 2815 - 2815 -4.878020221886 -11.482067448066 7.484187761904 0.6967328301D+00 0.1000000000D+01 Atom C63 Shell 912 S 1 bf 2816 - 2816 -4.878020221886 -11.482067448066 7.484187761904 0.2759933736D+00 0.1000000000D+01 Atom C63 Shell 913 S 1 bf 2817 - 2817 -4.878020221886 -11.482067448066 7.484187761904 0.1073988439D+00 0.1000000000D+01 Atom C63 Shell 914 S 1 bf 2818 - 2818 -4.878020221886 -11.482067448066 7.484187761904 0.4498140490D-01 0.1000000000D+01 Atom C63 Shell 915 P 5 bf 2819 - 2821 -4.878020221886 -11.482067448066 7.484187761904 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C63 Shell 916 P 1 bf 2822 - 2824 -4.878020221886 -11.482067448066 7.484187761904 0.4605072556D+00 0.1000000000D+01 Atom C63 Shell 917 P 1 bf 2825 - 2827 -4.878020221886 -11.482067448066 7.484187761904 0.1893753091D+00 0.1000000000D+01 Atom C63 Shell 918 P 1 bf 2828 - 2830 -4.878020221886 -11.482067448066 7.484187761904 0.7598379161D-01 0.1000000000D+01 Atom C63 Shell 919 D 1 bf 2831 - 2835 -4.878020221886 -11.482067448066 7.484187761904 0.1848000000D+01 0.1000000000D+01 Atom C63 Shell 920 D 1 bf 2836 - 2840 -4.878020221886 -11.482067448066 7.484187761904 0.6490000000D+00 0.1000000000D+01 Atom C63 Shell 921 D 1 bf 2841 - 2845 -4.878020221886 -11.482067448066 7.484187761904 0.2280000000D+00 0.1000000000D+01 Atom C63 Shell 922 D 1 bf 2846 - 2850 -4.878020221886 -11.482067448066 7.484187761904 0.7688983042D-01 0.1000000000D+01 Atom C63 Shell 923 F 1 bf 2851 - 2857 -4.878020221886 -11.482067448066 7.484187761904 0.1419000000D+01 0.1000000000D+01 Atom C63 Shell 924 F 1 bf 2858 - 2864 -4.878020221886 -11.482067448066 7.484187761904 0.4850000000D+00 0.1000000000D+01 Atom C63 Shell 925 G 1 bf 2865 - 2873 -4.878020221886 -11.482067448066 7.484187761904 0.1011000000D+01 0.1000000000D+01 Atom C64 Shell 926 S 8 bf 2874 - 2874 -3.249845593379 -15.606887184702 4.612832358407 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C64 Shell 927 S 2 bf 2875 - 2875 -3.249845593379 -15.606887184702 4.612832358407 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C64 Shell 928 S 1 bf 2876 - 2876 -3.249845593379 -15.606887184702 4.612832358407 0.5240395746D+01 0.1000000000D+01 Atom C64 Shell 929 S 1 bf 2877 - 2877 -3.249845593379 -15.606887184702 4.612832358407 0.2290502238D+01 0.1000000000D+01 Atom C64 Shell 930 S 1 bf 2878 - 2878 -3.249845593379 -15.606887184702 4.612832358407 0.6967328301D+00 0.1000000000D+01 Atom C64 Shell 931 S 1 bf 2879 - 2879 -3.249845593379 -15.606887184702 4.612832358407 0.2759933736D+00 0.1000000000D+01 Atom C64 Shell 932 S 1 bf 2880 - 2880 -3.249845593379 -15.606887184702 4.612832358407 0.1073988439D+00 0.1000000000D+01 Atom C64 Shell 933 S 1 bf 2881 - 2881 -3.249845593379 -15.606887184702 4.612832358407 0.4498140490D-01 0.1000000000D+01 Atom C64 Shell 934 P 5 bf 2882 - 2884 -3.249845593379 -15.606887184702 4.612832358407 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C64 Shell 935 P 1 bf 2885 - 2887 -3.249845593379 -15.606887184702 4.612832358407 0.4605072556D+00 0.1000000000D+01 Atom C64 Shell 936 P 1 bf 2888 - 2890 -3.249845593379 -15.606887184702 4.612832358407 0.1893753091D+00 0.1000000000D+01 Atom C64 Shell 937 P 1 bf 2891 - 2893 -3.249845593379 -15.606887184702 4.612832358407 0.7598379161D-01 0.1000000000D+01 Atom C64 Shell 938 D 1 bf 2894 - 2898 -3.249845593379 -15.606887184702 4.612832358407 0.1848000000D+01 0.1000000000D+01 Atom C64 Shell 939 D 1 bf 2899 - 2903 -3.249845593379 -15.606887184702 4.612832358407 0.6490000000D+00 0.1000000000D+01 Atom C64 Shell 940 D 1 bf 2904 - 2908 -3.249845593379 -15.606887184702 4.612832358407 0.2280000000D+00 0.1000000000D+01 Atom C64 Shell 941 D 1 bf 2909 - 2913 -3.249845593379 -15.606887184702 4.612832358407 0.7688983042D-01 0.1000000000D+01 Atom C64 Shell 942 F 1 bf 2914 - 2920 -3.249845593379 -15.606887184702 4.612832358407 0.1419000000D+01 0.1000000000D+01 Atom C64 Shell 943 F 1 bf 2921 - 2927 -3.249845593379 -15.606887184702 4.612832358407 0.4850000000D+00 0.1000000000D+01 Atom C64 Shell 944 G 1 bf 2928 - 2936 -3.249845593379 -15.606887184702 4.612832358407 0.1011000000D+01 0.1000000000D+01 Atom C65 Shell 945 S 8 bf 2937 - 2937 -4.538653513812 -13.838560250584 8.622742660598 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C65 Shell 946 S 2 bf 2938 - 2938 -4.538653513812 -13.838560250584 8.622742660598 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C65 Shell 947 S 1 bf 2939 - 2939 -4.538653513812 -13.838560250584 8.622742660598 0.5240395746D+01 0.1000000000D+01 Atom C65 Shell 948 S 1 bf 2940 - 2940 -4.538653513812 -13.838560250584 8.622742660598 0.2290502238D+01 0.1000000000D+01 Atom C65 Shell 949 S 1 bf 2941 - 2941 -4.538653513812 -13.838560250584 8.622742660598 0.6967328301D+00 0.1000000000D+01 Atom C65 Shell 950 S 1 bf 2942 - 2942 -4.538653513812 -13.838560250584 8.622742660598 0.2759933736D+00 0.1000000000D+01 Atom C65 Shell 951 S 1 bf 2943 - 2943 -4.538653513812 -13.838560250584 8.622742660598 0.1073988439D+00 0.1000000000D+01 Atom C65 Shell 952 S 1 bf 2944 - 2944 -4.538653513812 -13.838560250584 8.622742660598 0.4498140490D-01 0.1000000000D+01 Atom C65 Shell 953 P 5 bf 2945 - 2947 -4.538653513812 -13.838560250584 8.622742660598 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C65 Shell 954 P 1 bf 2948 - 2950 -4.538653513812 -13.838560250584 8.622742660598 0.4605072556D+00 0.1000000000D+01 Atom C65 Shell 955 P 1 bf 2951 - 2953 -4.538653513812 -13.838560250584 8.622742660598 0.1893753091D+00 0.1000000000D+01 Atom C65 Shell 956 P 1 bf 2954 - 2956 -4.538653513812 -13.838560250584 8.622742660598 0.7598379161D-01 0.1000000000D+01 Atom C65 Shell 957 D 1 bf 2957 - 2961 -4.538653513812 -13.838560250584 8.622742660598 0.1848000000D+01 0.1000000000D+01 Atom C65 Shell 958 D 1 bf 2962 - 2966 -4.538653513812 -13.838560250584 8.622742660598 0.6490000000D+00 0.1000000000D+01 Atom C65 Shell 959 D 1 bf 2967 - 2971 -4.538653513812 -13.838560250584 8.622742660598 0.2280000000D+00 0.1000000000D+01 Atom C65 Shell 960 D 1 bf 2972 - 2976 -4.538653513812 -13.838560250584 8.622742660598 0.7688983042D-01 0.1000000000D+01 Atom C65 Shell 961 F 1 bf 2977 - 2983 -4.538653513812 -13.838560250584 8.622742660598 0.1419000000D+01 0.1000000000D+01 Atom C65 Shell 962 F 1 bf 2984 - 2990 -4.538653513812 -13.838560250584 8.622742660598 0.4850000000D+00 0.1000000000D+01 Atom C65 Shell 963 G 1 bf 2991 - 2999 -4.538653513812 -13.838560250584 8.622742660598 0.1011000000D+01 0.1000000000D+01 Atom C66 Shell 964 S 8 bf 3000 - 3000 -3.726924673039 -15.890806191814 7.186722500277 0.6702507103D+05 0.7098833664D-04 0.1003998654D+05 0.5517590785D-03 0.2284931691D+04 0.2893301112D-02 0.6471412213D+03 0.1211114991D-01 0.2110947234D+03 0.4282269725D-01 0.7617764386D+02 0.1290533288D+00 0.2963383916D+02 0.3181464779D+00 0.1218778508D+02 0.5917902745D+00 Atom C66 Shell 965 S 2 bf 3001 - 3001 -3.726924673039 -15.890806191814 7.186722500277 0.5302600630D+02 0.9136491693D-01 0.1525850278D+02 0.9287610902D+00 Atom C66 Shell 966 S 1 bf 3002 - 3002 -3.726924673039 -15.890806191814 7.186722500277 0.5240395746D+01 0.1000000000D+01 Atom C66 Shell 967 S 1 bf 3003 - 3003 -3.726924673039 -15.890806191814 7.186722500277 0.2290502238D+01 0.1000000000D+01 Atom C66 Shell 968 S 1 bf 3004 - 3004 -3.726924673039 -15.890806191814 7.186722500277 0.6967328301D+00 0.1000000000D+01 Atom C66 Shell 969 S 1 bf 3005 - 3005 -3.726924673039 -15.890806191814 7.186722500277 0.2759933736D+00 0.1000000000D+01 Atom C66 Shell 970 S 1 bf 3006 - 3006 -3.726924673039 -15.890806191814 7.186722500277 0.1073988439D+00 0.1000000000D+01 Atom C66 Shell 971 S 1 bf 3007 - 3007 -3.726924673039 -15.890806191814 7.186722500277 0.4498140490D-01 0.1000000000D+01 Atom C66 Shell 972 P 5 bf 3008 - 3010 -3.726924673039 -15.890806191814 7.186722500277 0.1051255508D+03 0.2496535013D-02 0.2488446107D+02 0.1954639563D-01 0.7863723083D+01 0.8883494663D-01 0.2840700184D+01 0.2947896861D+00 0.1122713734D+01 0.7027159992D+00 Atom C66 Shell 973 P 1 bf 3011 - 3013 -3.726924673039 -15.890806191814 7.186722500277 0.4605072556D+00 0.1000000000D+01 Atom C66 Shell 974 P 1 bf 3014 - 3016 -3.726924673039 -15.890806191814 7.186722500277 0.1893753091D+00 0.1000000000D+01 Atom C66 Shell 975 P 1 bf 3017 - 3019 -3.726924673039 -15.890806191814 7.186722500277 0.7598379161D-01 0.1000000000D+01 Atom C66 Shell 976 D 1 bf 3020 - 3024 -3.726924673039 -15.890806191814 7.186722500277 0.1848000000D+01 0.1000000000D+01 Atom C66 Shell 977 D 1 bf 3025 - 3029 -3.726924673039 -15.890806191814 7.186722500277 0.6490000000D+00 0.1000000000D+01 Atom C66 Shell 978 D 1 bf 3030 - 3034 -3.726924673039 -15.890806191814 7.186722500277 0.2280000000D+00 0.1000000000D+01 Atom C66 Shell 979 D 1 bf 3035 - 3039 -3.726924673039 -15.890806191814 7.186722500277 0.7688983042D-01 0.1000000000D+01 Atom C66 Shell 980 F 1 bf 3040 - 3046 -3.726924673039 -15.890806191814 7.186722500277 0.1419000000D+01 0.1000000000D+01 Atom C66 Shell 981 F 1 bf 3047 - 3053 -3.726924673039 -15.890806191814 7.186722500277 0.4850000000D+00 0.1000000000D+01 Atom C66 Shell 982 G 1 bf 3054 - 3062 -3.726924673039 -15.890806191814 7.186722500277 0.1011000000D+01 0.1000000000D+01 Atom H67 Shell 983 S 4 bf 3063 - 3063 -5.506322176110 -9.872606317435 8.590275558480 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H67 Shell 984 S 1 bf 3064 - 3064 -5.506322176110 -9.872606317435 8.590275558480 0.5985372500D+00 0.1000000000D+01 Atom H67 Shell 985 S 1 bf 3065 - 3065 -5.506322176110 -9.872606317435 8.590275558480 0.2139762400D+00 0.1000000000D+01 Atom H67 Shell 986 S 1 bf 3066 - 3066 -5.506322176110 -9.872606317435 8.590275558480 0.8031628600D-01 0.1000000000D+01 Atom H67 Shell 987 P 1 bf 3067 - 3069 -5.506322176110 -9.872606317435 8.590275558480 0.2292000000D+01 0.1000000000D+01 Atom H67 Shell 988 P 1 bf 3070 - 3072 -5.506322176110 -9.872606317435 8.590275558480 0.8380000000D+00 0.1000000000D+01 Atom H67 Shell 989 P 1 bf 3073 - 3075 -5.506322176110 -9.872606317435 8.590275558480 0.2920000000D+00 0.1000000000D+01 Atom H67 Shell 990 P 1 bf 3076 - 3078 -5.506322176110 -9.872606317435 8.590275558480 0.8406319923D-01 0.1000000000D+01 Atom H67 Shell 991 D 1 bf 3079 - 3083 -5.506322176110 -9.872606317435 8.590275558480 0.2062000000D+01 0.1000000000D+01 Atom H67 Shell 992 D 1 bf 3084 - 3088 -5.506322176110 -9.872606317435 8.590275558480 0.6620000000D+00 0.1000000000D+01 Atom H67 Shell 993 F 1 bf 3089 - 3095 -5.506322176110 -9.872606317435 8.590275558480 0.1397000000D+01 0.1000000000D+01 Atom H68 Shell 994 S 4 bf 3096 - 3096 -4.906101021554 -14.070572050394 10.625551033170 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H68 Shell 995 S 1 bf 3097 - 3097 -4.906101021554 -14.070572050394 10.625551033170 0.5985372500D+00 0.1000000000D+01 Atom H68 Shell 996 S 1 bf 3098 - 3098 -4.906101021554 -14.070572050394 10.625551033170 0.2139762400D+00 0.1000000000D+01 Atom H68 Shell 997 S 1 bf 3099 - 3099 -4.906101021554 -14.070572050394 10.625551033170 0.8031628600D-01 0.1000000000D+01 Atom H68 Shell 998 P 1 bf 3100 - 3102 -4.906101021554 -14.070572050394 10.625551033170 0.2292000000D+01 0.1000000000D+01 Atom H68 Shell 999 P 1 bf 3103 - 3105 -4.906101021554 -14.070572050394 10.625551033170 0.8380000000D+00 0.1000000000D+01 Atom H68 Shell 1000 P 1 bf 3106 - 3108 -4.906101021554 -14.070572050394 10.625551033170 0.2920000000D+00 0.1000000000D+01 Atom H68 Shell 1001 P 1 bf 3109 - 3111 -4.906101021554 -14.070572050394 10.625551033170 0.8406319923D-01 0.1000000000D+01 Atom H68 Shell 1002 D 1 bf 3112 - 3116 -4.906101021554 -14.070572050394 10.625551033170 0.2062000000D+01 0.1000000000D+01 Atom H68 Shell 1003 D 1 bf 3117 - 3121 -4.906101021554 -14.070572050394 10.625551033170 0.6620000000D+00 0.1000000000D+01 Atom H68 Shell 1004 F 1 bf 3122 - 3128 -4.906101021554 -14.070572050394 10.625551033170 0.1397000000D+01 0.1000000000D+01 Atom H69 Shell 1005 S 4 bf 3129 - 3129 -3.464563973820 -17.716581922838 8.076334079523 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H69 Shell 1006 S 1 bf 3130 - 3130 -3.464563973820 -17.716581922838 8.076334079523 0.5985372500D+00 0.1000000000D+01 Atom H69 Shell 1007 S 1 bf 3131 - 3131 -3.464563973820 -17.716581922838 8.076334079523 0.2139762400D+00 0.1000000000D+01 Atom H69 Shell 1008 S 1 bf 3132 - 3132 -3.464563973820 -17.716581922838 8.076334079523 0.8031628600D-01 0.1000000000D+01 Atom H69 Shell 1009 P 1 bf 3133 - 3135 -3.464563973820 -17.716581922838 8.076334079523 0.2292000000D+01 0.1000000000D+01 Atom H69 Shell 1010 P 1 bf 3136 - 3138 -3.464563973820 -17.716581922838 8.076334079523 0.8380000000D+00 0.1000000000D+01 Atom H69 Shell 1011 P 1 bf 3139 - 3141 -3.464563973820 -17.716581922838 8.076334079523 0.2920000000D+00 0.1000000000D+01 Atom H69 Shell 1012 P 1 bf 3142 - 3144 -3.464563973820 -17.716581922838 8.076334079523 0.8406319923D-01 0.1000000000D+01 Atom H69 Shell 1013 D 1 bf 3145 - 3149 -3.464563973820 -17.716581922838 8.076334079523 0.2062000000D+01 0.1000000000D+01 Atom H69 Shell 1014 D 1 bf 3150 - 3154 -3.464563973820 -17.716581922838 8.076334079523 0.6620000000D+00 0.1000000000D+01 Atom H69 Shell 1015 F 1 bf 3155 - 3161 -3.464563973820 -17.716581922838 8.076334079523 0.1397000000D+01 0.1000000000D+01 Atom H70 Shell 1016 S 4 bf 3162 - 3162 -2.617023990285 -17.210611348723 3.504833116330 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H70 Shell 1017 S 1 bf 3163 - 3163 -2.617023990285 -17.210611348723 3.504833116330 0.5985372500D+00 0.1000000000D+01 Atom H70 Shell 1018 S 1 bf 3164 - 3164 -2.617023990285 -17.210611348723 3.504833116330 0.2139762400D+00 0.1000000000D+01 Atom H70 Shell 1019 S 1 bf 3165 - 3165 -2.617023990285 -17.210611348723 3.504833116330 0.8031628600D-01 0.1000000000D+01 Atom H70 Shell 1020 P 1 bf 3166 - 3168 -2.617023990285 -17.210611348723 3.504833116330 0.2292000000D+01 0.1000000000D+01 Atom H70 Shell 1021 P 1 bf 3169 - 3171 -2.617023990285 -17.210611348723 3.504833116330 0.8380000000D+00 0.1000000000D+01 Atom H70 Shell 1022 P 1 bf 3172 - 3174 -2.617023990285 -17.210611348723 3.504833116330 0.2920000000D+00 0.1000000000D+01 Atom H70 Shell 1023 P 1 bf 3175 - 3177 -2.617023990285 -17.210611348723 3.504833116330 0.8406319923D-01 0.1000000000D+01 Atom H70 Shell 1024 D 1 bf 3178 - 3182 -2.617023990285 -17.210611348723 3.504833116330 0.2062000000D+01 0.1000000000D+01 Atom H70 Shell 1025 D 1 bf 3183 - 3187 -2.617023990285 -17.210611348723 3.504833116330 0.6620000000D+00 0.1000000000D+01 Atom H70 Shell 1026 F 1 bf 3188 - 3194 -2.617023990285 -17.210611348723 3.504833116330 0.1397000000D+01 0.1000000000D+01 Atom H71 Shell 1027 S 4 bf 3195 - 3195 -3.212676304147 -13.018478121723 1.456090099236 0.1906916900D+03 0.5342636962D-02 0.2860553200D+02 0.4125233824D-01 0.6509594300D+01 0.2109935257D+00 0.1841245500D+01 0.8121285459D+00 Atom H71 Shell 1028 S 1 bf 3196 - 3196 -3.212676304147 -13.018478121723 1.456090099236 0.5985372500D+00 0.1000000000D+01 Atom H71 Shell 1029 S 1 bf 3197 - 3197 -3.212676304147 -13.018478121723 1.456090099236 0.2139762400D+00 0.1000000000D+01 Atom H71 Shell 1030 S 1 bf 3198 - 3198 -3.212676304147 -13.018478121723 1.456090099236 0.8031628600D-01 0.1000000000D+01 Atom H71 Shell 1031 P 1 bf 3199 - 3201 -3.212676304147 -13.018478121723 1.456090099236 0.2292000000D+01 0.1000000000D+01 Atom H71 Shell 1032 P 1 bf 3202 - 3204 -3.212676304147 -13.018478121723 1.456090099236 0.8380000000D+00 0.1000000000D+01 Atom H71 Shell 1033 P 1 bf 3205 - 3207 -3.212676304147 -13.018478121723 1.456090099236 0.2920000000D+00 0.1000000000D+01 Atom H71 Shell 1034 P 1 bf 3208 - 3210 -3.212676304147 -13.018478121723 1.456090099236 0.8406319923D-01 0.1000000000D+01 Atom H71 Shell 1035 D 1 bf 3211 - 3215 -3.212676304147 -13.018478121723 1.456090099236 0.2062000000D+01 0.1000000000D+01 Atom H71 Shell 1036 D 1 bf 3216 - 3220 -3.212676304147 -13.018478121723 1.456090099236 0.6620000000D+00 0.1000000000D+01 Atom H71 Shell 1037 F 1 bf 3221 - 3227 -3.212676304147 -13.018478121723 1.456090099236 0.1397000000D+01 0.1000000000D+01 3227 basis functions, 4715 primitive gaussians, 3876 cartesian basis functions 141 alpha electrons 140 beta electrons nuclear repulsion energy 4406.5471853548 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NAtoms= 71 NActive= 71 NUniq= 71 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 off. R6Disp: Grimme-D3 Dispersion energy= -0.0053219781 Hartrees. Nuclear repulsion after empirical dispersion term = 4406.5418633767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 71. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 71 GePol: Total number of spheres = 71 GePol: Number of exposed spheres = 71 (100.00%) GePol: Number of points = 4822 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.19D-10 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 326 GePol: Fraction of low-weight points (<1% of avg) = 6.76% GePol: Cavity surface area = 647.823 Ang**2 GePol: Cavity volume = 742.026 Ang**3 Leave Link 301 at Mon Sep 8 12:17:12 2025, MaxMem= 12079595520 cpu: 2.8 elap: 0.1 (Enter /opt/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 538203 NPrTT= 1238066 LenC2= 382458 LenP2D= 647100. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 3227 RedAO= T EigKep= 1.09D-06 NBF= 3227 NBsUse= 3179 1.00D-06 EigRej= 9.62D-07 NBFU= 3179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 3584 3442 3526 3554 3584 MxSgAt= 71 MxSgA2= 71. Leave Link 302 at Mon Sep 8 12:17:37 2025, MaxMem= 12079595520 cpu: 613.0 elap: 25.6 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 8 12:17:40 2025, MaxMem= 12079595520 cpu: 33.8 elap: 1.6 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "KOtBu4_Ph-rad_d_g1_qzvpd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 Leave Link 401 at Mon Sep 8 12:17:56 2025, MaxMem= 12079595520 cpu: 386.8 elap: 16.2 (Enter /opt/g16/l502.exe) Two-electron integral symmetry not used. UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12049432080 LenY= 12034404828 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 69755052. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 4599. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3545 578. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 4599. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2852 1514. E= -3563.75724123031 DIIS: error= 5.40D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3563.75724123031 IErMin= 1 ErrMin= 5.40D-02 ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D+01 BMatP= 1.26D+01 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.240 Goal= None Shift= 0.000 Gap= 0.223 Goal= None Shift= 0.000 GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.19D-03 MaxDP=6.75D-01 OVMax= 1.73D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 7.25D-01 E= -3563.82954299554 Delta-E= -0.072301765232 Rises=F Damp=T DIIS: error= 2.71D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -3563.82954299554 IErMin= 2 ErrMin= 2.71D-02 ErrMax= 2.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D+00 BMatP= 1.26D+01 IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01 Coeff-Com: -0.102D+01 0.202D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.741D+00 0.174D+01 Gap= 0.217 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=3.48D-01 DE=-7.23D-02 OVMax= 3.55D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.86D-04 CP: 4.27D-01 2.01D+00 E= -3563.90440587943 Delta-E= -0.074862883889 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -3563.90440587943 IErMin= 3 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 3.21D+00 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: -0.139D+00 0.273D+00 0.866D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D+00 0.272D+00 0.866D+00 Gap= 0.220 Goal= None Shift= 0.000 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=1.17D-02 DE=-7.49D-02 OVMax= 2.23D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.85D-05 CP: 4.22D-01 2.01D+00 1.22D+00 E= -3563.90451968351 Delta-E= -0.000113804083 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -3563.90451968351 IErMin= 4 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-04 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.742D-01-0.148D+00 0.396D+00 0.679D+00 Coeff-En: 0.000D+00 0.000D+00 0.292D+00 0.708D+00 Coeff: 0.740D-01-0.148D+00 0.395D+00 0.679D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.72D-03 DE=-1.14D-04 OVMax= 1.03D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.58D-06 CP: 4.22D-01 2.02D+00 1.27D+00 1.14D+00 E= -3563.90461510695 Delta-E= -0.000095423442 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -3563.90461510695 IErMin= 5 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 4.34D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-01-0.780D-01 0.168D+00 0.326D+00 0.546D+00 Coeff: 0.391D-01-0.780D-01 0.168D+00 0.326D+00 0.546D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=6.63D-04 DE=-9.54D-05 OVMax= 3.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 4.21D-01 2.02D+00 1.28D+00 1.14D+00 1.10D+00 E= -3563.90461877927 Delta-E= -0.000003672315 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -3563.90461877927 IErMin= 6 ErrMin= 9.09D-06 ErrMax= 9.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 2.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-02-0.172D-01 0.210D-01 0.536D-01 0.235D+00 0.699D+00 Coeff: 0.860D-02-0.172D-01 0.210D-01 0.536D-01 0.235D+00 0.699D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=7.09D-04 DE=-3.67D-06 OVMax= 2.33D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 4.21D-01 2.01D+00 1.29D+00 1.15D+00 1.21D+00 CP: 1.74D+00 E= -3563.90461918931 Delta-E= -0.000000410045 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -3563.90461918931 IErMin= 7 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.991D-03-0.870D-02-0.122D-01 0.216D-01 0.227D+00 Coeff-Com: 0.771D+00 Coeff: -0.497D-03 0.991D-03-0.870D-02-0.122D-01 0.216D-01 0.227D+00 Coeff: 0.771D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=5.63D-04 DE=-4.10D-07 OVMax= 8.45D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.81D-07 CP: 4.21D-01 2.01D+00 1.29D+00 1.17D+00 1.30D+00 CP: 2.28D+00 1.95D+00 E= -3563.90461927925 Delta-E= -0.000000089940 Rises=F Damp=F DIIS: error= 3.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -3563.90461927925 IErMin= 8 ErrMin= 3.17D-06 ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.351D-02-0.705D-02-0.139D-01-0.357D-01-0.577D-01 Coeff-Com: 0.249D+00 0.863D+00 Coeff: -0.176D-02 0.351D-02-0.705D-02-0.139D-01-0.357D-01-0.577D-01 Coeff: 0.249D+00 0.863D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=6.96D-04 DE=-8.99D-08 OVMax= 9.57D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 4.21D-01 2.01D+00 1.29D+00 1.19D+00 1.38D+00 CP: 2.84D+00 3.00D+00 2.28D+00 E= -3563.90461933024 Delta-E= -0.000000050988 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -3563.90461933024 IErMin= 9 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 6.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.673D-03 0.129D-03-0.422D-03-0.112D-01-0.559D-01 Coeff-Com: -0.114D+00 0.181D+00 0.100D+01 Coeff: -0.337D-03 0.673D-03 0.129D-03-0.422D-03-0.112D-01-0.559D-01 Coeff: -0.114D+00 0.181D+00 0.100D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=8.86D-04 DE=-5.10D-08 OVMax= 7.93D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.96D-06 CP: 4.21D-01 2.01D+00 1.29D+00 1.19D+00 1.46D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3563.90461936913 Delta-E= -0.000000038894 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -3563.90461936913 IErMin= 9 ErrMin= 2.70D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.844D-03 0.262D-02 0.479D-02 0.721D-02-0.643D-02 Coeff-Com: -0.157D+00-0.219D+00 0.539D+00 0.830D+00 Coeff: 0.423D-03-0.844D-03 0.262D-02 0.479D-02 0.721D-02-0.643D-02 Coeff: -0.157D+00-0.219D+00 0.539D+00 0.830D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=9.55D-04 DE=-3.89D-08 OVMax= 8.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.42D-07 CP: 4.21D-01 2.01D+00 1.29D+00 1.20D+00 1.53D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.37D+00 E= -3563.90461940409 Delta-E= -0.000000034956 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -3563.90461940409 IErMin=11 ErrMin= 2.55D-06 ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-03-0.395D-03 0.168D-03 0.480D-03 0.583D-02 0.302D-01 Coeff-Com: 0.398D-01-0.133D+00-0.513D+00 0.105D+00 0.147D+01 Coeff: 0.197D-03-0.395D-03 0.168D-03 0.480D-03 0.583D-02 0.302D-01 Coeff: 0.398D-01-0.133D+00-0.513D+00 0.105D+00 0.147D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=1.71D-03 DE=-3.50D-08 OVMax= 1.37D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 4.21D-01 2.01D+00 1.29D+00 1.21D+00 1.66D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.81D+00 E= -3563.90461945835 Delta-E= -0.000000054258 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -3563.90461945835 IErMin=12 ErrMin= 2.50D-06 ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.103D-02-0.341D-02-0.601D-02-0.134D-01-0.147D-01 Coeff-Com: 0.213D+00 0.429D+00-0.323D+00-0.163D+01-0.122D+01 0.357D+01 Coeff: -0.515D-03 0.103D-02-0.341D-02-0.601D-02-0.134D-01-0.147D-01 Coeff: 0.213D+00 0.429D+00-0.323D+00-0.163D+01-0.122D+01 0.357D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=5.77D-03 DE=-5.43D-08 OVMax= 4.34D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 9.47D-06 CP: 4.21D-01 2.01D+00 1.29D+00 1.25D+00 2.07D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 E= -3563.90461960722 Delta-E= -0.000000148875 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -3563.90461960722 IErMin=13 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-03 0.138D-02-0.310D-02-0.559D-02-0.166D-01-0.527D-01 Coeff-Com: 0.133D+00 0.505D+00 0.497D+00-0.146D+01-0.296D+01 0.282D+01 Coeff-Com: 0.154D+01 Coeff: -0.691D-03 0.138D-02-0.310D-02-0.559D-02-0.166D-01-0.527D-01 Coeff: 0.133D+00 0.505D+00 0.497D+00-0.146D+01-0.296D+01 0.282D+01 Coeff: 0.154D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=9.33D-03 DE=-1.49D-07 OVMax= 6.25D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 6.43D-06 CP: 4.21D-01 2.01D+00 1.30D+00 1.30D+00 2.65D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -3563.90461976500 Delta-E= -0.000000157777 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -3563.90461976500 IErMin=14 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.255D-03 0.584D-03 0.799D-03 0.347D-02-0.130D-01 Coeff-Com: -0.913D-01-0.161D+00 0.396D+00 0.723D+00-0.149D+00-0.173D+01 Coeff-Com: 0.657D+00 0.136D+01 Coeff: -0.128D-03 0.255D-03 0.584D-03 0.799D-03 0.347D-02-0.130D-01 Coeff: -0.913D-01-0.161D+00 0.396D+00 0.723D+00-0.149D+00-0.173D+01 Coeff: 0.657D+00 0.136D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=8.73D-03 DE=-1.58D-07 OVMax= 5.07D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 4.22D-01 2.01D+00 1.30D+00 1.35D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -3563.90461983634 Delta-E= -0.000000071342 Rises=F Damp=F DIIS: error= 8.95D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -3563.90461983634 IErMin=15 ErrMin= 8.95D-07 ErrMax= 8.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 9.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.250D-03 0.106D-02 0.184D-02 0.665D-02 0.111D-01 Coeff-Com: -0.702D-01-0.223D+00-0.348D-01 0.765D+00 0.967D+00-0.154D+01 Coeff-Com: -0.329D+00 0.425D+00 0.102D+01 Coeff: 0.124D-03-0.250D-03 0.106D-02 0.184D-02 0.665D-02 0.111D-01 Coeff: -0.702D-01-0.223D+00-0.348D-01 0.765D+00 0.967D+00-0.154D+01 Coeff: -0.329D+00 0.425D+00 0.102D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=6.75D-06 MaxDP=3.03D-03 DE=-7.13D-08 OVMax= 1.52D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 4.21D-06 CP: 4.22D-01 2.01D+00 1.30D+00 1.36D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.40D+00 E= -3563.90461984673 Delta-E= -0.000000010393 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -3563.90461984673 IErMin=16 ErrMin= 6.67D-07 ErrMax= 6.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-04-0.192D-03 0.205D-03 0.473D-03 0.761D-03 0.576D-02 Coeff-Com: 0.602D-02-0.619D-02-0.131D+00-0.903D-02 0.265D+00 0.151D+00 Coeff-Com: -0.305D+00-0.388D+00 0.419D+00 0.992D+00 Coeff: 0.961D-04-0.192D-03 0.205D-03 0.473D-03 0.761D-03 0.576D-02 Coeff: 0.602D-02-0.619D-02-0.131D+00-0.903D-02 0.265D+00 0.151D+00 Coeff: -0.305D+00-0.388D+00 0.419D+00 0.992D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=1.99D-03 DE=-1.04D-08 OVMax= 1.00D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 4.22D-01 2.01D+00 1.30D+00 1.37D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.67D+00 CP: 1.65D+00 E= -3563.90461984999 Delta-E= -0.000000003253 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -3563.90461984999 IErMin=17 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-04-0.741D-04 0.447D-04 0.124D-03-0.269D-03 0.688D-03 Coeff-Com: 0.475D-02 0.173D-01-0.254D-01-0.649D-01-0.346D-01 0.168D+00 Coeff-Com: -0.380D-01-0.149D+00 0.496D-02 0.307D+00 0.810D+00 Coeff: 0.372D-04-0.741D-04 0.447D-04 0.124D-03-0.269D-03 0.688D-03 Coeff: 0.475D-02 0.173D-01-0.254D-01-0.649D-01-0.346D-01 0.168D+00 Coeff: -0.380D-01-0.149D+00 0.496D-02 0.307D+00 0.810D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=6.29D-04 DE=-3.25D-09 OVMax= 3.40D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 6.10D-08 CP: 4.22D-01 2.01D+00 1.30D+00 1.37D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.75D+00 CP: 1.86D+00 1.81D+00 E= -3563.90461985030 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -3563.90461985030 IErMin=18 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-06-0.637D-06 0.137D-04 0.181D-04-0.114D-03-0.115D-03 Coeff-Com: -0.277D-02 0.247D-04 0.196D-01 0.650D-02-0.291D-01-0.218D-01 Coeff-Com: 0.455D-01 0.608D-01-0.946D-01-0.265D+00-0.327D-01 0.131D+01 Coeff: 0.357D-06-0.637D-06 0.137D-04 0.181D-04-0.114D-03-0.115D-03 Coeff: -0.277D-02 0.247D-04 0.196D-01 0.650D-02-0.291D-01-0.218D-01 Coeff: 0.455D-01 0.608D-01-0.946D-01-0.265D+00-0.327D-01 0.131D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=4.82D-05 DE=-3.17D-10 OVMax= 9.42D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 4.22D-01 2.01D+00 1.30D+00 1.37D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.76D+00 CP: 1.87D+00 1.84D+00 8.40D-01 E= -3563.90461985033 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 7.28D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -3563.90461985033 IErMin=19 ErrMin= 7.28D-08 ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 4.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.535D-05 0.106D-04 0.579D-05-0.713D-05 0.595D-04 0.365D-03 Coeff-Com: -0.277D-02-0.669D-02 0.473D-02 0.252D-01 0.247D-01-0.627D-01 Coeff-Com: 0.105D-01 0.529D-01-0.212D-01-0.161D+00-0.204D+00 0.548D+00 Coeff-Com: 0.792D+00 Coeff: -0.535D-05 0.106D-04 0.579D-05-0.713D-05 0.595D-04 0.365D-03 Coeff: -0.277D-02-0.669D-02 0.473D-02 0.252D-01 0.247D-01-0.627D-01 Coeff: 0.105D-01 0.529D-01-0.212D-01-0.161D+00-0.204D+00 0.548D+00 Coeff: 0.792D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=5.22D-05 DE=-2.64D-11 OVMax= 3.09D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 4.22D-01 2.01D+00 1.30D+00 1.37D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 1.76D+00 CP: 1.89D+00 1.95D+00 1.04D+00 1.37D+00 E= -3563.90461985059 Delta-E= -0.000000000259 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3563.90461985059 IErMin=20 ErrMin= 2.17D-08 ErrMax= 2.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-06 0.143D-05 0.491D-05 0.429D-05 0.109D-03 0.279D-03 Coeff-Com: -0.410D-03-0.342D-02-0.450D-02 0.108D-01 0.238D-01-0.260D-01 Coeff-Com: -0.133D-01 0.170D-02 0.265D-01 0.333D-01-0.414D-01-0.217D+00 Coeff-Com: 0.125D+00 0.108D+01 Coeff: -0.739D-06 0.143D-05 0.491D-05 0.429D-05 0.109D-03 0.279D-03 Coeff: -0.410D-03-0.342D-02-0.450D-02 0.108D-01 0.238D-01-0.260D-01 Coeff: -0.133D-01 0.170D-02 0.265D-01 0.333D-01-0.414D-01-0.217D+00 Coeff: 0.125D+00 0.108D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=5.33D-05 DE=-2.59D-10 OVMax= 2.94D-06 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -3563.90461985267 Delta-E= -0.000000002077 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -3563.90461985267 IErMin=19 ErrMin= 2.17D-08 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-07 0.755D-05 0.952D-05 0.119D-03 0.294D-03-0.467D-03 Coeff-Com: -0.356D-02-0.449D-02 0.111D-01 0.240D-01-0.262D-01-0.135D-01 Coeff-Com: 0.157D-02 0.266D-01 0.336D-01-0.409D-01-0.218D+00 0.124D+00 Coeff-Com: 0.108D+01 0.312D-02 Coeff: -0.439D-07 0.755D-05 0.952D-05 0.119D-03 0.294D-03-0.467D-03 Coeff: -0.356D-02-0.449D-02 0.111D-01 0.240D-01-0.262D-01-0.135D-01 Coeff: 0.157D-02 0.266D-01 0.336D-01-0.409D-01-0.218D+00 0.124D+00 Coeff: 0.108D+01 0.312D-02 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=8.43D-07 DE=-2.08D-09 OVMax= 1.29D-08 Error on total polarization charges = 0.01617 SCF Done: E(UM062X) = -3563.90461985 A.U. after 21 cycles NFock= 21 Conv=0.39D-08 -V/T= 2.0034 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.00000000000 KE= 3.551925055012D+03 PE=-1.722473992337D+04 EE= 5.702368385124D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 Leave Link 502 at Tue Sep 9 00:22:33 2025, MaxMem= 12079595520 cpu: 1036332.0 elap: 43477.2 (Enter /opt/g16/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Tue Sep 9 00:22:34 2025, MaxMem= 12079595520 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -131.01129-131.01126-131.01112-131.01060 -19.51389 Alpha occ. eigenvalues -- -19.50712 -19.50704 -19.50704 -13.52000 -13.51995 Alpha occ. eigenvalues -- -13.51982 -13.51929 -10.83637 -10.83633 -10.83620 Alpha occ. eigenvalues -- -10.83617 -10.83616 -10.83613 -10.83611 -10.83600 Alpha occ. eigenvalues -- -10.83598 -10.83567 -10.83546 -10.83546 -10.56381 Alpha occ. eigenvalues -- -10.55994 -10.55990 -10.55989 -10.55198 -10.54851 Alpha occ. eigenvalues -- -10.54845 -10.54659 -10.54653 -10.54444 -10.52235 Alpha occ. eigenvalues -- -10.50948 -10.50927 -10.50899 -10.50881 -10.50864 Alpha occ. eigenvalues -- -10.50858 -10.50855 -10.50852 -10.50852 -10.50841 Alpha occ. eigenvalues -- -10.50825 -1.41672 -1.41528 -1.41517 -1.41469 Alpha occ. eigenvalues -- -1.03426 -1.02784 -1.02778 -1.02754 -0.96146 Alpha occ. eigenvalues -- -0.85076 -0.84444 -0.84258 -0.84149 -0.84145 Alpha occ. eigenvalues -- -0.83553 -0.76657 -0.76489 -0.76390 -0.76354 Alpha occ. eigenvalues -- -0.76337 -0.76221 -0.76193 -0.76151 -0.75138 Alpha occ. eigenvalues -- -0.74523 -0.74515 -0.74509 -0.74364 -0.74357 Alpha occ. eigenvalues -- -0.74065 -0.74063 -0.74043 -0.73983 -0.73973 Alpha occ. eigenvalues -- -0.73969 -0.68760 -0.67613 -0.60062 -0.58652 Alpha occ. eigenvalues -- -0.58497 -0.58496 -0.58488 -0.52800 -0.51555 Alpha occ. eigenvalues -- -0.50340 -0.50292 -0.50010 -0.49642 -0.49616 Alpha occ. eigenvalues -- -0.49611 -0.49586 -0.49580 -0.49565 -0.49520 Alpha occ. eigenvalues -- -0.49516 -0.49468 -0.49069 -0.46982 -0.44652 Alpha occ. eigenvalues -- -0.44507 -0.44465 -0.44439 -0.44381 -0.44374 Alpha occ. eigenvalues -- -0.44371 -0.44311 -0.42735 -0.41989 -0.41463 Alpha occ. eigenvalues -- -0.41460 -0.41422 -0.40659 -0.39502 -0.39160 Alpha occ. eigenvalues -- -0.38773 -0.38716 -0.38397 -0.38395 -0.38381 Alpha occ. eigenvalues -- -0.38375 -0.38330 -0.38314 -0.38312 -0.38303 Alpha occ. eigenvalues -- -0.31239 -0.31000 -0.28575 -0.27303 -0.27008 Alpha occ. eigenvalues -- -0.26847 -0.26815 -0.26429 -0.26343 -0.26228 Alpha occ. eigenvalues -- -0.23330 Alpha virt. eigenvalues -- -0.01446 -0.00564 -0.00545 -0.00510 0.00702 Alpha virt. eigenvalues -- 0.00798 0.00879 0.00909 0.00929 0.01660 Alpha virt. eigenvalues -- 0.01827 0.02104 0.02380 0.02586 0.02591 Alpha virt. eigenvalues -- 0.03158 0.03354 0.03451 0.03585 0.03698 Alpha virt. eigenvalues -- 0.03984 0.04417 0.04595 0.04709 0.05569 Alpha virt. eigenvalues -- 0.05642 0.05754 0.05967 0.06038 0.06196 Alpha virt. eigenvalues -- 0.06253 0.06481 0.06988 0.07027 0.07066 Alpha virt. eigenvalues -- 0.07147 0.07314 0.07384 0.07713 0.08119 Alpha virt. eigenvalues -- 0.08321 0.08899 0.09144 0.09166 0.09257 Alpha virt. eigenvalues -- 0.09311 0.09478 0.09500 0.09847 0.09969 Alpha virt. eigenvalues -- 0.10522 0.11008 0.11261 0.11296 0.11340 Alpha virt. eigenvalues -- 0.11456 0.11513 0.12321 0.12350 0.12573 Alpha virt. eigenvalues -- 0.12868 0.12961 0.13074 0.13338 0.13487 Alpha virt. eigenvalues -- 0.13533 0.13611 0.13857 0.14015 0.14269 Alpha virt. eigenvalues -- 0.14463 0.14844 0.14950 0.15203 0.15289 Alpha virt. eigenvalues -- 0.15327 0.15462 0.15778 0.15940 0.16556 Alpha virt. eigenvalues -- 0.16658 0.16943 0.16975 0.17102 0.17412 Alpha virt. eigenvalues -- 0.17470 0.17554 0.17754 0.17756 0.17805 Alpha virt. eigenvalues -- 0.17872 0.18179 0.18218 0.18263 0.18380 Alpha virt. eigenvalues -- 0.18497 0.18658 0.18762 0.18961 0.19053 Alpha virt. eigenvalues -- 0.19239 0.19265 0.19455 0.19682 0.19723 Alpha virt. eigenvalues -- 0.19842 0.19997 0.20130 0.20265 0.20361 Alpha virt. eigenvalues -- 0.20391 0.20442 0.20656 0.21033 0.21201 Alpha virt. eigenvalues -- 0.21411 0.21466 0.21619 0.21769 0.21949 Alpha virt. eigenvalues -- 0.22060 0.22218 0.22608 0.22809 0.22825 Alpha virt. eigenvalues -- 0.22947 0.22991 0.23228 0.23268 0.23292 Alpha virt. eigenvalues -- 0.23646 0.23735 0.23824 0.23962 0.24265 Alpha virt. eigenvalues -- 0.24428 0.24478 0.24641 0.24714 0.24728 Alpha virt. eigenvalues -- 0.25032 0.25380 0.25501 0.25520 0.25571 Alpha virt. eigenvalues -- 0.25732 0.25837 0.25967 0.26022 0.26219 Alpha virt. eigenvalues -- 0.26295 0.26325 0.26536 0.26772 0.26838 Alpha virt. eigenvalues -- 0.26864 0.27054 0.27170 0.27400 0.27451 Alpha virt. eigenvalues -- 0.27637 0.27748 0.27900 0.28021 0.28060 Alpha virt. eigenvalues -- 0.28302 0.28369 0.28391 0.28760 0.28890 Alpha virt. eigenvalues -- 0.28929 0.29140 0.29293 0.29413 0.29546 Alpha virt. eigenvalues -- 0.29564 0.29894 0.30100 0.30145 0.30356 Alpha virt. eigenvalues -- 0.30646 0.30834 0.30882 0.31176 0.31243 Alpha virt. eigenvalues -- 0.31291 0.31316 0.31550 0.31569 0.31825 Alpha virt. eigenvalues -- 0.31899 0.31923 0.32004 0.32261 0.32299 Alpha virt. eigenvalues -- 0.32391 0.32553 0.32694 0.32755 0.32890 Alpha virt. eigenvalues -- 0.33087 0.33161 0.33257 0.33392 0.33413 Alpha virt. eigenvalues -- 0.33840 0.34147 0.34271 0.34335 0.34346 Alpha virt. eigenvalues -- 0.34396 0.34555 0.34609 0.34648 0.34829 Alpha virt. eigenvalues -- 0.34863 0.34997 0.35078 0.35167 0.35226 Alpha virt. eigenvalues -- 0.35269 0.35310 0.35386 0.35564 0.35584 Alpha virt. eigenvalues -- 0.35763 0.35853 0.35934 0.35969 0.36125 Alpha virt. eigenvalues -- 0.36140 0.36157 0.36515 0.36688 0.36805 Alpha virt. eigenvalues -- 0.37189 0.37366 0.37570 0.37625 0.37698 Alpha virt. eigenvalues -- 0.37951 0.38058 0.38089 0.38132 0.38293 Alpha virt. eigenvalues -- 0.38392 0.38572 0.38603 0.38827 0.38849 Alpha virt. eigenvalues -- 0.38914 0.39032 0.39304 0.39431 0.39497 Alpha virt. eigenvalues -- 0.39828 0.39909 0.39993 0.40095 0.40605 Alpha virt. eigenvalues -- 0.40677 0.40843 0.41124 0.41274 0.41546 Alpha virt. eigenvalues -- 0.41655 0.41943 0.41981 0.42132 0.42396 Alpha virt. eigenvalues -- 0.42515 0.42627 0.42699 0.42777 0.42972 Alpha virt. eigenvalues -- 0.43032 0.43141 0.43191 0.43285 0.43414 Alpha virt. eigenvalues -- 0.43736 0.43759 0.43880 0.44107 0.44229 Alpha virt. eigenvalues -- 0.44321 0.44456 0.44661 0.44798 0.45076 Alpha virt. eigenvalues -- 0.45104 0.45300 0.45402 0.45529 0.45571 Alpha virt. eigenvalues -- 0.45684 0.45694 0.45889 0.45924 0.45998 Alpha virt. eigenvalues -- 0.46066 0.46531 0.46585 0.46690 0.46738 Alpha virt. eigenvalues -- 0.46785 0.46872 0.47061 0.47143 0.47203 Alpha virt. eigenvalues -- 0.47444 0.47525 0.47756 0.48239 0.48302 Alpha virt. eigenvalues -- 0.48371 0.48524 0.48675 0.48700 0.48887 Alpha virt. eigenvalues -- 0.49024 0.49052 0.49336 0.49454 0.49559 Alpha virt. eigenvalues -- 0.49651 0.49756 0.50063 0.50362 0.50436 Alpha virt. eigenvalues -- 0.50473 0.50562 0.50626 0.50938 0.51145 Alpha virt. eigenvalues -- 0.51250 0.51303 0.51438 0.51552 0.51688 Alpha virt. eigenvalues -- 0.51821 0.51859 0.51935 0.52005 0.52120 Alpha virt. eigenvalues -- 0.52189 0.52364 0.52555 0.52796 0.52827 Alpha virt. eigenvalues -- 0.52985 0.53018 0.53054 0.53293 0.53818 Alpha virt. eigenvalues -- 0.53840 0.54074 0.54153 0.54443 0.54573 Alpha virt. eigenvalues -- 0.54898 0.55044 0.55107 0.55302 0.55382 Alpha virt. eigenvalues -- 0.55525 0.55594 0.55758 0.56065 0.56100 Alpha virt. eigenvalues -- 0.56399 0.56489 0.56528 0.56787 0.57073 Alpha virt. eigenvalues -- 0.57268 0.57494 0.57767 0.57801 0.57852 Alpha virt. eigenvalues -- 0.57955 0.58269 0.58306 0.58501 0.58632 Alpha virt. eigenvalues -- 0.58716 0.58943 0.58957 0.59246 0.59485 Alpha virt. eigenvalues -- 0.59653 0.59704 0.59819 0.59956 0.60255 Alpha virt. eigenvalues -- 0.60679 0.60919 0.60984 0.61297 0.61343 Alpha virt. eigenvalues -- 0.61453 0.61842 0.62030 0.62116 0.62230 Alpha virt. eigenvalues -- 0.62370 0.62516 0.62785 0.62928 0.63014 Alpha virt. eigenvalues -- 0.63032 0.63261 0.63390 0.63582 0.63652 Alpha virt. eigenvalues -- 0.64039 0.64054 0.64108 0.64303 0.64437 Alpha virt. eigenvalues -- 0.64464 0.64619 0.64743 0.64881 0.64930 Alpha virt. eigenvalues -- 0.65057 0.65153 0.65418 0.65609 0.65672 Alpha virt. eigenvalues -- 0.66025 0.66154 0.66252 0.66339 0.66553 Alpha virt. eigenvalues -- 0.66614 0.66841 0.66909 0.67145 0.67334 Alpha virt. eigenvalues -- 0.67503 0.67559 0.67679 0.67813 0.68005 Alpha virt. eigenvalues -- 0.68087 0.68375 0.68587 0.68832 0.68977 Alpha virt. eigenvalues -- 0.69208 0.69252 0.69293 0.69618 0.69834 Alpha virt. eigenvalues -- 0.69915 0.70156 0.70324 0.70362 0.70674 Alpha virt. eigenvalues -- 0.70864 0.71275 0.71468 0.71528 0.71749 Alpha virt. eigenvalues -- 0.72282 0.72387 0.72523 0.72672 0.72789 Alpha virt. eigenvalues -- 0.73110 0.73228 0.73301 0.73408 0.73814 Alpha virt. eigenvalues -- 0.74030 0.74279 0.74326 0.74428 0.74539 Alpha virt. eigenvalues -- 0.74613 0.74768 0.74824 0.74938 0.75193 Alpha virt. eigenvalues -- 0.75544 0.75640 0.75905 0.76021 0.76307 Alpha virt. eigenvalues -- 0.76511 0.76617 0.76774 0.76996 0.77478 Alpha virt. eigenvalues -- 0.77703 0.78061 0.78319 0.78532 0.78605 Alpha virt. eigenvalues -- 0.78727 0.78831 0.79172 0.79208 0.79374 Alpha virt. eigenvalues -- 0.79652 0.79774 0.79906 0.80290 0.80441 Alpha virt. eigenvalues -- 0.80997 0.81481 0.81836 0.82072 0.82142 Alpha virt. eigenvalues -- 0.82203 0.82326 0.82360 0.82782 0.83303 Alpha virt. eigenvalues -- 0.83556 0.83655 0.83903 0.84133 0.84216 Alpha virt. eigenvalues -- 0.84336 0.84720 0.85157 0.85760 0.85814 Alpha virt. eigenvalues -- 0.86002 0.86716 0.86817 0.87121 0.87224 Alpha virt. eigenvalues -- 0.87510 0.87694 0.88199 0.88652 0.88738 Alpha virt. eigenvalues -- 0.89044 0.89186 0.89451 0.89534 0.89673 Alpha virt. eigenvalues -- 0.89795 0.89843 0.90133 0.90310 0.91007 Alpha virt. eigenvalues -- 0.91034 0.91147 0.91797 0.92076 0.92127 Alpha virt. eigenvalues -- 0.92435 0.92675 0.93221 0.93416 0.93916 Alpha virt. eigenvalues -- 0.94017 0.94380 0.94536 0.94715 0.94894 Alpha virt. eigenvalues -- 0.95004 0.95106 0.95445 0.95634 0.95730 Alpha virt. eigenvalues -- 0.95812 0.95932 0.96078 0.96487 0.96647 Alpha virt. eigenvalues -- 0.96816 0.96889 0.97042 0.97194 0.97301 Alpha virt. eigenvalues -- 0.97720 0.98031 0.98101 0.98606 0.98688 Alpha virt. eigenvalues -- 0.98724 0.98855 0.98990 0.99345 0.99556 Alpha virt. eigenvalues -- 0.99881 1.00000 1.00117 1.00311 1.00599 Alpha virt. eigenvalues -- 1.00767 1.00859 1.00895 1.01148 1.01521 Alpha virt. eigenvalues -- 1.01739 1.01792 1.02260 1.02476 1.02579 Alpha virt. eigenvalues -- 1.02840 1.03093 1.03121 1.03481 1.03677 Alpha virt. eigenvalues -- 1.03769 1.04078 1.04108 1.04259 1.04487 Alpha virt. eigenvalues -- 1.04634 1.04789 1.04999 1.05070 1.05419 Alpha virt. eigenvalues -- 1.05853 1.06095 1.06410 1.06509 1.06785 Alpha virt. eigenvalues -- 1.07012 1.07104 1.07195 1.07564 1.07656 Alpha virt. eigenvalues -- 1.07846 1.07942 1.08064 1.08372 1.08761 Alpha virt. eigenvalues -- 1.08993 1.09203 1.09312 1.09454 1.09564 Alpha virt. eigenvalues -- 1.09691 1.09832 1.10443 1.10673 1.10728 Alpha virt. eigenvalues -- 1.10926 1.11436 1.11575 1.11768 1.12115 Alpha virt. eigenvalues -- 1.12252 1.12698 1.12830 1.12924 1.13206 Alpha virt. eigenvalues -- 1.13266 1.13624 1.13743 1.13989 1.14098 Alpha virt. eigenvalues -- 1.14246 1.14639 1.14702 1.14782 1.14917 Alpha virt. eigenvalues -- 1.15191 1.15279 1.15800 1.15874 1.15930 Alpha virt. eigenvalues -- 1.16010 1.16211 1.16349 1.16402 1.16559 Alpha virt. eigenvalues -- 1.16727 1.16954 1.17101 1.17277 1.17700 Alpha virt. eigenvalues -- 1.17875 1.17992 1.18037 1.18323 1.18651 Alpha virt. eigenvalues -- 1.18890 1.19175 1.19242 1.19455 1.19536 Alpha virt. eigenvalues -- 1.19666 1.19732 1.19838 1.19960 1.20092 Alpha virt. eigenvalues -- 1.20446 1.20916 1.21164 1.21647 1.21705 Alpha virt. eigenvalues -- 1.22308 1.22335 1.22540 1.22566 1.22699 Alpha virt. eigenvalues -- 1.22937 1.23288 1.23726 1.24079 1.24248 Alpha virt. eigenvalues -- 1.24436 1.24881 1.25117 1.25149 1.25601 Alpha virt. eigenvalues -- 1.25871 1.25949 1.26339 1.26495 1.26612 Alpha virt. eigenvalues -- 1.26673 1.26883 1.27121 1.27267 1.27367 Alpha virt. eigenvalues -- 1.27803 1.28053 1.28276 1.28402 1.28622 Alpha virt. eigenvalues -- 1.28677 1.29227 1.29455 1.29721 1.29766 Alpha virt. eigenvalues -- 1.30363 1.30494 1.30665 1.30778 1.31051 Alpha virt. eigenvalues -- 1.31213 1.31253 1.31472 1.31656 1.31824 Alpha virt. eigenvalues -- 1.32059 1.32233 1.32246 1.32537 1.32928 Alpha virt. eigenvalues -- 1.33136 1.33293 1.33853 1.34058 1.34162 Alpha virt. eigenvalues -- 1.34303 1.34356 1.34649 1.35208 1.35274 Alpha virt. eigenvalues -- 1.35536 1.35648 1.36004 1.36198 1.36273 Alpha virt. eigenvalues -- 1.36601 1.36739 1.37151 1.37204 1.37700 Alpha virt. eigenvalues -- 1.37804 1.37971 1.38163 1.38370 1.38534 Alpha virt. eigenvalues -- 1.38729 1.38834 1.39007 1.39318 1.39501 Alpha virt. eigenvalues -- 1.39645 1.39753 1.39853 1.40152 1.40315 Alpha virt. eigenvalues -- 1.40406 1.40567 1.40765 1.41072 1.41353 Alpha virt. eigenvalues -- 1.41607 1.42215 1.42350 1.42487 1.42984 Alpha virt. eigenvalues -- 1.43021 1.43330 1.43401 1.43581 1.43650 Alpha virt. eigenvalues -- 1.43872 1.44103 1.44513 1.44835 1.44995 Alpha virt. eigenvalues -- 1.45244 1.45449 1.45691 1.45987 1.46158 Alpha virt. eigenvalues -- 1.46523 1.46847 1.47441 1.47528 1.48388 Alpha virt. eigenvalues -- 1.48551 1.49119 1.49205 1.49398 1.49836 Alpha virt. eigenvalues -- 1.49930 1.50143 1.51018 1.51123 1.51206 Alpha virt. eigenvalues -- 1.51517 1.51716 1.52061 1.52414 1.52608 Alpha virt. eigenvalues -- 1.52699 1.53164 1.53259 1.53732 1.54343 Alpha virt. eigenvalues -- 1.54528 1.54880 1.54940 1.54979 1.55105 Alpha virt. eigenvalues -- 1.55237 1.55330 1.56117 1.57088 1.57266 Alpha virt. eigenvalues -- 1.57409 1.57581 1.57714 1.57834 1.58067 Alpha virt. eigenvalues -- 1.59011 1.59338 1.59994 1.60105 1.60396 Alpha virt. eigenvalues -- 1.60536 1.61115 1.61150 1.61613 1.61739 Alpha virt. eigenvalues -- 1.61939 1.62325 1.62682 1.62831 1.63473 Alpha virt. eigenvalues -- 1.63614 1.64169 1.64271 1.64823 1.64917 Alpha virt. eigenvalues -- 1.65489 1.65834 1.66017 1.66229 1.66721 Alpha virt. eigenvalues -- 1.66786 1.67576 1.67751 1.68240 1.68490 Alpha virt. eigenvalues -- 1.68997 1.69739 1.70021 1.70456 1.70567 Alpha virt. eigenvalues -- 1.71091 1.71364 1.71526 1.71660 1.71994 Alpha virt. eigenvalues -- 1.72216 1.73107 1.73244 1.73505 1.73537 Alpha virt. eigenvalues -- 1.74294 1.74468 1.74888 1.75096 1.75439 Alpha virt. eigenvalues -- 1.75576 1.76979 1.77000 1.77279 1.77470 Alpha virt. eigenvalues -- 1.77965 1.78041 1.78345 1.78407 1.78783 Alpha virt. eigenvalues -- 1.79177 1.79703 1.80005 1.80224 1.80467 Alpha virt. eigenvalues -- 1.80557 1.80667 1.81001 1.81621 1.81982 Alpha virt. eigenvalues -- 1.82366 1.82585 1.82783 1.83020 1.83324 Alpha virt. eigenvalues -- 1.83978 1.84186 1.84489 1.84852 1.85119 Alpha virt. eigenvalues -- 1.85239 1.85866 1.85930 1.86077 1.86794 Alpha virt. eigenvalues -- 1.87248 1.87742 1.87974 1.88776 1.88890 Alpha virt. eigenvalues -- 1.89113 1.89644 1.89805 1.90333 1.90558 Alpha virt. eigenvalues -- 1.90714 1.91159 1.91231 1.92450 1.92584 Alpha virt. eigenvalues -- 1.92695 1.92889 1.93094 1.93724 1.94364 Alpha virt. eigenvalues -- 1.94573 1.94647 1.95152 1.95444 1.95779 Alpha virt. eigenvalues -- 1.96009 1.96630 1.96825 1.97342 1.97658 Alpha virt. eigenvalues -- 1.97874 1.98266 1.98932 1.98968 1.99133 Alpha virt. eigenvalues -- 1.99687 1.99862 2.00232 2.00405 2.00962 Alpha virt. eigenvalues -- 2.01015 2.01072 2.01494 2.01515 2.01907 Alpha virt. eigenvalues -- 2.02132 2.02268 2.02912 2.03484 2.03926 Alpha virt. eigenvalues -- 2.04332 2.04372 2.04701 2.04787 2.05304 Alpha virt. eigenvalues -- 2.05480 2.05669 2.05714 2.05940 2.06591 Alpha virt. eigenvalues -- 2.07294 2.07787 2.07980 2.08140 2.08269 Alpha virt. eigenvalues -- 2.08357 2.08647 2.08864 2.09135 2.09454 Alpha virt. eigenvalues -- 2.10252 2.10863 2.11337 2.11452 2.11940 Alpha virt. eigenvalues -- 2.12009 2.12153 2.12439 2.12506 2.12691 Alpha virt. eigenvalues -- 2.13097 2.13255 2.14040 2.14298 2.14375 Alpha virt. eigenvalues -- 2.14440 2.14626 2.14675 2.15598 2.15696 Alpha virt. eigenvalues -- 2.15926 2.16130 2.16207 2.16753 2.16792 Alpha virt. eigenvalues -- 2.16977 2.17370 2.17393 2.17515 2.17845 Alpha virt. eigenvalues -- 2.18315 2.18895 2.19022 2.19198 2.19306 Alpha virt. eigenvalues -- 2.19409 2.19421 2.19598 2.20371 2.20562 Alpha virt. eigenvalues -- 2.20664 2.20709 2.20976 2.21119 2.21277 Alpha virt. eigenvalues -- 2.21453 2.21968 2.22102 2.22259 2.22514 Alpha virt. eigenvalues -- 2.22626 2.22844 2.23185 2.23355 2.23900 Alpha virt. eigenvalues -- 2.23920 2.24412 2.24561 2.24937 2.25090 Alpha virt. eigenvalues -- 2.25930 2.26418 2.26708 2.26777 2.26813 Alpha virt. eigenvalues -- 2.27140 2.27615 2.27796 2.29000 2.29090 Alpha virt. eigenvalues -- 2.29809 2.29871 2.29935 2.30213 2.30407 Alpha virt. eigenvalues -- 2.30807 2.30852 2.31233 2.31330 2.31601 Alpha virt. eigenvalues -- 2.31747 2.32166 2.32326 2.32606 2.32918 Alpha virt. eigenvalues -- 2.33332 2.33690 2.34228 2.34323 2.34372 Alpha virt. eigenvalues -- 2.34565 2.34921 2.35355 2.35547 2.35596 Alpha virt. eigenvalues -- 2.35827 2.36636 2.36726 2.36902 2.37314 Alpha virt. eigenvalues -- 2.37490 2.37930 2.38226 2.38469 2.38654 Alpha virt. eigenvalues -- 2.39004 2.40118 2.40179 2.40282 2.40660 Alpha virt. eigenvalues -- 2.41180 2.41722 2.41937 2.42195 2.42199 Alpha virt. eigenvalues -- 2.42292 2.43064 2.43426 2.43558 2.43964 Alpha virt. eigenvalues -- 2.43984 2.44153 2.44172 2.44274 2.44510 Alpha virt. eigenvalues -- 2.44749 2.45232 2.45294 2.45337 2.45558 Alpha virt. eigenvalues -- 2.46396 2.46478 2.46615 2.47158 2.47353 Alpha virt. eigenvalues -- 2.47695 2.47770 2.48000 2.48302 2.49181 Alpha virt. eigenvalues -- 2.49635 2.49742 2.49987 2.50126 2.50238 Alpha virt. eigenvalues -- 2.50291 2.50337 2.50679 2.50827 2.50907 Alpha virt. eigenvalues -- 2.51135 2.51235 2.51574 2.51729 2.52329 Alpha virt. eigenvalues -- 2.52667 2.53855 2.53956 2.55104 2.55864 Alpha virt. eigenvalues -- 2.56328 2.56515 2.56520 2.56825 2.57146 Alpha virt. eigenvalues -- 2.57233 2.57387 2.57733 2.57864 2.58367 Alpha virt. eigenvalues -- 2.58423 2.58732 2.58782 2.59510 2.59678 Alpha virt. eigenvalues -- 2.60030 2.60040 2.60112 2.60487 2.60681 Alpha virt. eigenvalues -- 2.60800 2.60997 2.61202 2.61715 2.62387 Alpha virt. eigenvalues -- 2.62598 2.62951 2.63242 2.63956 2.64086 Alpha virt. eigenvalues -- 2.64207 2.64570 2.64825 2.65044 2.65073 Alpha virt. eigenvalues -- 2.65350 2.65494 2.65850 2.67290 2.67354 Alpha virt. eigenvalues -- 2.67480 2.67981 2.68077 2.68158 2.68462 Alpha virt. eigenvalues -- 2.68598 2.68898 2.69373 2.69925 2.70067 Alpha virt. eigenvalues -- 2.70978 2.71383 2.71841 2.71998 2.72163 Alpha virt. eigenvalues -- 2.72182 2.72840 2.72928 2.72989 2.73130 Alpha virt. eigenvalues -- 2.73316 2.73414 2.73631 2.73863 2.73930 Alpha virt. eigenvalues -- 2.74068 2.74662 2.74831 2.75448 2.76252 Alpha virt. eigenvalues -- 2.76387 2.76692 2.76867 2.77068 2.77383 Alpha virt. eigenvalues -- 2.77429 2.77541 2.77642 2.78070 2.78548 Alpha virt. eigenvalues -- 2.78946 2.79258 2.79906 2.80175 2.80249 Alpha virt. eigenvalues -- 2.80741 2.80822 2.80851 2.80977 2.81194 Alpha virt. eigenvalues -- 2.81295 2.81520 2.81790 2.82000 2.82146 Alpha virt. eigenvalues -- 2.82195 2.82372 2.82545 2.82577 2.82749 Alpha virt. eigenvalues -- 2.83014 2.83487 2.83661 2.83844 2.84037 Alpha virt. eigenvalues -- 2.84919 2.85847 2.86220 2.86287 2.87029 Alpha virt. eigenvalues -- 2.87349 2.88048 2.88156 2.88265 2.88661 Alpha virt. eigenvalues -- 2.89063 2.89119 2.89267 2.89421 2.90283 Alpha virt. eigenvalues -- 2.90576 2.90680 2.91292 2.91345 2.92051 Alpha virt. eigenvalues -- 2.92201 2.92597 2.92809 2.92908 2.93079 Alpha virt. eigenvalues -- 2.93227 2.93579 2.93713 2.94005 2.94663 Alpha virt. eigenvalues -- 2.94703 2.95285 2.95346 2.95811 2.95971 Alpha virt. eigenvalues -- 2.95980 2.96207 2.96464 2.97069 2.97093 Alpha virt. eigenvalues -- 2.97694 2.97722 2.98319 2.98858 2.98922 Alpha virt. eigenvalues -- 2.99047 2.99298 2.99700 2.99903 3.00054 Alpha virt. eigenvalues -- 3.00530 3.00553 3.00843 3.00951 3.01037 Alpha virt. eigenvalues -- 3.01327 3.01423 3.01497 3.01588 3.01788 Alpha virt. eigenvalues -- 3.01838 3.02008 3.02377 3.02728 3.02821 Alpha virt. eigenvalues -- 3.03215 3.03329 3.03415 3.03783 3.04160 Alpha virt. eigenvalues -- 3.04246 3.04495 3.04620 3.05082 3.05117 Alpha virt. eigenvalues -- 3.05499 3.05559 3.06170 3.06591 3.06615 Alpha virt. eigenvalues -- 3.07013 3.07140 3.07501 3.07666 3.07677 Alpha virt. eigenvalues -- 3.07891 3.08095 3.08143 3.08400 3.09032 Alpha virt. eigenvalues -- 3.11023 3.11198 3.11618 3.11877 3.12798 Alpha virt. eigenvalues -- 3.12991 3.13519 3.13563 3.13693 3.15268 Alpha virt. eigenvalues -- 3.15492 3.15755 3.17418 3.17666 3.17840 Alpha virt. eigenvalues -- 3.17904 3.18281 3.18403 3.18587 3.18846 Alpha virt. eigenvalues -- 3.18968 3.19103 3.19572 3.20052 3.20083 Alpha virt. eigenvalues -- 3.20304 3.20769 3.21458 3.21788 3.21956 Alpha virt. eigenvalues -- 3.22211 3.22357 3.22603 3.22728 3.23592 Alpha virt. eigenvalues -- 3.24541 3.24654 3.25261 3.25560 3.25776 Alpha virt. eigenvalues -- 3.26164 3.27276 3.27347 3.28509 3.29071 Alpha virt. eigenvalues -- 3.29388 3.29695 3.29750 3.29867 3.30235 Alpha virt. eigenvalues -- 3.31418 3.31601 3.31876 3.31962 3.32167 Alpha virt. eigenvalues -- 3.32688 3.33322 3.33493 3.34173 3.34406 Alpha virt. eigenvalues -- 3.35083 3.35360 3.35602 3.36230 3.37074 Alpha virt. eigenvalues -- 3.37125 3.37271 3.37304 3.37365 3.37397 Alpha virt. eigenvalues -- 3.38321 3.38476 3.38661 3.38972 3.39342 Alpha virt. eigenvalues -- 3.39535 3.39700 3.39770 3.39905 3.40059 Alpha virt. eigenvalues -- 3.40158 3.40688 3.40697 3.41108 3.41315 Alpha virt. eigenvalues -- 3.41428 3.41702 3.42051 3.42123 3.42688 Alpha virt. eigenvalues -- 3.43450 3.43644 3.43827 3.43880 3.44079 Alpha virt. eigenvalues -- 3.44206 3.44619 3.44992 3.45210 3.45725 Alpha virt. eigenvalues -- 3.45753 3.46348 3.46733 3.46791 3.47425 Alpha virt. eigenvalues -- 3.47587 3.47899 3.47971 3.48114 3.49122 Alpha virt. eigenvalues -- 3.49246 3.49403 3.49612 3.49951 3.50047 Alpha virt. eigenvalues -- 3.50646 3.50899 3.51071 3.51348 3.51757 Alpha virt. eigenvalues -- 3.52014 3.52046 3.52627 3.53237 3.53570 Alpha virt. eigenvalues -- 3.54490 3.54521 3.54705 3.54858 3.54990 Alpha virt. eigenvalues -- 3.55193 3.55801 3.55920 3.56481 3.56544 Alpha virt. eigenvalues -- 3.57244 3.57515 3.58194 3.59007 3.59581 Alpha virt. eigenvalues -- 3.59703 3.60124 3.60417 3.60571 3.60791 Alpha virt. eigenvalues -- 3.60953 3.61081 3.61733 3.61987 3.62082 Alpha virt. eigenvalues -- 3.62111 3.62232 3.62524 3.62969 3.63060 Alpha virt. eigenvalues -- 3.63087 3.63459 3.63607 3.63725 3.63746 Alpha virt. eigenvalues -- 3.64041 3.64068 3.64329 3.64758 3.64975 Alpha virt. eigenvalues -- 3.65971 3.66095 3.66658 3.66726 3.67342 Alpha virt. eigenvalues -- 3.67630 3.67817 3.68089 3.68742 3.69018 Alpha virt. eigenvalues -- 3.69235 3.69644 3.69686 3.69926 3.70349 Alpha virt. eigenvalues -- 3.70937 3.71163 3.71287 3.71488 3.71613 Alpha virt. eigenvalues -- 3.72334 3.73013 3.73140 3.73178 3.73836 Alpha virt. eigenvalues -- 3.74807 3.75937 3.76066 3.76332 3.77624 Alpha virt. eigenvalues -- 3.78138 3.78512 3.78773 3.79031 3.79226 Alpha virt. eigenvalues -- 3.79829 3.80537 3.81331 3.82093 3.82626 Alpha virt. eigenvalues -- 3.83193 3.83382 3.83468 3.83775 3.84702 Alpha virt. eigenvalues -- 3.84742 3.85607 3.86055 3.86183 3.86418 Alpha virt. eigenvalues -- 3.87296 3.87398 3.87488 3.87770 3.87894 Alpha virt. eigenvalues -- 3.88273 3.88355 3.88614 3.89261 3.89543 Alpha virt. eigenvalues -- 3.91779 3.92606 3.95231 3.96192 3.96217 Alpha virt. eigenvalues -- 3.96276 3.96487 3.97036 3.97136 3.97206 Alpha virt. eigenvalues -- 3.98473 3.98785 3.98882 3.99656 4.01370 Alpha virt. eigenvalues -- 4.02262 4.02325 4.02363 4.02748 4.02840 Alpha virt. eigenvalues -- 4.03092 4.03115 4.03330 4.03401 4.03664 Alpha virt. eigenvalues -- 4.03757 4.04085 4.04470 4.04557 4.05128 Alpha virt. eigenvalues -- 4.05155 4.05391 4.05510 4.05676 4.05777 Alpha virt. eigenvalues -- 4.06140 4.06306 4.06372 4.07218 4.07712 Alpha virt. eigenvalues -- 4.07819 4.08056 4.08655 4.09276 4.10066 Alpha virt. eigenvalues -- 4.12426 4.14129 4.15162 4.17546 4.17879 Alpha virt. eigenvalues -- 4.18334 4.18571 4.19194 4.19268 4.20687 Alpha virt. eigenvalues -- 4.22081 4.23677 4.24832 4.25125 4.26928 Alpha virt. eigenvalues -- 4.28172 4.29622 4.29807 4.32309 4.33545 Alpha virt. eigenvalues -- 4.36344 4.37910 4.38393 4.38492 4.39169 Alpha virt. eigenvalues -- 4.39871 4.42439 4.42670 4.42740 4.43072 Alpha virt. eigenvalues -- 4.44002 4.44311 4.45385 4.45960 4.46013 Alpha virt. eigenvalues -- 4.46240 4.46647 4.49002 4.49357 4.49527 Alpha virt. eigenvalues -- 4.49999 4.50039 4.50832 4.51328 4.52080 Alpha virt. eigenvalues -- 4.54267 4.55167 4.55723 4.55845 4.56557 Alpha virt. eigenvalues -- 4.56699 4.57398 4.58365 4.58404 4.60252 Alpha virt. eigenvalues -- 4.60516 4.65168 4.65838 4.66618 4.67791 Alpha virt. eigenvalues -- 4.67870 4.67880 4.68015 4.68034 4.68874 Alpha virt. eigenvalues -- 4.69380 4.70686 4.71195 4.71697 4.71912 Alpha virt. eigenvalues -- 4.72164 4.73591 4.74399 4.74594 4.75844 Alpha virt. eigenvalues -- 4.76154 4.77888 4.78580 4.79351 4.79406 Alpha virt. eigenvalues -- 4.80217 4.80332 4.80712 4.80906 4.82212 Alpha virt. eigenvalues -- 4.82404 4.82811 4.84066 4.85810 4.88491 Alpha virt. eigenvalues -- 4.89960 4.89995 4.90481 4.91024 4.95511 Alpha virt. eigenvalues -- 4.95982 4.96045 4.99955 5.00079 5.00973 Alpha virt. eigenvalues -- 5.01164 5.01889 5.02047 5.02844 5.03818 Alpha virt. eigenvalues -- 5.05205 5.05421 5.05741 5.05883 5.07411 Alpha virt. eigenvalues -- 5.07772 5.09126 5.09885 5.14026 5.15238 Alpha virt. eigenvalues -- 5.15303 5.15739 5.16378 5.16866 5.16892 Alpha virt. eigenvalues -- 5.16954 5.17056 5.18940 5.21491 5.23040 Alpha virt. eigenvalues -- 5.23345 5.23809 5.24028 5.24194 5.24923 Alpha virt. eigenvalues -- 5.25142 5.25160 5.25545 5.25854 5.26866 Alpha virt. eigenvalues -- 5.28057 5.28307 5.29397 5.29472 5.31020 Alpha virt. eigenvalues -- 5.31755 5.35672 5.35871 5.36509 5.37374 Alpha virt. eigenvalues -- 5.39162 5.43402 5.44143 5.45981 5.46466 Alpha virt. eigenvalues -- 5.48120 5.48638 5.48708 5.48749 5.48802 Alpha virt. eigenvalues -- 5.48851 5.48865 5.49332 5.49402 5.49524 Alpha virt. eigenvalues -- 5.49857 5.50153 5.50603 5.51108 5.51428 Alpha virt. eigenvalues -- 5.52054 5.52128 5.52421 5.53141 5.53419 Alpha virt. eigenvalues -- 5.53558 5.53814 5.54014 5.54054 5.54211 Alpha virt. eigenvalues -- 5.54260 5.54579 5.54802 5.54881 5.55465 Alpha virt. eigenvalues -- 5.56006 5.56102 5.56896 5.57326 5.57414 Alpha virt. eigenvalues -- 5.57657 5.57801 5.57874 5.58793 5.59265 Alpha virt. eigenvalues -- 5.60281 5.60373 5.60413 5.61234 5.63623 Alpha virt. eigenvalues -- 5.64232 5.64795 5.65146 5.65205 5.65304 Alpha virt. eigenvalues -- 5.65678 5.65859 5.66098 5.66883 5.66925 Alpha virt. eigenvalues -- 5.66984 5.67340 5.67785 5.69369 5.69904 Alpha virt. eigenvalues -- 5.70006 5.70297 5.70777 5.72391 5.72411 Alpha virt. eigenvalues -- 5.72454 5.72578 5.72655 5.72808 5.72910 Alpha virt. eigenvalues -- 5.73452 5.73543 5.74767 5.75083 5.76144 Alpha virt. eigenvalues -- 5.76293 5.76609 5.76699 5.77031 5.77428 Alpha virt. eigenvalues -- 5.77437 5.77571 5.77625 5.77942 5.78086 Alpha virt. eigenvalues -- 5.79386 5.79418 5.80132 5.80186 5.80375 Alpha virt. eigenvalues -- 5.80414 5.80461 5.80513 5.82080 5.82223 Alpha virt. eigenvalues -- 5.82366 5.82569 5.82679 5.82782 5.82861 Alpha virt. eigenvalues -- 5.82876 5.83160 5.83282 5.84615 5.84795 Alpha virt. eigenvalues -- 5.84830 5.84999 5.85213 5.85271 5.85462 Alpha virt. eigenvalues -- 5.85546 5.86826 5.86993 5.88193 5.88403 Alpha virt. eigenvalues -- 5.89938 5.90433 5.90525 5.91426 5.91579 Alpha virt. eigenvalues -- 5.91625 5.91795 5.91826 5.92023 5.92103 Alpha virt. eigenvalues -- 5.92120 5.92331 5.93263 5.93673 5.94447 Alpha virt. eigenvalues -- 5.94910 5.95429 5.95697 5.95843 5.95898 Alpha virt. eigenvalues -- 5.96151 5.96286 5.96375 5.96544 5.97521 Alpha virt. eigenvalues -- 5.97715 5.98067 5.98280 5.98357 5.98566 Alpha virt. eigenvalues -- 5.99267 6.00034 6.00098 6.00263 6.00271 Alpha virt. eigenvalues -- 6.00510 6.01741 6.01788 6.01859 6.02307 Alpha virt. eigenvalues -- 6.02556 6.02598 6.02666 6.03496 6.03891 Alpha virt. eigenvalues -- 6.04344 6.04556 6.05235 6.06062 6.07178 Alpha virt. eigenvalues -- 6.07204 6.07302 6.07486 6.07522 6.07575 Alpha virt. eigenvalues -- 6.07656 6.08173 6.08711 6.08887 6.10162 Alpha virt. eigenvalues -- 6.10292 6.10607 6.10726 6.11190 6.11479 Alpha virt. eigenvalues -- 6.11502 6.11575 6.11638 6.11671 6.11915 Alpha virt. eigenvalues -- 6.12079 6.12905 6.13583 6.13850 6.13864 Alpha virt. eigenvalues -- 6.14069 6.14866 6.15398 6.16620 6.16686 Alpha virt. eigenvalues -- 6.17104 6.17511 6.17738 6.17822 6.18023 Alpha virt. eigenvalues -- 6.18132 6.18434 6.19108 6.19169 6.19271 Alpha virt. eigenvalues -- 6.19756 6.19868 6.20005 6.20241 6.20305 Alpha virt. eigenvalues -- 6.20573 6.20846 6.21266 6.21467 6.21590 Alpha virt. eigenvalues -- 6.21656 6.21780 6.21917 6.21952 6.22191 Alpha virt. eigenvalues -- 6.22277 6.22286 6.22446 6.22512 6.22874 Alpha virt. eigenvalues -- 6.23201 6.23341 6.23431 6.24280 6.24861 Alpha virt. eigenvalues -- 6.25087 6.25319 6.25888 6.26163 6.26348 Alpha virt. eigenvalues -- 6.26424 6.26551 6.26631 6.26754 6.26974 Alpha virt. eigenvalues -- 6.27031 6.27150 6.27565 6.27713 6.27747 Alpha virt. eigenvalues -- 6.27885 6.29092 6.29623 6.29755 6.29806 Alpha virt. eigenvalues -- 6.29932 6.30353 6.30782 6.30915 6.32132 Alpha virt. eigenvalues -- 6.32411 6.32462 6.32545 6.33097 6.33379 Alpha virt. eigenvalues -- 6.33421 6.33876 6.33890 6.34003 6.34042 Alpha virt. eigenvalues -- 6.34428 6.34612 6.35028 6.35111 6.36218 Alpha virt. eigenvalues -- 6.38022 6.38261 6.38382 6.38405 6.38917 Alpha virt. eigenvalues -- 6.39125 6.39270 6.39399 6.39503 6.39591 Alpha virt. eigenvalues -- 6.39832 6.39915 6.40283 6.40325 6.40452 Alpha virt. eigenvalues -- 6.40650 6.40975 6.41023 6.41117 6.41442 Alpha virt. eigenvalues -- 6.41587 6.41886 6.42115 6.42222 6.42335 Alpha virt. eigenvalues -- 6.42613 6.42808 6.42882 6.43227 6.44912 Alpha virt. eigenvalues -- 6.45513 6.45694 6.45974 6.46501 6.47351 Alpha virt. eigenvalues -- 6.47488 6.48427 6.48523 6.48953 6.49926 Alpha virt. eigenvalues -- 6.50821 6.51853 6.53432 6.54122 6.54579 Alpha virt. eigenvalues -- 6.54895 6.55012 6.55021 6.55286 6.55316 Alpha virt. eigenvalues -- 6.55378 6.55997 6.56155 6.57477 6.58015 Alpha virt. eigenvalues -- 6.60740 6.61528 6.61565 6.62557 6.63358 Alpha virt. eigenvalues -- 6.63617 6.63662 6.63740 6.63811 6.64010 Alpha virt. eigenvalues -- 6.64054 6.64195 6.64231 6.64470 6.64497 Alpha virt. eigenvalues -- 6.64526 6.64583 6.64696 6.65519 6.65694 Alpha virt. eigenvalues -- 6.66381 6.66642 6.67017 6.67047 6.67466 Alpha virt. eigenvalues -- 6.67504 6.67610 6.67814 6.68074 6.68231 Alpha virt. eigenvalues -- 6.68375 6.68457 6.68665 6.68960 6.69246 Alpha virt. eigenvalues -- 6.69856 6.70061 6.70375 6.70395 6.70523 Alpha virt. eigenvalues -- 6.70609 6.71588 6.71963 6.72940 6.76188 Alpha virt. eigenvalues -- 6.76381 6.76434 6.76553 6.76574 6.77020 Alpha virt. eigenvalues -- 6.77072 6.77089 6.77137 6.77865 6.78235 Alpha virt. eigenvalues -- 6.79057 6.79848 6.79954 6.80044 6.82025 Alpha virt. eigenvalues -- 6.83750 6.84046 6.84730 6.86396 6.86495 Alpha virt. eigenvalues -- 6.87259 6.87439 6.87573 6.87610 6.87807 Alpha virt. eigenvalues -- 6.87970 6.88087 6.88124 6.89062 6.90269 Alpha virt. eigenvalues -- 6.92264 6.93887 6.93920 6.93930 6.94186 Alpha virt. eigenvalues -- 6.96011 6.96353 6.96408 6.96492 6.97220 Alpha virt. eigenvalues -- 6.97325 6.97384 6.98190 6.98843 7.00128 Alpha virt. eigenvalues -- 7.00592 7.00893 7.01344 7.01742 7.01946 Alpha virt. eigenvalues -- 7.02168 7.02192 7.02235 7.02247 7.02336 Alpha virt. eigenvalues -- 7.02356 7.02429 7.02480 7.02557 7.03262 Alpha virt. eigenvalues -- 7.04965 7.06270 7.06374 7.06436 7.06574 Alpha virt. eigenvalues -- 7.06604 7.06678 7.06787 7.06943 7.07181 Alpha virt. eigenvalues -- 7.07279 7.07851 7.08031 7.08364 7.09835 Alpha virt. eigenvalues -- 7.10447 7.12486 7.13816 7.14476 7.14571 Alpha virt. eigenvalues -- 7.15394 7.15412 7.15452 7.17549 7.19289 Alpha virt. eigenvalues -- 7.19876 7.20206 7.20940 7.21085 7.21310 Alpha virt. eigenvalues -- 7.24652 7.25804 7.26007 7.26697 7.26735 Alpha virt. eigenvalues -- 7.26927 7.27084 7.27908 7.28012 7.28069 Alpha virt. eigenvalues -- 7.29241 7.29277 7.29399 7.29515 7.29720 Alpha virt. eigenvalues -- 7.30582 7.30900 7.31020 7.31628 7.32586 Alpha virt. eigenvalues -- 7.32642 7.32928 7.32996 7.33104 7.33274 Alpha virt. eigenvalues -- 7.33382 7.33425 7.33551 7.33955 7.34046 Alpha virt. eigenvalues -- 7.34902 7.35313 7.35738 7.36379 7.36516 Alpha virt. eigenvalues -- 7.36603 7.36677 7.36810 7.36850 7.37685 Alpha virt. eigenvalues -- 7.37867 7.38206 7.39698 7.39968 7.41484 Alpha virt. eigenvalues -- 7.41490 7.41537 7.41621 7.41672 7.41750 Alpha virt. eigenvalues -- 7.42349 7.42362 7.42372 7.42410 7.43139 Alpha virt. eigenvalues -- 7.43615 7.44058 7.44424 7.45190 7.45366 Alpha virt. eigenvalues -- 7.47524 7.50440 7.50873 7.51056 7.51135 Alpha virt. eigenvalues -- 7.51621 7.51724 7.52033 7.52061 7.52195 Alpha virt. eigenvalues -- 7.52428 7.52610 7.53256 7.54092 7.54866 Alpha virt. eigenvalues -- 7.55032 7.55116 7.55183 7.55236 7.55536 Alpha virt. eigenvalues -- 7.55600 7.55918 7.57202 7.57337 7.57404 Alpha virt. eigenvalues -- 7.57539 7.57877 7.58169 7.58293 7.58339 Alpha virt. eigenvalues -- 7.58385 7.58455 7.58542 7.59025 7.59193 Alpha virt. eigenvalues -- 7.59376 7.59397 7.59464 7.59543 7.59890 Alpha virt. eigenvalues -- 7.60065 7.60092 7.60330 7.60408 7.60689 Alpha virt. eigenvalues -- 7.60951 7.61363 7.62884 7.63508 7.63711 Alpha virt. eigenvalues -- 7.64563 7.64646 7.64953 7.65159 7.65174 Alpha virt. eigenvalues -- 7.65288 7.65351 7.65465 7.65523 7.66036 Alpha virt. eigenvalues -- 7.66316 7.66518 7.66692 7.66900 7.68862 Alpha virt. eigenvalues -- 7.69581 7.70489 7.70704 7.70795 7.70995 Alpha virt. eigenvalues -- 7.71132 7.71706 7.72120 7.72161 7.72423 Alpha virt. eigenvalues -- 7.72478 7.72603 7.72802 7.72871 7.73833 Alpha virt. eigenvalues -- 7.74830 7.75333 7.76034 7.77589 7.78291 Alpha virt. eigenvalues -- 7.78384 7.78561 7.78647 7.78708 7.78727 Alpha virt. eigenvalues -- 7.78761 7.78935 7.80113 7.81005 7.81537 Alpha virt. eigenvalues -- 7.81867 7.81913 7.82251 7.82338 7.82622 Alpha virt. eigenvalues -- 7.82798 7.82946 7.83120 7.83267 7.83616 Alpha virt. eigenvalues -- 7.84187 7.85491 7.86141 7.86223 7.87478 Alpha virt. eigenvalues -- 7.87591 7.87843 7.87976 7.88389 7.88853 Alpha virt. eigenvalues -- 7.89186 7.89269 7.90539 7.92018 7.92513 Alpha virt. eigenvalues -- 7.93352 7.93435 7.93597 7.93704 7.93798 Alpha virt. eigenvalues -- 7.94391 7.94484 7.94871 7.95227 7.95374 Alpha virt. eigenvalues -- 7.95947 7.96354 7.96658 7.96689 7.97244 Alpha virt. eigenvalues -- 7.97307 7.97399 7.97520 7.97606 7.97753 Alpha virt. eigenvalues -- 7.98034 7.98374 7.99019 7.99294 7.99447 Alpha virt. eigenvalues -- 7.99501 8.00394 8.00860 8.01069 8.01221 Alpha virt. eigenvalues -- 8.01353 8.01761 8.02619 8.03754 8.04157 Alpha virt. eigenvalues -- 8.05180 8.05785 8.05853 8.06013 8.06049 Alpha virt. eigenvalues -- 8.06101 8.06130 8.06396 8.07065 8.07251 Alpha virt. eigenvalues -- 8.07952 8.08150 8.08901 8.09192 8.09646 Alpha virt. eigenvalues -- 8.09664 8.09865 8.09941 8.09967 8.11421 Alpha virt. eigenvalues -- 8.11924 8.12249 8.13296 8.13965 8.14940 Alpha virt. eigenvalues -- 8.15417 8.16742 8.17201 8.17939 8.20367 Alpha virt. eigenvalues -- 8.21314 8.23142 8.23172 8.23288 8.23400 Alpha virt. eigenvalues -- 8.23487 8.23545 8.24642 8.25176 8.25429 Alpha virt. eigenvalues -- 8.25888 8.25986 8.26048 8.26141 8.26205 Alpha virt. eigenvalues -- 8.26280 8.26344 8.26371 8.27373 8.27408 Alpha virt. eigenvalues -- 8.27663 8.27837 8.28087 8.28348 8.28383 Alpha virt. eigenvalues -- 8.28462 8.28812 8.29034 8.29094 8.29357 Alpha virt. eigenvalues -- 8.29591 8.29883 8.30043 8.30277 8.31041 Alpha virt. eigenvalues -- 8.31603 8.31666 8.31863 8.31933 8.32094 Alpha virt. eigenvalues -- 8.32994 8.34773 8.35172 8.35390 8.35516 Alpha virt. eigenvalues -- 8.35744 8.35901 8.35984 8.36003 8.36316 Alpha virt. eigenvalues -- 8.36561 8.36723 8.36780 8.37040 8.37131 Alpha virt. eigenvalues -- 8.37403 8.37627 8.37657 8.38763 8.39060 Alpha virt. eigenvalues -- 8.39131 8.39433 8.39456 8.39868 8.39971 Alpha virt. eigenvalues -- 8.40309 8.41759 8.42185 8.42411 8.42765 Alpha virt. eigenvalues -- 8.43700 8.43898 8.44496 8.44726 8.44769 Alpha virt. eigenvalues -- 8.44885 8.45006 8.45165 8.45277 8.45623 Alpha virt. eigenvalues -- 8.45665 8.45883 8.46348 8.46534 8.47849 Alpha virt. eigenvalues -- 8.48257 8.49149 8.49214 8.49480 8.49533 Alpha virt. eigenvalues -- 8.49975 8.50171 8.50583 8.51070 8.51956 Alpha virt. eigenvalues -- 8.52041 8.52600 8.52675 8.52696 8.53037 Alpha virt. eigenvalues -- 8.53084 8.53402 8.53957 8.55100 8.56480 Alpha virt. eigenvalues -- 8.56599 8.57045 8.57212 8.57526 8.57777 Alpha virt. eigenvalues -- 8.58212 8.58567 8.58609 8.59177 8.59803 Alpha virt. eigenvalues -- 8.61160 8.61833 8.62390 8.62484 8.62609 Alpha virt. eigenvalues -- 8.62765 8.62903 8.63069 8.63121 8.64047 Alpha virt. eigenvalues -- 8.64336 8.64372 8.67240 8.68787 8.69862 Alpha virt. eigenvalues -- 8.71676 8.71759 8.71797 8.72050 8.72249 Alpha virt. eigenvalues -- 8.72278 8.72571 8.73485 8.73729 8.74504 Alpha virt. eigenvalues -- 8.74572 8.74660 8.74755 8.75599 8.75692 Alpha virt. eigenvalues -- 8.75809 8.75847 8.76031 8.76047 8.76271 Alpha virt. eigenvalues -- 8.77507 8.78039 8.79717 8.79774 8.80010 Alpha virt. eigenvalues -- 8.80022 8.80950 8.81378 8.81636 8.81822 Alpha virt. eigenvalues -- 8.83562 8.83959 8.84887 8.85654 8.85991 Alpha virt. eigenvalues -- 8.86049 8.86402 8.86425 8.86535 8.86652 Alpha virt. eigenvalues -- 8.86688 8.86799 8.88374 8.89954 8.90021 Alpha virt. eigenvalues -- 8.90326 8.90492 8.90562 8.90624 8.90884 Alpha virt. eigenvalues -- 8.91339 8.91440 8.91756 8.91857 8.91895 Alpha virt. eigenvalues -- 8.91910 8.92104 8.92120 8.92153 8.92298 Alpha virt. eigenvalues -- 8.92537 8.92632 8.92647 8.93822 8.93911 Alpha virt. eigenvalues -- 8.94455 8.94546 8.94680 8.94787 8.94974 Alpha virt. eigenvalues -- 8.96063 8.96187 8.96256 8.96465 8.97187 Alpha virt. eigenvalues -- 8.99753 9.00634 9.01904 9.03012 9.03133 Alpha virt. eigenvalues -- 9.03695 9.03853 9.04131 9.04443 9.04513 Alpha virt. eigenvalues -- 9.04548 9.04907 9.05163 9.05438 9.06965 Alpha virt. eigenvalues -- 9.07825 9.08013 9.08041 9.09708 9.12796 Alpha virt. eigenvalues -- 9.14047 9.14172 9.14267 9.14396 9.14677 Alpha virt. eigenvalues -- 9.14723 9.14929 9.15147 9.15378 9.16206 Alpha virt. eigenvalues -- 9.16658 9.20025 9.22833 9.23790 9.27212 Alpha virt. eigenvalues -- 9.33118 9.37809 9.43790 9.48005 9.48050 Alpha virt. eigenvalues -- 9.48468 9.48489 9.48535 9.48588 9.49106 Alpha virt. eigenvalues -- 9.50077 9.52867 9.53516 9.53874 9.57317 Alpha virt. eigenvalues -- 9.58145 9.58693 9.58851 9.59187 9.61804 Alpha virt. eigenvalues -- 9.62038 9.62060 9.62255 9.62276 9.62311 Alpha virt. eigenvalues -- 9.62523 9.62528 9.62538 9.62552 9.62972 Alpha virt. eigenvalues -- 9.63192 9.63222 9.63323 9.64345 9.65068 Alpha virt. eigenvalues -- 9.65082 9.65096 9.65231 9.65249 9.65298 Alpha virt. eigenvalues -- 9.65335 9.65558 9.65995 9.67622 9.67732 Alpha virt. eigenvalues -- 9.67870 9.68147 9.68239 9.68369 9.68402 Alpha virt. eigenvalues -- 9.68685 9.70619 9.71434 9.75823 9.76026 Alpha virt. eigenvalues -- 9.76645 9.76972 9.77071 9.77484 9.77575 Alpha virt. eigenvalues -- 9.78204 9.78628 9.78656 9.78734 9.78966 Alpha virt. eigenvalues -- 9.79024 9.79326 9.79335 9.79596 9.79951 Alpha virt. eigenvalues -- 9.80137 9.80352 9.80466 9.80674 9.80826 Alpha virt. eigenvalues -- 9.80920 9.80985 9.81066 9.81154 9.82091 Alpha virt. eigenvalues -- 9.85759 9.85862 9.89583 9.93854 9.95691 Alpha virt. eigenvalues -- 9.98311 9.98524 9.98529 9.98789 9.99637 Alpha virt. eigenvalues -- 10.00516 10.00596 10.01021 10.01200 10.01221 Alpha virt. eigenvalues -- 10.01332 10.02277 10.02467 10.03100 10.04031 Alpha virt. eigenvalues -- 10.05700 10.05775 10.06412 10.06568 10.06858 Alpha virt. eigenvalues -- 10.06985 10.07290 10.08395 10.11906 10.13296 Alpha virt. eigenvalues -- 10.13561 10.13901 10.14334 10.14354 10.14474 Alpha virt. eigenvalues -- 10.14750 10.14813 10.14874 10.14934 10.15252 Alpha virt. eigenvalues -- 10.17276 10.18408 10.18433 10.18496 10.18573 Alpha virt. eigenvalues -- 10.21575 10.21590 10.23863 10.24282 10.24329 Alpha virt. eigenvalues -- 10.24781 10.26256 10.26299 10.26712 10.33233 Alpha virt. eigenvalues -- 10.33803 10.33837 10.33875 10.34351 10.34685 Alpha virt. eigenvalues -- 10.34741 10.36878 10.40264 10.47541 10.49757 Alpha virt. eigenvalues -- 10.49784 10.49794 10.50769 10.52635 10.54461 Alpha virt. eigenvalues -- 10.54507 10.56162 10.60505 10.62129 10.66140 Alpha virt. eigenvalues -- 11.11122 11.11186 11.11269 11.11614 11.15126 Alpha virt. eigenvalues -- 11.17582 11.17629 11.17718 11.43712 11.44068 Alpha virt. eigenvalues -- 11.44203 11.44323 11.44466 11.44991 11.45657 Alpha virt. eigenvalues -- 11.45773 11.45930 11.69193 12.07335 12.08159 Alpha virt. eigenvalues -- 12.08330 12.08414 12.08816 12.08940 12.09276 Alpha virt. eigenvalues -- 12.09679 12.10705 12.12605 12.13381 12.13433 Alpha virt. eigenvalues -- 12.13446 12.19219 12.19438 12.20928 12.23107 Alpha virt. eigenvalues -- 12.25021 12.25583 12.27083 12.27173 12.27219 Alpha virt. eigenvalues -- 12.27400 12.27569 12.27965 12.28806 12.28884 Alpha virt. eigenvalues -- 12.29243 12.29597 12.32587 12.33504 12.37985 Alpha virt. eigenvalues -- 12.38383 12.40255 12.43453 12.44000 12.49380 Alpha virt. eigenvalues -- 12.50149 12.50476 12.50741 12.52107 12.52614 Alpha virt. eigenvalues -- 12.54650 12.55215 12.55356 12.64552 12.80396 Alpha virt. eigenvalues -- 12.84422 12.84892 12.84975 12.85198 12.85582 Alpha virt. eigenvalues -- 12.93148 12.93350 12.93511 12.99805 13.07656 Alpha virt. eigenvalues -- 13.18401 13.18708 13.18800 13.20315 13.20356 Alpha virt. eigenvalues -- 13.20534 13.20674 13.20711 13.20776 13.23379 Alpha virt. eigenvalues -- 13.23844 13.44551 13.47698 13.47754 13.48063 Alpha virt. eigenvalues -- 14.44667 14.45330 14.45429 14.50696 15.05331 Alpha virt. eigenvalues -- 15.16378 15.16639 15.16681 28.07219 28.46905 Alpha virt. eigenvalues -- 28.60806 28.88156 28.88319 28.88397 28.92604 Alpha virt. eigenvalues -- 28.94453 29.03651 29.16047 29.18224 29.18550 Alpha virt. eigenvalues -- 29.18710 29.26898 29.29376 29.29661 29.29716 Alpha virt. eigenvalues -- 29.29915 29.30114 29.30260 29.31968 29.34753 Alpha virt. eigenvalues -- 48.42616 48.43358 48.43580 48.48863 50.09311 Alpha virt. eigenvalues -- 50.21627 50.21863 50.21988 145.59687 145.99334 Alpha virt. eigenvalues -- 146.09816 146.38603 146.38702 146.38862 146.41107 Alpha virt. eigenvalues -- 146.43980 146.49260 146.71401 146.71890 146.72097 Alpha virt. eigenvalues -- 146.74057 146.79802 146.81201 146.81488 146.81548 Alpha virt. eigenvalues -- 146.81767 146.82044 146.82274 146.84168 146.84219 Alpha virt. eigenvalues -- 251.53846 251.54513 251.54797 251.61228 343.01624 Alpha virt. eigenvalues -- 343.24459 343.24857 343.25112 Beta occ. eigenvalues -- -131.01129-131.01125-131.01111-131.01060 -19.51260 Beta occ. eigenvalues -- -19.50714 -19.50706 -19.50706 -13.51999 -13.51994 Beta occ. eigenvalues -- -13.51982 -13.51929 -10.83636 -10.83632 -10.83619 Beta occ. eigenvalues -- -10.83616 -10.83616 -10.83612 -10.83611 -10.83598 Beta occ. eigenvalues -- -10.83598 -10.83567 -10.83546 -10.83545 -10.56396 Beta occ. eigenvalues -- -10.55995 -10.55991 -10.55989 -10.54805 -10.54797 Beta occ. eigenvalues -- -10.54679 -10.54667 -10.54464 -10.54373 -10.51783 Beta occ. eigenvalues -- -10.50948 -10.50927 -10.50899 -10.50881 -10.50864 Beta occ. eigenvalues -- -10.50858 -10.50855 -10.50852 -10.50852 -10.50841 Beta occ. eigenvalues -- -10.50825 -1.41670 -1.41528 -1.41517 -1.41469 Beta occ. eigenvalues -- -1.03040 -1.02788 -1.02783 -1.02757 -0.95632 Beta occ. eigenvalues -- -0.84408 -0.84237 -0.84192 -0.84150 -0.84147 Beta occ. eigenvalues -- -0.82821 -0.76484 -0.76411 -0.76352 -0.76338 Beta occ. eigenvalues -- -0.76250 -0.76193 -0.76151 -0.75531 -0.75099 Beta occ. eigenvalues -- -0.74515 -0.74515 -0.74501 -0.74356 -0.74290 Beta occ. eigenvalues -- -0.74067 -0.74058 -0.74044 -0.73982 -0.73973 Beta occ. eigenvalues -- -0.73922 -0.68419 -0.66652 -0.59300 -0.58627 Beta occ. eigenvalues -- -0.58500 -0.58498 -0.58100 -0.51925 -0.50950 Beta occ. eigenvalues -- -0.49902 -0.49865 -0.49643 -0.49615 -0.49611 Beta occ. eigenvalues -- -0.49586 -0.49581 -0.49565 -0.49523 -0.49519 Beta occ. eigenvalues -- -0.49469 -0.49211 -0.48799 -0.45757 -0.44567 Beta occ. eigenvalues -- -0.44507 -0.44464 -0.44421 -0.44381 -0.44374 Beta occ. eigenvalues -- -0.44372 -0.43860 -0.41767 -0.41547 -0.41463 Beta occ. eigenvalues -- -0.41460 -0.41421 -0.40264 -0.38996 -0.38706 Beta occ. eigenvalues -- -0.38688 -0.38404 -0.38400 -0.38383 -0.38380 Beta occ. eigenvalues -- -0.38333 -0.38315 -0.38313 -0.38304 -0.38176 Beta occ. eigenvalues -- -0.31044 -0.30264 -0.27198 -0.27032 -0.27007 Beta occ. eigenvalues -- -0.26804 -0.26743 -0.26319 -0.26233 -0.26232 Beta virt. eigenvalues -- -0.03622 -0.01429 -0.00558 -0.00540 -0.00505 Beta virt. eigenvalues -- 0.00722 0.00836 0.00905 0.00908 0.00930 Beta virt. eigenvalues -- 0.01640 0.02166 0.02406 0.02538 0.02587 Beta virt. eigenvalues -- 0.02675 0.03205 0.03359 0.03468 0.03624 Beta virt. eigenvalues -- 0.03702 0.04019 0.04412 0.04601 0.04731 Beta virt. eigenvalues -- 0.05655 0.05681 0.05761 0.06002 0.06055 Beta virt. eigenvalues -- 0.06194 0.06282 0.06492 0.06991 0.07033 Beta virt. eigenvalues -- 0.07065 0.07139 0.07348 0.07391 0.07746 Beta virt. eigenvalues -- 0.08174 0.08343 0.08907 0.09165 0.09179 Beta virt. eigenvalues -- 0.09247 0.09331 0.09490 0.09518 0.09855 Beta virt. eigenvalues -- 0.09968 0.10559 0.11031 0.11277 0.11295 Beta virt. eigenvalues -- 0.11346 0.11459 0.11518 0.12317 0.12495 Beta virt. eigenvalues -- 0.12642 0.12951 0.13003 0.13335 0.13496 Beta virt. eigenvalues -- 0.13529 0.13556 0.13726 0.13893 0.13994 Beta virt. eigenvalues -- 0.14319 0.14484 0.14940 0.14967 0.15224 Beta virt. eigenvalues -- 0.15282 0.15333 0.15491 0.15819 0.16300 Beta virt. eigenvalues -- 0.16549 0.16663 0.16959 0.16997 0.17146 Beta virt. eigenvalues -- 0.17458 0.17536 0.17668 0.17736 0.17778 Beta virt. eigenvalues -- 0.17821 0.17891 0.18220 0.18266 0.18309 Beta virt. eigenvalues -- 0.18392 0.18494 0.18748 0.18793 0.19017 Beta virt. eigenvalues -- 0.19055 0.19260 0.19333 0.19488 0.19733 Beta virt. eigenvalues -- 0.19743 0.19878 0.20013 0.20134 0.20331 Beta virt. eigenvalues -- 0.20377 0.20410 0.20485 0.20689 0.21071 Beta virt. eigenvalues -- 0.21230 0.21443 0.21477 0.21621 0.21806 Beta virt. eigenvalues -- 0.21977 0.22081 0.22246 0.22657 0.22802 Beta virt. eigenvalues -- 0.22881 0.22961 0.22983 0.23257 0.23299 Beta virt. eigenvalues -- 0.23316 0.23666 0.23732 0.23842 0.23982 Beta virt. eigenvalues -- 0.24332 0.24476 0.24496 0.24691 0.24732 Beta virt. eigenvalues -- 0.24784 0.25083 0.25380 0.25520 0.25531 Beta virt. eigenvalues -- 0.25572 0.25733 0.25902 0.25984 0.26078 Beta virt. eigenvalues -- 0.26248 0.26324 0.26356 0.26597 0.26797 Beta virt. eigenvalues -- 0.26852 0.26913 0.27083 0.27219 0.27387 Beta virt. eigenvalues -- 0.27519 0.27663 0.27761 0.27940 0.28050 Beta virt. eigenvalues -- 0.28223 0.28316 0.28404 0.28468 0.28802 Beta virt. eigenvalues -- 0.28924 0.29049 0.29150 0.29322 0.29417 Beta virt. eigenvalues -- 0.29586 0.29654 0.29961 0.30138 0.30253 Beta virt. eigenvalues -- 0.30492 0.30698 0.30897 0.30926 0.31224 Beta virt. eigenvalues -- 0.31287 0.31314 0.31335 0.31610 0.31657 Beta virt. eigenvalues -- 0.31824 0.31931 0.31961 0.32022 0.32263 Beta virt. eigenvalues -- 0.32302 0.32404 0.32614 0.32696 0.32779 Beta virt. eigenvalues -- 0.32942 0.33101 0.33212 0.33306 0.33409 Beta virt. eigenvalues -- 0.33460 0.33851 0.34169 0.34308 0.34351 Beta virt. eigenvalues -- 0.34382 0.34431 0.34582 0.34637 0.34655 Beta virt. eigenvalues -- 0.34826 0.34879 0.35081 0.35097 0.35196 Beta virt. eigenvalues -- 0.35280 0.35309 0.35327 0.35411 0.35584 Beta virt. eigenvalues -- 0.35603 0.35806 0.35877 0.35988 0.35991 Beta virt. eigenvalues -- 0.36143 0.36196 0.36287 0.36561 0.36689 Beta virt. eigenvalues -- 0.36937 0.37216 0.37437 0.37624 0.37732 Beta virt. eigenvalues -- 0.37753 0.38025 0.38078 0.38112 0.38165 Beta virt. eigenvalues -- 0.38368 0.38426 0.38585 0.38611 0.38844 Beta virt. eigenvalues -- 0.38878 0.38947 0.39058 0.39403 0.39465 Beta virt. eigenvalues -- 0.39692 0.39897 0.39925 0.40004 0.40295 Beta virt. eigenvalues -- 0.40666 0.40691 0.40959 0.41145 0.41334 Beta virt. eigenvalues -- 0.41584 0.41670 0.41993 0.42075 0.42184 Beta virt. eigenvalues -- 0.42466 0.42564 0.42659 0.42744 0.42814 Beta virt. eigenvalues -- 0.42995 0.43045 0.43156 0.43202 0.43296 Beta virt. eigenvalues -- 0.43449 0.43745 0.43824 0.43999 0.44227 Beta virt. eigenvalues -- 0.44241 0.44420 0.44510 0.44689 0.44969 Beta virt. eigenvalues -- 0.45057 0.45165 0.45335 0.45427 0.45528 Beta virt. eigenvalues -- 0.45668 0.45728 0.45898 0.45949 0.46003 Beta virt. eigenvalues -- 0.46100 0.46259 0.46606 0.46651 0.46711 Beta virt. eigenvalues -- 0.46788 0.46807 0.46881 0.47071 0.47223 Beta virt. eigenvalues -- 0.47248 0.47491 0.47554 0.47823 0.48262 Beta virt. eigenvalues -- 0.48322 0.48380 0.48541 0.48702 0.48776 Beta virt. eigenvalues -- 0.48909 0.49044 0.49087 0.49346 0.49492 Beta virt. eigenvalues -- 0.49609 0.49677 0.49790 0.50086 0.50431 Beta virt. eigenvalues -- 0.50471 0.50588 0.50628 0.50689 0.50946 Beta virt. eigenvalues -- 0.51185 0.51267 0.51361 0.51486 0.51656 Beta virt. eigenvalues -- 0.51724 0.51861 0.51896 0.52011 0.52088 Beta virt. eigenvalues -- 0.52153 0.52239 0.52448 0.52567 0.52837 Beta virt. eigenvalues -- 0.52872 0.53000 0.53094 0.53118 0.53338 Beta virt. eigenvalues -- 0.53848 0.53898 0.54090 0.54264 0.54507 Beta virt. eigenvalues -- 0.54616 0.55014 0.55092 0.55174 0.55363 Beta virt. eigenvalues -- 0.55478 0.55594 0.55721 0.55773 0.56118 Beta virt. eigenvalues -- 0.56159 0.56404 0.56536 0.56591 0.56892 Beta virt. eigenvalues -- 0.57090 0.57274 0.57627 0.57814 0.57855 Beta virt. eigenvalues -- 0.57896 0.58004 0.58316 0.58347 0.58509 Beta virt. eigenvalues -- 0.58729 0.58739 0.58995 0.59014 0.59243 Beta virt. eigenvalues -- 0.59501 0.59675 0.59745 0.59877 0.59992 Beta virt. eigenvalues -- 0.60315 0.60695 0.60970 0.61006 0.61313 Beta virt. eigenvalues -- 0.61381 0.61496 0.61885 0.62065 0.62142 Beta virt. eigenvalues -- 0.62246 0.62401 0.62541 0.62841 0.62964 Beta virt. eigenvalues -- 0.63075 0.63121 0.63342 0.63432 0.63646 Beta virt. eigenvalues -- 0.63654 0.64056 0.64125 0.64142 0.64322 Beta virt. eigenvalues -- 0.64448 0.64484 0.64631 0.64751 0.64937 Beta virt. eigenvalues -- 0.64952 0.65158 0.65231 0.65461 0.65612 Beta virt. eigenvalues -- 0.65698 0.66086 0.66249 0.66446 0.66511 Beta virt. eigenvalues -- 0.66615 0.66750 0.66850 0.67141 0.67228 Beta virt. eigenvalues -- 0.67373 0.67545 0.67683 0.67840 0.67903 Beta virt. eigenvalues -- 0.68075 0.68147 0.68392 0.68672 0.68873 Beta virt. eigenvalues -- 0.69002 0.69273 0.69346 0.69368 0.69653 Beta virt. eigenvalues -- 0.69863 0.70023 0.70287 0.70347 0.70389 Beta virt. eigenvalues -- 0.70740 0.70902 0.71304 0.71514 0.71649 Beta virt. eigenvalues -- 0.71788 0.72302 0.72408 0.72576 0.72696 Beta virt. eigenvalues -- 0.72810 0.73168 0.73322 0.73377 0.73467 Beta virt. eigenvalues -- 0.73849 0.74107 0.74301 0.74357 0.74530 Beta virt. eigenvalues -- 0.74548 0.74644 0.74786 0.74866 0.75042 Beta virt. eigenvalues -- 0.75273 0.75603 0.75683 0.75928 0.76080 Beta virt. eigenvalues -- 0.76323 0.76533 0.76640 0.76848 0.77063 Beta virt. eigenvalues -- 0.77625 0.77727 0.78146 0.78321 0.78599 Beta virt. eigenvalues -- 0.78641 0.78757 0.78831 0.79204 0.79243 Beta virt. eigenvalues -- 0.79396 0.79793 0.79977 0.80038 0.80349 Beta virt. eigenvalues -- 0.80539 0.81181 0.81670 0.81886 0.82114 Beta virt. eigenvalues -- 0.82151 0.82263 0.82386 0.82472 0.82815 Beta virt. eigenvalues -- 0.83393 0.83604 0.83686 0.83927 0.84173 Beta virt. eigenvalues -- 0.84294 0.84387 0.84821 0.85217 0.85853 Beta virt. eigenvalues -- 0.85889 0.86038 0.86766 0.86919 0.87153 Beta virt. eigenvalues -- 0.87269 0.87544 0.87732 0.88214 0.88648 Beta virt. eigenvalues -- 0.88758 0.89069 0.89240 0.89524 0.89599 Beta virt. eigenvalues -- 0.89739 0.89822 0.89932 0.90171 0.90373 Beta virt. eigenvalues -- 0.91046 0.91111 0.91220 0.91811 0.92158 Beta virt. eigenvalues -- 0.92171 0.92520 0.92751 0.93341 0.93488 Beta virt. eigenvalues -- 0.93985 0.94074 0.94397 0.94573 0.94799 Beta virt. eigenvalues -- 0.94916 0.95052 0.95166 0.95468 0.95650 Beta virt. eigenvalues -- 0.95765 0.95842 0.95970 0.96135 0.96491 Beta virt. eigenvalues -- 0.96700 0.96845 0.96917 0.97058 0.97201 Beta virt. eigenvalues -- 0.97324 0.97801 0.98032 0.98146 0.98668 Beta virt. eigenvalues -- 0.98731 0.98823 0.98889 0.99058 0.99377 Beta virt. eigenvalues -- 0.99606 0.99978 1.00049 1.00215 1.00364 Beta virt. eigenvalues -- 1.00638 1.00894 1.00922 1.01144 1.01169 Beta virt. eigenvalues -- 1.01749 1.01766 1.01980 1.02306 1.02498 Beta virt. eigenvalues -- 1.02605 1.02948 1.03133 1.03172 1.03548 Beta virt. eigenvalues -- 1.03723 1.03803 1.04132 1.04170 1.04346 Beta virt. eigenvalues -- 1.04527 1.04662 1.04905 1.05089 1.05147 Beta virt. eigenvalues -- 1.05435 1.05855 1.06331 1.06457 1.06549 Beta virt. eigenvalues -- 1.06798 1.07025 1.07138 1.07316 1.07590 Beta virt. eigenvalues -- 1.07682 1.07863 1.07961 1.08102 1.08418 Beta virt. eigenvalues -- 1.08787 1.09027 1.09208 1.09456 1.09475 Beta virt. eigenvalues -- 1.09576 1.09733 1.09905 1.10486 1.10706 Beta virt. eigenvalues -- 1.10822 1.10988 1.11440 1.11656 1.11908 Beta virt. eigenvalues -- 1.12166 1.12289 1.12740 1.12892 1.12995 Beta virt. eigenvalues -- 1.13249 1.13367 1.13623 1.13781 1.14005 Beta virt. eigenvalues -- 1.14169 1.14307 1.14687 1.14719 1.14867 Beta virt. eigenvalues -- 1.14966 1.15228 1.15445 1.15841 1.15923 Beta virt. eigenvalues -- 1.15980 1.16032 1.16302 1.16412 1.16433 Beta virt. eigenvalues -- 1.16597 1.16744 1.16979 1.17170 1.17455 Beta virt. eigenvalues -- 1.17841 1.18022 1.18039 1.18093 1.18348 Beta virt. eigenvalues -- 1.18668 1.18959 1.19263 1.19374 1.19507 Beta virt. eigenvalues -- 1.19575 1.19709 1.19791 1.19874 1.19954 Beta virt. eigenvalues -- 1.20150 1.20467 1.20940 1.21171 1.21688 Beta virt. eigenvalues -- 1.21741 1.22355 1.22431 1.22569 1.22589 Beta virt. eigenvalues -- 1.22766 1.22968 1.23305 1.23812 1.24223 Beta virt. eigenvalues -- 1.24291 1.24499 1.24925 1.25171 1.25178 Beta virt. eigenvalues -- 1.25659 1.25940 1.26053 1.26342 1.26532 Beta virt. eigenvalues -- 1.26679 1.26686 1.26939 1.27161 1.27299 Beta virt. eigenvalues -- 1.27383 1.27801 1.28096 1.28337 1.28412 Beta virt. eigenvalues -- 1.28685 1.28698 1.29233 1.29544 1.29768 Beta virt. eigenvalues -- 1.29809 1.30501 1.30558 1.30692 1.30785 Beta virt. eigenvalues -- 1.31082 1.31256 1.31326 1.31496 1.31746 Beta virt. eigenvalues -- 1.31844 1.32075 1.32253 1.32291 1.32637 Beta virt. eigenvalues -- 1.32954 1.33157 1.33330 1.33862 1.34135 Beta virt. eigenvalues -- 1.34225 1.34371 1.34403 1.34793 1.35274 Beta virt. eigenvalues -- 1.35407 1.35574 1.35696 1.36063 1.36235 Beta virt. eigenvalues -- 1.36341 1.36600 1.36769 1.37170 1.37236 Beta virt. eigenvalues -- 1.37798 1.37879 1.37965 1.38255 1.38430 Beta virt. eigenvalues -- 1.38564 1.38755 1.38877 1.39039 1.39321 Beta virt. eigenvalues -- 1.39524 1.39656 1.39760 1.39888 1.40196 Beta virt. eigenvalues -- 1.40328 1.40426 1.40575 1.40775 1.41090 Beta virt. eigenvalues -- 1.41471 1.41601 1.42282 1.42426 1.42518 Beta virt. eigenvalues -- 1.42978 1.43087 1.43330 1.43418 1.43585 Beta virt. eigenvalues -- 1.43649 1.43892 1.44141 1.44506 1.44891 Beta virt. eigenvalues -- 1.45089 1.45258 1.45520 1.45736 1.46035 Beta virt. eigenvalues -- 1.46167 1.46503 1.46870 1.47482 1.47560 Beta virt. eigenvalues -- 1.48399 1.48769 1.49154 1.49270 1.49751 Beta virt. eigenvalues -- 1.49832 1.49947 1.50152 1.51042 1.51195 Beta virt. eigenvalues -- 1.51292 1.51499 1.51760 1.52034 1.52578 Beta virt. eigenvalues -- 1.52637 1.52717 1.53177 1.53247 1.53743 Beta virt. eigenvalues -- 1.54456 1.54512 1.54878 1.54916 1.55066 Beta virt. eigenvalues -- 1.55132 1.55332 1.55412 1.56485 1.57236 Beta virt. eigenvalues -- 1.57270 1.57424 1.57622 1.57804 1.57866 Beta virt. eigenvalues -- 1.58083 1.59071 1.59350 1.60010 1.60130 Beta virt. eigenvalues -- 1.60424 1.60566 1.61108 1.61162 1.61623 Beta virt. eigenvalues -- 1.61878 1.61932 1.62366 1.62766 1.62839 Beta virt. eigenvalues -- 1.63490 1.63617 1.64192 1.64282 1.64828 Beta virt. eigenvalues -- 1.64945 1.65466 1.65779 1.66006 1.66308 Beta virt. eigenvalues -- 1.66752 1.66822 1.67582 1.67749 1.68227 Beta virt. eigenvalues -- 1.68517 1.69030 1.69815 1.70071 1.70481 Beta virt. eigenvalues -- 1.70589 1.71100 1.71427 1.71537 1.71674 Beta virt. eigenvalues -- 1.72013 1.72255 1.73125 1.73452 1.73522 Beta virt. eigenvalues -- 1.73639 1.74315 1.74503 1.74904 1.75121 Beta virt. eigenvalues -- 1.75470 1.75593 1.77022 1.77123 1.77323 Beta virt. eigenvalues -- 1.77511 1.77987 1.78070 1.78397 1.78432 Beta virt. eigenvalues -- 1.78838 1.79191 1.79766 1.80012 1.80227 Beta virt. eigenvalues -- 1.80462 1.80571 1.80673 1.81003 1.81648 Beta virt. eigenvalues -- 1.82030 1.82479 1.82655 1.82797 1.83076 Beta virt. eigenvalues -- 1.83389 1.83999 1.84235 1.84521 1.84880 Beta virt. eigenvalues -- 1.85126 1.85257 1.85967 1.85996 1.86130 Beta virt. eigenvalues -- 1.86895 1.87310 1.87877 1.88090 1.88860 Beta virt. eigenvalues -- 1.88911 1.89217 1.89690 1.89824 1.90456 Beta virt. eigenvalues -- 1.90582 1.90844 1.91217 1.91408 1.92500 Beta virt. eigenvalues -- 1.92620 1.92750 1.92944 1.93104 1.93794 Beta virt. eigenvalues -- 1.94509 1.94594 1.94760 1.95226 1.95522 Beta virt. eigenvalues -- 1.95807 1.96011 1.96640 1.96952 1.97352 Beta virt. eigenvalues -- 1.97716 1.97978 1.98383 1.98959 1.98985 Beta virt. eigenvalues -- 1.99156 1.99913 1.99945 2.00245 2.00478 Beta virt. eigenvalues -- 2.00970 2.01085 2.01184 2.01514 2.01567 Beta virt. eigenvalues -- 2.02001 2.02147 2.02435 2.02932 2.03539 Beta virt. eigenvalues -- 2.03993 2.04324 2.04503 2.04828 2.04919 Beta virt. eigenvalues -- 2.05360 2.05520 2.05707 2.05733 2.06101 Beta virt. eigenvalues -- 2.06752 2.07326 2.07819 2.07992 2.08165 Beta virt. eigenvalues -- 2.08291 2.08380 2.08838 2.08918 2.09261 Beta virt. eigenvalues -- 2.09487 2.10251 2.11015 2.11348 2.11496 Beta virt. eigenvalues -- 2.11956 2.12048 2.12182 2.12531 2.12557 Beta virt. eigenvalues -- 2.12723 2.13186 2.13336 2.14075 2.14357 Beta virt. eigenvalues -- 2.14410 2.14564 2.14647 2.14846 2.15645 Beta virt. eigenvalues -- 2.15707 2.16046 2.16208 2.16282 2.16784 Beta virt. eigenvalues -- 2.16886 2.17054 2.17411 2.17434 2.17626 Beta virt. eigenvalues -- 2.17903 2.18379 2.19009 2.19095 2.19254 Beta virt. eigenvalues -- 2.19359 2.19458 2.19577 2.19693 2.20411 Beta virt. eigenvalues -- 2.20572 2.20702 2.20830 2.21005 2.21134 Beta virt. eigenvalues -- 2.21338 2.21484 2.21991 2.22119 2.22382 Beta virt. eigenvalues -- 2.22546 2.22671 2.22882 2.23335 2.23478 Beta virt. eigenvalues -- 2.23933 2.23981 2.24428 2.24640 2.25053 Beta virt. eigenvalues -- 2.25190 2.26028 2.26533 2.26733 2.26813 Beta virt. eigenvalues -- 2.27062 2.27154 2.27644 2.27897 2.29058 Beta virt. eigenvalues -- 2.29101 2.29896 2.29926 2.30025 2.30221 Beta virt. eigenvalues -- 2.30521 2.30862 2.30913 2.31327 2.31475 Beta virt. eigenvalues -- 2.31742 2.31831 2.32229 2.32373 2.32660 Beta virt. eigenvalues -- 2.32937 2.33387 2.33720 2.34256 2.34364 Beta virt. eigenvalues -- 2.34423 2.34578 2.35134 2.35342 2.35538 Beta virt. eigenvalues -- 2.35637 2.35846 2.36732 2.36871 2.36945 Beta virt. eigenvalues -- 2.37360 2.37647 2.37953 2.38267 2.38621 Beta virt. eigenvalues -- 2.38660 2.39104 2.40160 2.40243 2.40292 Beta virt. eigenvalues -- 2.40670 2.41311 2.41771 2.42104 2.42202 Beta virt. eigenvalues -- 2.42344 2.42526 2.43203 2.43471 2.43655 Beta virt. eigenvalues -- 2.43984 2.44023 2.44176 2.44254 2.44360 Beta virt. eigenvalues -- 2.44577 2.44837 2.45315 2.45377 2.45391 Beta virt. eigenvalues -- 2.45583 2.46402 2.46492 2.46765 2.47173 Beta virt. eigenvalues -- 2.47399 2.47769 2.47780 2.48109 2.48321 Beta virt. eigenvalues -- 2.49336 2.49694 2.49782 2.50004 2.50131 Beta virt. eigenvalues -- 2.50284 2.50344 2.50407 2.50723 2.50879 Beta virt. eigenvalues -- 2.51012 2.51193 2.51253 2.51596 2.51747 Beta virt. eigenvalues -- 2.52382 2.52878 2.53903 2.53988 2.55133 Beta virt. eigenvalues -- 2.55997 2.56464 2.56502 2.56587 2.56856 Beta virt. eigenvalues -- 2.57151 2.57348 2.57429 2.57725 2.57885 Beta virt. eigenvalues -- 2.58384 2.58434 2.58746 2.58840 2.59523 Beta virt. eigenvalues -- 2.59726 2.60034 2.60113 2.60139 2.60492 Beta virt. eigenvalues -- 2.60747 2.60839 2.61035 2.61242 2.61768 Beta virt. eigenvalues -- 2.62360 2.62566 2.63076 2.63227 2.63972 Beta virt. eigenvalues -- 2.64101 2.64198 2.64626 2.64765 2.65030 Beta virt. eigenvalues -- 2.65061 2.65325 2.65527 2.65886 2.67275 Beta virt. eigenvalues -- 2.67405 2.67498 2.67982 2.68076 2.68160 Beta virt. eigenvalues -- 2.68483 2.68624 2.69073 2.69445 2.69990 Beta virt. eigenvalues -- 2.70119 2.71002 2.71408 2.71667 2.72048 Beta virt. eigenvalues -- 2.72105 2.72267 2.72883 2.72933 2.72986 Beta virt. eigenvalues -- 2.73145 2.73279 2.73447 2.73609 2.73867 Beta virt. eigenvalues -- 2.73956 2.74069 2.74600 2.74813 2.75679 Beta virt. eigenvalues -- 2.76366 2.76508 2.76767 2.76892 2.77057 Beta virt. eigenvalues -- 2.77376 2.77488 2.77564 2.77667 2.78127 Beta virt. eigenvalues -- 2.78812 2.78982 2.79304 2.79875 2.80179 Beta virt. eigenvalues -- 2.80284 2.80777 2.80842 2.80952 2.81044 Beta virt. eigenvalues -- 2.81201 2.81303 2.81565 2.81787 2.81985 Beta virt. eigenvalues -- 2.82150 2.82197 2.82389 2.82515 2.82579 Beta virt. eigenvalues -- 2.82770 2.83018 2.83500 2.83643 2.83921 Beta virt. eigenvalues -- 2.84142 2.85069 2.85865 2.86343 2.86413 Beta virt. eigenvalues -- 2.87035 2.87338 2.88116 2.88212 2.88311 Beta virt. eigenvalues -- 2.88645 2.88997 2.89125 2.89441 2.89578 Beta virt. eigenvalues -- 2.90338 2.90579 2.90698 2.91330 2.91361 Beta virt. eigenvalues -- 2.92033 2.92190 2.92616 2.92842 2.92949 Beta virt. eigenvalues -- 2.93172 2.93230 2.93635 2.93717 2.94142 Beta virt. eigenvalues -- 2.94665 2.94718 2.95288 2.95347 2.95755 Beta virt. eigenvalues -- 2.95970 2.96048 2.96245 2.96547 2.97081 Beta virt. eigenvalues -- 2.97229 2.97765 2.97815 2.98592 2.98888 Beta virt. eigenvalues -- 2.98953 2.99072 2.99433 2.99795 2.99919 Beta virt. eigenvalues -- 3.00076 3.00550 3.00568 3.00911 3.00981 Beta virt. eigenvalues -- 3.01039 3.01352 3.01446 3.01515 3.01609 Beta virt. eigenvalues -- 3.01796 3.01875 3.02037 3.02431 3.02733 Beta virt. eigenvalues -- 3.02826 3.03222 3.03335 3.03468 3.03785 Beta virt. eigenvalues -- 3.04164 3.04226 3.04539 3.04597 3.05047 Beta virt. eigenvalues -- 3.05131 3.05473 3.05539 3.06181 3.06596 Beta virt. eigenvalues -- 3.06617 3.07090 3.07219 3.07547 3.07670 Beta virt. eigenvalues -- 3.07707 3.07886 3.08161 3.08308 3.08427 Beta virt. eigenvalues -- 3.08938 3.11027 3.11199 3.11897 3.11956 Beta virt. eigenvalues -- 3.12799 3.12969 3.13521 3.13564 3.13759 Beta virt. eigenvalues -- 3.15379 3.15545 3.15769 3.17523 3.17721 Beta virt. eigenvalues -- 3.17866 3.17922 3.18300 3.18448 3.18618 Beta virt. eigenvalues -- 3.18885 3.18987 3.19123 3.19588 3.20085 Beta virt. eigenvalues -- 3.20214 3.20331 3.20884 3.21476 3.21806 Beta virt. eigenvalues -- 3.21967 3.22337 3.22418 3.22695 3.22805 Beta virt. eigenvalues -- 3.23669 3.24688 3.24736 3.25281 3.25644 Beta virt. eigenvalues -- 3.25799 3.26174 3.27283 3.27365 3.28480 Beta virt. eigenvalues -- 3.29108 3.29390 3.29702 3.29728 3.29891 Beta virt. eigenvalues -- 3.30287 3.31533 3.31705 3.32027 3.32082 Beta virt. eigenvalues -- 3.32154 3.32828 3.33445 3.33551 3.34287 Beta virt. eigenvalues -- 3.34471 3.35089 3.35190 3.35588 3.36308 Beta virt. eigenvalues -- 3.37076 3.37139 3.37279 3.37306 3.37374 Beta virt. eigenvalues -- 3.37442 3.38366 3.38538 3.38723 3.39067 Beta virt. eigenvalues -- 3.39374 3.39570 3.39743 3.39870 3.40010 Beta virt. eigenvalues -- 3.40103 3.40190 3.40657 3.40726 3.41130 Beta virt. eigenvalues -- 3.41408 3.41442 3.41718 3.42075 3.42220 Beta virt. eigenvalues -- 3.42799 3.43473 3.43610 3.43806 3.43873 Beta virt. eigenvalues -- 3.44079 3.44242 3.44609 3.45008 3.45281 Beta virt. eigenvalues -- 3.45707 3.45726 3.46341 3.46766 3.46821 Beta virt. eigenvalues -- 3.47424 3.47555 3.47915 3.47985 3.48143 Beta virt. eigenvalues -- 3.49159 3.49362 3.49416 3.49719 3.50034 Beta virt. eigenvalues -- 3.50086 3.50652 3.50912 3.51071 3.51354 Beta virt. eigenvalues -- 3.51759 3.51986 3.52132 3.52632 3.53252 Beta virt. eigenvalues -- 3.53592 3.54414 3.54511 3.54734 3.54872 Beta virt. eigenvalues -- 3.55016 3.55236 3.55863 3.55947 3.56470 Beta virt. eigenvalues -- 3.56573 3.57179 3.57520 3.58203 3.59010 Beta virt. eigenvalues -- 3.59525 3.59723 3.60047 3.60389 3.60545 Beta virt. eigenvalues -- 3.60808 3.60982 3.61266 3.61729 3.61994 Beta virt. eigenvalues -- 3.62086 3.62120 3.62242 3.62560 3.63040 Beta virt. eigenvalues -- 3.63076 3.63130 3.63468 3.63614 3.63724 Beta virt. eigenvalues -- 3.63889 3.64039 3.64073 3.64448 3.64822 Beta virt. eigenvalues -- 3.65000 3.65987 3.66106 3.66602 3.66752 Beta virt. eigenvalues -- 3.67387 3.67643 3.67852 3.68085 3.68739 Beta virt. eigenvalues -- 3.69039 3.69244 3.69675 3.69717 3.69974 Beta virt. eigenvalues -- 3.70372 3.71024 3.71259 3.71338 3.71510 Beta virt. eigenvalues -- 3.71635 3.72367 3.73110 3.73248 3.73304 Beta virt. eigenvalues -- 3.73839 3.75058 3.75965 3.76453 3.76569 Beta virt. eigenvalues -- 3.77762 3.78141 3.78523 3.78778 3.79037 Beta virt. eigenvalues -- 3.79236 3.79873 3.80613 3.81383 3.82147 Beta virt. eigenvalues -- 3.82643 3.83206 3.83386 3.83483 3.83774 Beta virt. eigenvalues -- 3.84682 3.84781 3.85633 3.86014 3.86187 Beta virt. eigenvalues -- 3.86461 3.87320 3.87425 3.87523 3.87804 Beta virt. eigenvalues -- 3.87980 3.88356 3.88379 3.88857 3.89290 Beta virt. eigenvalues -- 3.89578 3.91808 3.92786 3.95570 3.96219 Beta virt. eigenvalues -- 3.96289 3.96383 3.96497 3.97037 3.97146 Beta virt. eigenvalues -- 3.97225 3.98485 3.98854 3.98890 3.99907 Beta virt. eigenvalues -- 4.01405 4.02266 4.02329 4.02369 4.02752 Beta virt. eigenvalues -- 4.02839 4.03114 4.03148 4.03343 4.03406 Beta virt. eigenvalues -- 4.03672 4.03874 4.04104 4.04508 4.04593 Beta virt. eigenvalues -- 4.05139 4.05176 4.05382 4.05524 4.05658 Beta virt. eigenvalues -- 4.05796 4.06205 4.06308 4.06589 4.07262 Beta virt. eigenvalues -- 4.07729 4.07823 4.08107 4.08954 4.09267 Beta virt. eigenvalues -- 4.10227 4.12356 4.14348 4.15149 4.17710 Beta virt. eigenvalues -- 4.17964 4.18361 4.18706 4.19265 4.19369 Beta virt. eigenvalues -- 4.20653 4.22077 4.23747 4.24938 4.25127 Beta virt. eigenvalues -- 4.27094 4.28260 4.29629 4.29818 4.32443 Beta virt. eigenvalues -- 4.33775 4.36816 4.37911 4.38393 4.38493 Beta virt. eigenvalues -- 4.39181 4.39929 4.42452 4.42687 4.42979 Beta virt. eigenvalues -- 4.43087 4.44256 4.44387 4.45626 4.45965 Beta virt. eigenvalues -- 4.46024 4.46253 4.46746 4.49224 4.49366 Beta virt. eigenvalues -- 4.49620 4.50224 4.50661 4.50884 4.51610 Beta virt. eigenvalues -- 4.52150 4.54448 4.55492 4.55744 4.55913 Beta virt. eigenvalues -- 4.56560 4.56842 4.57653 4.58487 4.58587 Beta virt. eigenvalues -- 4.60295 4.60575 4.65425 4.66162 4.66964 Beta virt. eigenvalues -- 4.67794 4.67878 4.67884 4.68017 4.68038 Beta virt. eigenvalues -- 4.69050 4.69622 4.70761 4.71490 4.71907 Beta virt. eigenvalues -- 4.72023 4.72233 4.73591 4.74411 4.74608 Beta virt. eigenvalues -- 4.76254 4.76337 4.78597 4.78621 4.79361 Beta virt. eigenvalues -- 4.79413 4.80358 4.80499 4.80822 4.81053 Beta virt. eigenvalues -- 4.82544 4.82830 4.82921 4.84080 4.86122 Beta virt. eigenvalues -- 4.89288 4.89960 4.89995 4.90504 4.91314 Beta virt. eigenvalues -- 4.95671 4.95999 4.96068 4.99955 5.00182 Beta virt. eigenvalues -- 5.00902 5.01655 5.01902 5.02076 5.03019 Beta virt. eigenvalues -- 5.03819 5.05415 5.05657 5.05699 5.05881 Beta virt. eigenvalues -- 5.07901 5.08628 5.10174 5.10632 5.14803 Beta virt. eigenvalues -- 5.15393 5.15900 5.16681 5.16790 5.16875 Beta virt. eigenvalues -- 5.16912 5.16960 5.17062 5.19747 5.22147 Beta virt. eigenvalues -- 5.23067 5.23959 5.23974 5.24454 5.24567 Beta virt. eigenvalues -- 5.24986 5.25170 5.25188 5.25546 5.26068 Beta virt. eigenvalues -- 5.27529 5.28075 5.28584 5.29413 5.29523 Beta virt. eigenvalues -- 5.31578 5.32049 5.35946 5.36023 5.36683 Beta virt. eigenvalues -- 5.38589 5.40087 5.44069 5.44634 5.46386 Beta virt. eigenvalues -- 5.46565 5.48586 5.48701 5.48745 5.48763 Beta virt. eigenvalues -- 5.48806 5.48862 5.49249 5.49355 5.49422 Beta virt. eigenvalues -- 5.49524 5.50511 5.50635 5.50943 5.51209 Beta virt. eigenvalues -- 5.51679 5.52577 5.52779 5.53065 5.53488 Beta virt. eigenvalues -- 5.53863 5.53935 5.54052 5.54136 5.54212 Beta virt. eigenvalues -- 5.54333 5.54356 5.54922 5.54980 5.55589 Beta virt. eigenvalues -- 5.55705 5.56201 5.56735 5.57074 5.57337 Beta virt. eigenvalues -- 5.57444 5.57682 5.57809 5.57897 5.59584 Beta virt. eigenvalues -- 5.59731 5.60283 5.60378 5.60414 5.61333 Beta virt. eigenvalues -- 5.63955 5.64452 5.64939 5.65207 5.65263 Beta virt. eigenvalues -- 5.65596 5.65716 5.65978 5.66107 5.66916 Beta virt. eigenvalues -- 5.66927 5.66988 5.67502 5.68752 5.69667 Beta virt. eigenvalues -- 5.69922 5.70267 5.70354 5.71561 5.72371 Beta virt. eigenvalues -- 5.72407 5.72472 5.72618 5.72652 5.72674 Beta virt. eigenvalues -- 5.72875 5.72981 5.73914 5.74803 5.74983 Beta virt. eigenvalues -- 5.76296 5.76629 5.76681 5.76965 5.77412 Beta virt. eigenvalues -- 5.77444 5.77617 5.77717 5.77847 5.78130 Beta virt. eigenvalues -- 5.78400 5.79636 5.79670 5.80135 5.80223 Beta virt. eigenvalues -- 5.80387 5.80425 5.80466 5.80564 5.82196 Beta virt. eigenvalues -- 5.82252 5.82340 5.82538 5.82681 5.82778 Beta virt. eigenvalues -- 5.82860 5.82908 5.83253 5.83305 5.84615 Beta virt. eigenvalues -- 5.84842 5.84863 5.85100 5.85443 5.85475 Beta virt. eigenvalues -- 5.85580 5.85601 5.87258 5.87324 5.88572 Beta virt. eigenvalues -- 5.88886 5.89870 5.90460 5.90580 5.91426 Beta virt. eigenvalues -- 5.91583 5.91680 5.91805 5.91828 5.92033 Beta virt. eigenvalues -- 5.92109 5.92130 5.92393 5.93890 5.94453 Beta virt. eigenvalues -- 5.95455 5.95575 5.95756 5.95865 5.96042 Beta virt. eigenvalues -- 5.96084 5.96253 5.96420 5.96495 5.97089 Beta virt. eigenvalues -- 5.97890 5.98131 5.98292 5.98502 5.98678 Beta virt. eigenvalues -- 5.99034 5.99505 6.00192 6.00231 6.00273 Beta virt. eigenvalues -- 6.00443 6.01203 6.01801 6.01917 6.02344 Beta virt. eigenvalues -- 6.02548 6.02615 6.02676 6.02807 6.04377 Beta virt. eigenvalues -- 6.04639 6.04796 6.04833 6.05792 6.06923 Beta virt. eigenvalues -- 6.07182 6.07212 6.07317 6.07530 6.07585 Beta virt. eigenvalues -- 6.07628 6.08237 6.08875 6.09347 6.09393 Beta virt. eigenvalues -- 6.10209 6.10351 6.10734 6.10803 6.11456 Beta virt. eigenvalues -- 6.11497 6.11581 6.11643 6.11670 6.11857 Beta virt. eigenvalues -- 6.12271 6.12450 6.13506 6.14042 6.14074 Beta virt. eigenvalues -- 6.14227 6.14447 6.15077 6.16281 6.16457 Beta virt. eigenvalues -- 6.17100 6.17511 6.17562 6.17821 6.17851 Beta virt. eigenvalues -- 6.18101 6.18137 6.19020 6.19134 6.19235 Beta virt. eigenvalues -- 6.19846 6.19952 6.20032 6.20222 6.20275 Beta virt. eigenvalues -- 6.20401 6.20788 6.20919 6.21368 6.21596 Beta virt. eigenvalues -- 6.21637 6.21718 6.21937 6.21992 6.22230 Beta virt. eigenvalues -- 6.22316 6.22395 6.22462 6.22513 6.22669 Beta virt. eigenvalues -- 6.23082 6.23522 6.23685 6.23906 6.24518 Beta virt. eigenvalues -- 6.25023 6.25435 6.25503 6.26253 6.26459 Beta virt. eigenvalues -- 6.26573 6.26646 6.26696 6.26775 6.27006 Beta virt. eigenvalues -- 6.27068 6.27167 6.27504 6.27738 6.27761 Beta virt. eigenvalues -- 6.28066 6.28239 6.29659 6.29737 6.29950 Beta virt. eigenvalues -- 6.30139 6.30324 6.31240 6.31619 6.31979 Beta virt. eigenvalues -- 6.32430 6.32484 6.32587 6.32715 6.33414 Beta virt. eigenvalues -- 6.33711 6.33872 6.33982 6.34009 6.34073 Beta virt. eigenvalues -- 6.34541 6.34632 6.34867 6.35806 6.36235 Beta virt. eigenvalues -- 6.37274 6.38069 6.38411 6.38522 6.38961 Beta virt. eigenvalues -- 6.39245 6.39282 6.39514 6.39520 6.39630 Beta virt. eigenvalues -- 6.39664 6.40166 6.40333 6.40358 6.40519 Beta virt. eigenvalues -- 6.40654 6.41038 6.41118 6.41372 6.41623 Beta virt. eigenvalues -- 6.41668 6.42106 6.42181 6.42275 6.42614 Beta virt. eigenvalues -- 6.42646 6.42818 6.42858 6.43597 6.45433 Beta virt. eigenvalues -- 6.45834 6.46305 6.46370 6.46594 6.46800 Beta virt. eigenvalues -- 6.47583 6.47745 6.50079 6.50427 6.50925 Beta virt. eigenvalues -- 6.51228 6.51802 6.53994 6.54269 6.54699 Beta virt. eigenvalues -- 6.54896 6.55027 6.55042 6.55316 6.55350 Beta virt. eigenvalues -- 6.55431 6.55873 6.56166 6.57444 6.58506 Beta virt. eigenvalues -- 6.60797 6.61978 6.62151 6.62599 6.63375 Beta virt. eigenvalues -- 6.63406 6.63633 6.63694 6.63794 6.64004 Beta virt. eigenvalues -- 6.64025 6.64102 6.64205 6.64291 6.64474 Beta virt. eigenvalues -- 6.64526 6.64545 6.64593 6.65450 6.65971 Beta virt. eigenvalues -- 6.66341 6.66400 6.66677 6.67038 6.67087 Beta virt. eigenvalues -- 6.67476 6.67511 6.67862 6.68084 6.68161 Beta virt. eigenvalues -- 6.68378 6.68487 6.68666 6.68845 6.69198 Beta virt. eigenvalues -- 6.69831 6.70228 6.70313 6.70401 6.70426 Beta virt. eigenvalues -- 6.71081 6.71505 6.72589 6.73529 6.73635 Beta virt. eigenvalues -- 6.76193 6.76382 6.76438 6.76565 6.76581 Beta virt. eigenvalues -- 6.77024 6.77075 6.77094 6.77144 6.77915 Beta virt. eigenvalues -- 6.78416 6.79333 6.79953 6.80048 6.80137 Beta virt. eigenvalues -- 6.82726 6.84463 6.85036 6.86728 6.87296 Beta virt. eigenvalues -- 6.87441 6.87578 6.87608 6.87816 6.88041 Beta virt. eigenvalues -- 6.88108 6.88412 6.88489 6.89138 6.90394 Beta virt. eigenvalues -- 6.90616 6.93038 6.93888 6.93921 6.93934 Beta virt. eigenvalues -- 6.95611 6.96327 6.96411 6.96522 6.97212 Beta virt. eigenvalues -- 6.97327 6.97391 6.97686 6.98839 7.00120 Beta virt. eigenvalues -- 7.00610 7.00842 7.01082 7.01743 7.01985 Beta virt. eigenvalues -- 7.02155 7.02197 7.02231 7.02251 7.02311 Beta virt. eigenvalues -- 7.02342 7.02432 7.02457 7.02557 7.02784 Beta virt. eigenvalues -- 7.03603 7.06034 7.06283 7.06412 7.06546 Beta virt. eigenvalues -- 7.06756 7.06801 7.06888 7.07001 7.07305 Beta virt. eigenvalues -- 7.07664 7.07801 7.08255 7.08500 7.08839 Beta virt. eigenvalues -- 7.10167 7.10578 7.13819 7.14475 7.14572 Beta virt. eigenvalues -- 7.15362 7.15410 7.15451 7.15480 7.18370 Beta virt. eigenvalues -- 7.19991 7.20250 7.20942 7.21026 7.21346 Beta virt. eigenvalues -- 7.22484 7.23641 7.26468 7.26668 7.26866 Beta virt. eigenvalues -- 7.26907 7.27303 7.27380 7.27974 7.28037 Beta virt. eigenvalues -- 7.28144 7.29274 7.29292 7.29411 7.29649 Beta virt. eigenvalues -- 7.29748 7.30915 7.31336 7.31644 7.31980 Beta virt. eigenvalues -- 7.32620 7.32665 7.32996 7.33006 7.33188 Beta virt. eigenvalues -- 7.33308 7.33394 7.33447 7.33558 7.33862 Beta virt. eigenvalues -- 7.34289 7.34960 7.35879 7.36368 7.36549 Beta virt. eigenvalues -- 7.36603 7.36650 7.36801 7.36823 7.37011 Beta virt. eigenvalues -- 7.37654 7.38143 7.38263 7.39961 7.40674 Beta virt. eigenvalues -- 7.41475 7.41528 7.41565 7.41625 7.41692 Beta virt. eigenvalues -- 7.41768 7.42302 7.42370 7.42374 7.42419 Beta virt. eigenvalues -- 7.43410 7.44067 7.44741 7.45027 7.46041 Beta virt. eigenvalues -- 7.47864 7.49113 7.50458 7.51042 7.51065 Beta virt. eigenvalues -- 7.51477 7.51678 7.51879 7.52016 7.52041 Beta virt. eigenvalues -- 7.52223 7.52323 7.52391 7.53426 7.54002 Beta virt. eigenvalues -- 7.54994 7.55097 7.55118 7.55204 7.55536 Beta virt. eigenvalues -- 7.55601 7.55912 7.56419 7.56891 7.57280 Beta virt. eigenvalues -- 7.57418 7.57536 7.57889 7.58035 7.58319 Beta virt. eigenvalues -- 7.58347 7.58384 7.58492 7.58649 7.59040 Beta virt. eigenvalues -- 7.59336 7.59385 7.59490 7.59543 7.59560 Beta virt. eigenvalues -- 7.59965 7.60040 7.60054 7.60312 7.60420 Beta virt. eigenvalues -- 7.60487 7.61041 7.61285 7.62911 7.63145 Beta virt. eigenvalues -- 7.63530 7.64566 7.64647 7.64997 7.65152 Beta virt. eigenvalues -- 7.65168 7.65285 7.65359 7.65466 7.65555 Beta virt. eigenvalues -- 7.66184 7.66318 7.66620 7.66670 7.67039 Beta virt. eigenvalues -- 7.68302 7.68974 7.69821 7.70616 7.70796 Beta virt. eigenvalues -- 7.70892 7.71275 7.71681 7.71833 7.72117 Beta virt. eigenvalues -- 7.72219 7.72433 7.72560 7.72808 7.72908 Beta virt. eigenvalues -- 7.74141 7.74928 7.75029 7.75760 7.77798 Beta virt. eigenvalues -- 7.77999 7.78227 7.78515 7.78604 7.78719 Beta virt. eigenvalues -- 7.78728 7.78768 7.78921 7.80606 7.80992 Beta virt. eigenvalues -- 7.81840 7.81884 7.82080 7.82257 7.82342 Beta virt. eigenvalues -- 7.82619 7.82791 7.82925 7.83125 7.83212 Beta virt. eigenvalues -- 7.83310 7.84135 7.85531 7.86090 7.86193 Beta virt. eigenvalues -- 7.87564 7.87626 7.87843 7.88038 7.88417 Beta virt. eigenvalues -- 7.88907 7.89177 7.89360 7.90581 7.92216 Beta virt. eigenvalues -- 7.92439 7.93306 7.93390 7.93539 7.93696 Beta virt. eigenvalues -- 7.93816 7.94489 7.94534 7.94775 7.95069 Beta virt. eigenvalues -- 7.95367 7.96235 7.96357 7.96679 7.96742 Beta virt. eigenvalues -- 7.97294 7.97384 7.97468 7.97527 7.97774 Beta virt. eigenvalues -- 7.97806 7.98066 7.98277 7.98878 7.99296 Beta virt. eigenvalues -- 7.99441 7.99507 8.00433 8.00930 8.01175 Beta virt. eigenvalues -- 8.01229 8.01433 8.01908 8.02855 8.03740 Beta virt. eigenvalues -- 8.04615 8.05234 8.05782 8.05851 8.06027 Beta virt. eigenvalues -- 8.06041 8.06101 8.06132 8.06483 8.07143 Beta virt. eigenvalues -- 8.07314 8.07747 8.08158 8.09032 8.09290 Beta virt. eigenvalues -- 8.09659 8.09696 8.09872 8.09941 8.09961 Beta virt. eigenvalues -- 8.11410 8.12018 8.12794 8.13863 8.14969 Beta virt. eigenvalues -- 8.15288 8.15864 8.16910 8.17096 8.17838 Beta virt. eigenvalues -- 8.20526 8.22197 8.23141 8.23172 8.23287 Beta virt. eigenvalues -- 8.23402 8.23487 8.23537 8.24812 8.25035 Beta virt. eigenvalues -- 8.25844 8.25985 8.26051 8.26187 8.26234 Beta virt. eigenvalues -- 8.26346 8.26357 8.27207 8.27366 8.27402 Beta virt. eigenvalues -- 8.27584 8.27711 8.27758 8.28234 8.28290 Beta virt. eigenvalues -- 8.28372 8.28420 8.28811 8.29047 8.29084 Beta virt. eigenvalues -- 8.29279 8.29502 8.29648 8.30045 8.30554 Beta virt. eigenvalues -- 8.31008 8.31136 8.31559 8.31636 8.31862 Beta virt. eigenvalues -- 8.31929 8.32126 8.33868 8.33970 8.35403 Beta virt. eigenvalues -- 8.35555 8.35732 8.35886 8.35981 8.36016 Beta virt. eigenvalues -- 8.36237 8.36299 8.36670 8.36728 8.36841 Beta virt. eigenvalues -- 8.37134 8.37143 8.37616 8.37640 8.38774 Beta virt. eigenvalues -- 8.38869 8.39141 8.39321 8.39579 8.39867 Beta virt. eigenvalues -- 8.39943 8.40297 8.41763 8.42155 8.42406 Beta virt. eigenvalues -- 8.42783 8.44026 8.44369 8.44581 8.44754 Beta virt. eigenvalues -- 8.44845 8.44901 8.44934 8.45202 8.45268 Beta virt. eigenvalues -- 8.45612 8.45685 8.45922 8.46405 8.47043 Beta virt. eigenvalues -- 8.47734 8.48593 8.49147 8.49311 8.49492 Beta virt. eigenvalues -- 8.49541 8.49800 8.49970 8.50201 8.50630 Beta virt. eigenvalues -- 8.51534 8.51758 8.52594 8.52666 8.52687 Beta virt. eigenvalues -- 8.53037 8.53096 8.53419 8.54160 8.54942 Beta virt. eigenvalues -- 8.56311 8.56697 8.56923 8.57506 8.57606 Beta virt. eigenvalues -- 8.57940 8.58244 8.58564 8.58612 8.59508 Beta virt. eigenvalues -- 8.60044 8.61829 8.62110 8.62387 8.62613 Beta virt. eigenvalues -- 8.62646 8.62806 8.62995 8.63079 8.63139 Beta virt. eigenvalues -- 8.64086 8.64348 8.64551 8.67561 8.68806 Beta virt. eigenvalues -- 8.71159 8.71542 8.71726 8.71796 8.71837 Beta virt. eigenvalues -- 8.72098 8.72294 8.72550 8.72694 8.73558 Beta virt. eigenvalues -- 8.73770 8.74643 8.74740 8.75160 8.75242 Beta virt. eigenvalues -- 8.75694 8.75804 8.75847 8.76017 8.76035 Beta virt. eigenvalues -- 8.76127 8.76962 8.77903 8.79338 8.79713 Beta virt. eigenvalues -- 8.80011 8.80020 8.80803 8.81375 8.81634 Beta virt. eigenvalues -- 8.81820 8.83003 8.84940 8.85762 8.85775 Beta virt. eigenvalues -- 8.85999 8.86074 8.86411 8.86431 8.86575 Beta virt. eigenvalues -- 8.86657 8.86764 8.86843 8.88565 8.89877 Beta virt. eigenvalues -- 8.90053 8.90125 8.90492 8.90569 8.90638 Beta virt. eigenvalues -- 8.90796 8.91208 8.91446 8.91690 8.91856 Beta virt. eigenvalues -- 8.91883 8.91911 8.92100 8.92114 8.92156 Beta virt. eigenvalues -- 8.92290 8.92415 8.92627 8.92644 8.93246 Beta virt. eigenvalues -- 8.93803 8.93823 8.94408 8.94637 8.94757 Beta virt. eigenvalues -- 8.94940 8.95433 8.95561 8.96126 8.96369 Beta virt. eigenvalues -- 8.96511 8.97348 8.97936 9.01057 9.01937 Beta virt. eigenvalues -- 9.02989 9.03338 9.03761 9.03966 9.04411 Beta virt. eigenvalues -- 9.04452 9.04546 9.04742 9.04785 9.05164 Beta virt. eigenvalues -- 9.05791 9.07814 9.08006 9.08028 9.09510 Beta virt. eigenvalues -- 9.11818 9.14041 9.14168 9.14269 9.14387 Beta virt. eigenvalues -- 9.14662 9.14717 9.14914 9.15139 9.15375 Beta virt. eigenvalues -- 9.15915 9.17127 9.19680 9.23090 9.24792 Beta virt. eigenvalues -- 9.27179 9.34057 9.38019 9.42053 9.47969 Beta virt. eigenvalues -- 9.48046 9.48466 9.48469 9.48527 9.48586 Beta virt. eigenvalues -- 9.48751 9.49936 9.52616 9.53474 9.53680 Beta virt. eigenvalues -- 9.57394 9.58150 9.58857 9.58926 9.59489 Beta virt. eigenvalues -- 9.61811 9.62040 9.62062 9.62273 9.62278 Beta virt. eigenvalues -- 9.62463 9.62528 9.62530 9.62540 9.62587 Beta virt. eigenvalues -- 9.62975 9.63210 9.63222 9.63622 9.64366 Beta virt. eigenvalues -- 9.65081 9.65095 9.65111 9.65223 9.65256 Beta virt. eigenvalues -- 9.65298 9.65336 9.65550 9.65953 9.67621 Beta virt. eigenvalues -- 9.67735 9.67771 9.67874 9.68158 9.68245 Beta virt. eigenvalues -- 9.68390 9.68712 9.70821 9.71359 9.75847 Beta virt. eigenvalues -- 9.76244 9.76707 9.76990 9.77267 9.77525 Beta virt. eigenvalues -- 9.77601 9.78060 9.78628 9.78664 9.78735 Beta virt. eigenvalues -- 9.78968 9.79024 9.79325 9.79336 9.79589 Beta virt. eigenvalues -- 9.79964 9.80140 9.80350 9.80472 9.80683 Beta virt. eigenvalues -- 9.80828 9.80924 9.80985 9.81067 9.81163 Beta virt. eigenvalues -- 9.82129 9.86105 9.86912 9.89840 9.94880 Beta virt. eigenvalues -- 9.95671 9.98525 9.98530 9.98805 9.99934 Beta virt. eigenvalues -- 10.00021 10.00518 10.00622 10.01080 10.01208 Beta virt. eigenvalues -- 10.01241 10.01336 10.02143 10.02468 10.03063 Beta virt. eigenvalues -- 10.03825 10.05701 10.05773 10.06564 10.06790 Beta virt. eigenvalues -- 10.06986 10.07255 10.07451 10.08614 10.12208 Beta virt. eigenvalues -- 10.13297 10.13587 10.13924 10.14334 10.14356 Beta virt. eigenvalues -- 10.14474 10.14752 10.14813 10.14875 10.14932 Beta virt. eigenvalues -- 10.15357 10.17298 10.18414 10.18439 10.18573 Beta virt. eigenvalues -- 10.20268 10.21700 10.23968 10.24280 10.24370 Beta virt. eigenvalues -- 10.24780 10.25796 10.26252 10.26418 10.26711 Beta virt. eigenvalues -- 10.33803 10.33837 10.33875 10.34111 10.34354 Beta virt. eigenvalues -- 10.34695 10.35721 10.37403 10.40217 10.47693 Beta virt. eigenvalues -- 10.49757 10.49785 10.49795 10.51096 10.52642 Beta virt. eigenvalues -- 10.54461 10.54507 10.56276 10.61151 10.65921 Beta virt. eigenvalues -- 10.66211 11.11140 11.11186 11.11359 11.11765 Beta virt. eigenvalues -- 11.15202 11.17626 11.17702 11.17796 11.43932 Beta virt. eigenvalues -- 11.44121 11.44204 11.44359 11.44549 11.45427 Beta virt. eigenvalues -- 11.45768 11.45967 11.46070 11.69027 12.07324 Beta virt. eigenvalues -- 12.08155 12.08335 12.08413 12.08814 12.09023 Beta virt. eigenvalues -- 12.09283 12.09727 12.10973 12.12606 12.13383 Beta virt. eigenvalues -- 12.13438 12.13475 12.19223 12.19441 12.21873 Beta virt. eigenvalues -- 12.23181 12.25023 12.25591 12.27083 12.27178 Beta virt. eigenvalues -- 12.27227 12.27401 12.27570 12.27968 12.28829 Beta virt. eigenvalues -- 12.28888 12.29259 12.29597 12.32653 12.33570 Beta virt. eigenvalues -- 12.38098 12.38399 12.40292 12.43499 12.46928 Beta virt. eigenvalues -- 12.49539 12.50154 12.50516 12.51111 12.52203 Beta virt. eigenvalues -- 12.53609 12.54654 12.55537 12.57026 12.63569 Beta virt. eigenvalues -- 12.80021 12.84790 12.84910 12.85119 12.85294 Beta virt. eigenvalues -- 12.85609 12.93303 12.93611 12.93649 13.07236 Beta virt. eigenvalues -- 13.08785 13.18402 13.18709 13.18801 13.20315 Beta virt. eigenvalues -- 13.20357 13.20534 13.20674 13.20711 13.20776 Beta virt. eigenvalues -- 13.23375 13.23840 13.44620 13.47693 13.47750 Beta virt. eigenvalues -- 13.48336 14.44663 14.45323 14.45422 14.51286 Beta virt. eigenvalues -- 15.05335 15.16379 15.16642 15.16677 28.10826 Beta virt. eigenvalues -- 28.54222 28.60871 28.88150 28.88313 28.88391 Beta virt. eigenvalues -- 28.92283 28.96391 29.03695 29.18218 29.18550 Beta virt. eigenvalues -- 29.18703 29.24071 29.29377 29.29660 29.29716 Beta virt. eigenvalues -- 29.29825 29.29931 29.30151 29.30504 29.31967 Beta virt. eigenvalues -- 29.36534 48.42614 48.43356 48.43578 48.49086 Beta virt. eigenvalues -- 50.09314 50.21630 50.21866 50.21989 145.60320 Beta virt. eigenvalues -- 146.00674 146.09808 146.38601 146.38701 146.38861 Beta virt. eigenvalues -- 146.41377 146.43918 146.49243 146.71402 146.71890 Beta virt. eigenvalues -- 146.72097 146.75723 146.80153 146.81201 146.81488 Beta virt. eigenvalues -- 146.81549 146.81768 146.82050 146.82279 146.84172 Beta virt. eigenvalues -- 146.84707 251.53849 251.54515 251.54800 251.60937 Beta virt. eigenvalues -- 343.01625 343.24460 343.24858 343.25113 Condensed to atoms (all electrons): Atomic-Atomic Spin Densities. Mulliken charges and spin densities: 1 2 1 K 1.221057 -0.033586 2 O -0.667701 0.049152 3 O -0.644950 0.050590 4 K 1.246816 -0.036684 5 O -0.659649 0.042274 6 O -0.357671 0.100455 7 K 1.287058 -0.033327 8 K 1.317851 -0.031306 9 C -0.261329 -0.013061 10 C -1.106421 -0.001169 11 H 0.320818 0.000391 12 H 0.323707 0.000051 13 H 0.323478 0.000251 14 C -1.124492 -0.001953 15 H 0.327488 0.000113 16 H 0.339416 0.000290 17 H 0.327814 0.000698 18 C -1.116118 -0.001904 19 H 0.329203 0.000009 20 H 0.324751 0.000144 21 H 0.330329 0.000356 22 C -0.252540 -0.009739 23 C -0.651549 0.465110 24 H 0.324477 -0.022549 25 H 0.326073 -0.023195 26 H -0.052967 -0.048564 27 C -1.208779 -0.014139 28 H 0.373125 -0.003265 29 H 0.333525 0.000744 30 H 0.307575 0.005245 31 C -1.199778 -0.014288 32 H 0.333622 0.000752 33 H 0.367487 -0.003489 34 H 0.307600 0.004978 35 C -0.249089 -0.013902 36 C -1.121305 -0.001761 37 H 0.334352 0.000263 38 H 0.329777 0.000174 39 H 0.331658 0.000025 40 C -1.121688 -0.001864 41 H 0.326552 0.000655 42 H 0.338883 0.000197 43 H 0.327333 0.000127 44 C -1.107520 -0.001228 45 H 0.322434 0.000261 46 H 0.321443 0.000187 47 H 0.321498 0.000055 48 C -0.229538 -0.011870 49 C -1.113984 -0.001644 50 H 0.325506 0.000109 51 H 0.322286 0.000616 52 H 0.329217 0.000537 53 C -1.103896 -0.002050 54 H 0.320832 0.000271 55 H 0.327956 0.000169 56 H 0.312455 0.000330 57 C -1.116663 -0.001714 58 H 0.326188 0.000464 59 H 0.330150 0.000685 60 H 0.329403 0.000102 61 C -0.150931 0.518284 62 C -0.438767 0.010876 63 C -0.436834 0.010977 64 C -0.450012 0.047873 65 C -0.452586 0.047625 66 C -0.418662 -0.040511 67 H 0.395744 0.009058 68 H 0.480430 -0.005617 69 H 0.493328 -0.000952 70 H 0.481719 -0.005576 71 H 0.393006 0.009381 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 K 1.221057 -0.033586 2 O -0.667701 0.049152 3 O -0.644950 0.050590 4 K 1.246816 -0.036684 5 O -0.659649 0.042274 6 O -0.357671 0.100455 7 K 1.287058 -0.033327 8 K 1.317851 -0.031306 9 C -0.261329 -0.013061 10 C -0.138418 -0.000476 14 C -0.129773 -0.000852 18 C -0.131836 -0.001396 22 C -0.252540 -0.009739 23 C -0.053966 0.370803 27 C -0.194553 -0.011414 31 C -0.191069 -0.012047 35 C -0.249089 -0.013902 36 C -0.125518 -0.001299 40 C -0.128921 -0.000885 44 C -0.142145 -0.000725 48 C -0.229538 -0.011870 49 C -0.136976 -0.000382 53 C -0.142653 -0.001280 57 C -0.130921 -0.000463 61 C -0.150931 0.518284 62 C -0.045761 0.020257 63 C -0.041090 0.020036 64 C 0.031707 0.042297 65 C 0.027844 0.042009 66 C 0.074667 -0.041462 Electronic spatial extent (au): = 24252.7117 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1669 Y= 0.6480 Z= -0.2344 Tot= 0.7090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -222.8696 YY= -220.2484 ZZ= -215.9470 XY= -3.7189 XZ= -0.8792 YZ= 1.6382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1813 YY= -0.5601 ZZ= 3.7413 XY= -3.7189 XZ= -0.8792 YZ= 1.6382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1162.7998 YYY= 490.2369 ZZZ= -225.4704 XYY= 412.2137 XXY= 172.4729 XXZ= -117.2367 XZZ= 389.3663 YZZ= 157.0035 YYZ= -124.6553 XYZ= 14.3579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9504.0038 YYYY= -15862.4047 ZZZZ= -7594.0556 XXXY= -1198.9969 XXXZ= 794.5335 YYYX= -1448.6373 YYYZ= 2200.3700 ZZZX= 488.5449 ZZZY= 2215.8438 XXYY= -4712.0117 XXZZ= -2945.4883 YYZZ= -3866.1655 XXYZ= 848.9390 YYXZ= 282.0680 ZZXY= -306.1150 N-N= 4.406541863377D+03 E-N=-1.722473992345D+04 KE= 3.551925055012D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 K(39) -0.00155 -0.32464 -0.11584 -0.10829 2 O(17) -0.00097 0.58552 0.20893 0.19531 3 O(17) -0.00112 0.67900 0.24228 0.22649 4 K(39) 0.00097 0.20206 0.07210 0.06740 5 O(17) -0.00114 0.68934 0.24597 0.22994 6 O(17) 0.02444 -14.81597 -5.28671 -4.94208 7 K(39) 0.00333 0.69620 0.24842 0.23223 8 K(39) 0.00351 0.73293 0.26153 0.24448 9 C(13) -0.00012 -0.13297 -0.04745 -0.04435 10 C(13) 0.00002 0.02054 0.00733 0.00685 11 H(1) -0.00000 -0.00090 -0.00032 -0.00030 12 H(1) -0.00000 -0.01399 -0.00499 -0.00467 13 H(1) -0.00000 -0.00193 -0.00069 -0.00064 14 C(13) 0.00000 0.00041 0.00015 0.00014 15 H(1) -0.00000 -0.01512 -0.00539 -0.00504 16 H(1) 0.00001 0.03303 0.01179 0.01102 17 H(1) -0.00000 -0.00547 -0.00195 -0.00183 18 C(13) 0.00001 0.01225 0.00437 0.00409 19 H(1) 0.00000 0.00064 0.00023 0.00021 20 H(1) -0.00000 -0.00979 -0.00349 -0.00326 21 H(1) 0.00000 0.00003 0.00001 0.00001 22 C(13) -0.00861 -9.67557 -3.45248 -3.22742 23 C(13) 0.16848 189.40497 67.58440 63.17870 24 H(1) -0.00474 -21.16931 -7.55374 -7.06132 25 H(1) -0.00474 -21.17647 -7.55629 -7.06371 26 H(1) -0.03418 -152.77416 -54.51362 -50.95998 27 C(13) -0.00041 -0.46528 -0.16602 -0.15520 28 H(1) -0.00009 -0.40159 -0.14330 -0.13396 29 H(1) -0.00003 -0.13207 -0.04713 -0.04405 30 H(1) -0.00005 -0.23894 -0.08526 -0.07970 31 C(13) -0.00042 -0.47757 -0.17041 -0.15930 32 H(1) -0.00002 -0.09678 -0.03453 -0.03228 33 H(1) -0.00009 -0.41412 -0.14777 -0.13814 34 H(1) -0.00005 -0.24373 -0.08697 -0.08130 35 C(13) -0.00010 -0.11440 -0.04082 -0.03816 36 C(13) 0.00001 0.01410 0.00503 0.00470 37 H(1) 0.00000 0.00047 0.00017 0.00016 38 H(1) -0.00000 -0.00611 -0.00218 -0.00204 39 H(1) 0.00000 0.00105 0.00038 0.00035 40 C(13) -0.00000 -0.00068 -0.00024 -0.00023 41 H(1) -0.00000 -0.00516 -0.00184 -0.00172 42 H(1) 0.00001 0.02939 0.01049 0.00980 43 H(1) -0.00000 -0.01444 -0.00515 -0.00482 44 C(13) 0.00002 0.01734 0.00619 0.00578 45 H(1) -0.00000 -0.00090 -0.00032 -0.00030 46 H(1) -0.00000 -0.00174 -0.00062 -0.00058 47 H(1) -0.00000 -0.01409 -0.00503 -0.00470 48 C(13) -0.00011 -0.12524 -0.04469 -0.04177 49 C(13) 0.00001 0.00628 0.00224 0.00210 50 H(1) -0.00000 -0.01473 -0.00525 -0.00491 51 H(1) -0.00000 -0.00540 -0.00193 -0.00180 52 H(1) -0.00000 -0.00018 -0.00006 -0.00006 53 C(13) 0.00000 0.00283 0.00101 0.00094 54 H(1) -0.00000 -0.00087 -0.00031 -0.00029 55 H(1) -0.00000 -0.01484 -0.00529 -0.00495 56 H(1) -0.00000 -0.00082 -0.00029 -0.00027 57 C(13) 0.00001 0.00782 0.00279 0.00261 58 H(1) -0.00000 -0.00008 -0.00003 -0.00003 59 H(1) -0.00000 -0.00569 -0.00203 -0.00190 60 H(1) -0.00000 -0.01320 -0.00471 -0.00440 61 C(13) 0.40242 452.40135 161.42805 150.90485 62 C(13) 0.00218 2.45526 0.87610 0.81899 63 C(13) 0.00232 2.60949 0.93113 0.87043 64 C(13) 0.02972 33.41067 11.92176 11.14460 65 C(13) 0.02978 33.48012 11.94654 11.16777 66 C(13) -0.00607 -6.82691 -2.43601 -2.27721 67 H(1) 0.00710 31.73016 11.32211 10.58404 68 H(1) 0.00215 9.62036 3.43278 3.20901 69 H(1) 0.00071 3.15695 1.12648 1.05304 70 H(1) 0.00215 9.60710 3.42805 3.20458 71 H(1) 0.00709 31.67995 11.30419 10.56729 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004736 0.007757 -0.003021 2 Atom -0.001220 0.001635 -0.000415 3 Atom -0.000345 0.001262 -0.000918 4 Atom -0.000445 0.000654 -0.000209 5 Atom -0.001035 0.000705 0.000330 6 Atom 0.090357 0.029613 -0.119969 7 Atom -0.001819 -0.001733 0.003552 8 Atom -0.003413 0.004656 -0.001243 9 Atom -0.000314 0.000159 0.000155 10 Atom -0.000245 0.000074 0.000171 11 Atom -0.000217 0.000093 0.000124 12 Atom -0.000185 0.000011 0.000173 13 Atom -0.000222 0.000128 0.000094 14 Atom -0.000426 -0.000086 0.000512 15 Atom -0.000264 -0.000141 0.000404 16 Atom -0.000590 -0.000353 0.000942 17 Atom -0.000279 -0.000008 0.000287 18 Atom -0.000370 -0.000141 0.000511 19 Atom -0.000511 -0.000317 0.000827 20 Atom -0.000270 -0.000138 0.000408 21 Atom -0.000279 -0.000079 0.000358 22 Atom 0.009202 0.000720 -0.009922 23 Atom -0.283528 0.416392 -0.132864 24 Atom 0.004841 0.003831 -0.008673 25 Atom -0.029927 -0.004659 0.034586 26 Atom -0.104881 0.153354 -0.048473 27 Atom 0.006375 -0.002280 -0.004095 28 Atom 0.002953 -0.000867 -0.002086 29 Atom 0.007573 -0.003522 -0.004050 30 Atom 0.001538 -0.002293 0.000755 31 Atom 0.000109 0.001783 -0.001891 32 Atom 0.000216 0.000320 -0.000535 33 Atom 0.000785 0.000312 -0.001097 34 Atom -0.003272 0.002139 0.001133 35 Atom -0.000383 0.000779 -0.000396 36 Atom -0.000311 0.000644 -0.000334 37 Atom -0.000318 0.000594 -0.000275 38 Atom -0.000205 0.000419 -0.000214 39 Atom -0.000457 0.000805 -0.000348 40 Atom -0.000144 0.000612 -0.000468 41 Atom -0.000053 0.000461 -0.000409 42 Atom -0.000060 0.000739 -0.000679 43 Atom -0.000043 0.000351 -0.000309 44 Atom -0.000190 0.000429 -0.000240 45 Atom -0.000201 0.000415 -0.000214 46 Atom -0.000168 0.000377 -0.000210 47 Atom -0.000127 0.000314 -0.000186 48 Atom -0.000256 0.000372 -0.000117 49 Atom 0.000071 0.000126 -0.000197 50 Atom 0.000074 0.000078 -0.000153 51 Atom 0.000248 0.000047 -0.000295 52 Atom 0.000032 0.000089 -0.000121 53 Atom -0.000075 0.000225 -0.000150 54 Atom -0.000124 0.000290 -0.000165 55 Atom -0.000045 0.000165 -0.000120 56 Atom -0.000098 0.000212 -0.000113 57 Atom -0.000007 0.000305 -0.000298 58 Atom -0.000103 0.000376 -0.000273 59 Atom 0.000090 0.000281 -0.000371 60 Atom 0.000015 0.000181 -0.000196 61 Atom -0.282362 0.474435 -0.192073 62 Atom -0.057475 0.053996 0.003479 63 Atom -0.062644 -0.006828 0.069473 64 Atom -0.006614 0.023915 -0.017301 65 Atom -0.007202 0.018028 -0.010826 66 Atom -0.032506 0.018976 0.013530 67 Atom -0.007468 -0.006949 0.014417 68 Atom -0.003499 -0.002033 0.005532 69 Atom -0.001713 0.000946 0.000767 70 Atom -0.002797 0.004598 -0.001801 71 Atom -0.006710 0.001706 0.005003 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002030 -0.000803 -0.005188 2 Atom 0.000333 0.000629 -0.000845 3 Atom -0.000121 -0.000563 -0.001549 4 Atom 0.000045 -0.000004 -0.000515 5 Atom -0.000220 -0.000282 -0.000218 6 Atom 0.179772 -0.012191 -0.008197 7 Atom 0.001326 -0.003282 -0.002262 8 Atom 0.000206 -0.000287 0.003544 9 Atom -0.000034 -0.000074 -0.000679 10 Atom -0.000022 0.000031 -0.000362 11 Atom 0.000026 -0.000025 -0.000325 12 Atom -0.000024 0.000036 -0.000266 13 Atom -0.000071 0.000075 -0.000348 14 Atom -0.000154 0.000280 -0.000593 15 Atom -0.000094 0.000209 -0.000342 16 Atom -0.000190 0.000481 -0.000715 17 Atom -0.000255 0.000358 -0.000554 18 Atom 0.000077 -0.000109 -0.000450 19 Atom 0.000104 -0.000246 -0.000499 20 Atom 0.000028 -0.000058 -0.000288 21 Atom 0.000123 -0.000197 -0.000395 22 Atom 0.011736 0.001317 -0.001385 23 Atom -0.047600 0.022083 -0.328303 24 Atom -0.025122 -0.027319 0.003396 25 Atom 0.001837 0.019288 0.003500 26 Atom -0.036875 0.018707 -0.129768 27 Atom 0.002348 -0.004238 -0.002578 28 Atom 0.001366 -0.001268 -0.000795 29 Atom 0.000947 -0.004499 -0.001984 30 Atom 0.000418 -0.005207 -0.001157 31 Atom 0.005176 0.004981 0.002472 32 Atom 0.004484 0.006116 0.003121 33 Atom 0.002415 0.001901 0.000755 34 Atom 0.002118 0.002148 0.003880 35 Atom -0.000202 0.000131 -0.000097 36 Atom -0.000232 -0.000068 0.000224 37 Atom -0.000075 -0.000029 0.000200 38 Atom -0.000206 -0.000063 0.000184 39 Atom -0.000310 -0.000139 0.000468 40 Atom -0.000591 -0.000013 -0.000031 41 Atom -0.000574 0.000104 -0.000184 42 Atom -0.000936 -0.000123 0.000128 43 Atom -0.000419 -0.000038 0.000041 44 Atom -0.000182 0.000012 -0.000058 45 Atom -0.000095 0.000005 -0.000046 46 Atom -0.000194 0.000041 -0.000137 47 Atom -0.000168 0.000002 -0.000013 48 Atom 0.000200 -0.000124 -0.000180 49 Atom 0.000390 -0.000155 -0.000182 50 Atom 0.000266 -0.000103 -0.000108 51 Atom 0.000495 -0.000214 -0.000185 52 Atom 0.000322 -0.000210 -0.000238 53 Atom 0.000215 -0.000063 -0.000117 54 Atom 0.000178 -0.000036 -0.000102 55 Atom 0.000173 -0.000047 -0.000083 56 Atom 0.000185 -0.000083 -0.000173 57 Atom 0.000393 -0.000011 -0.000006 58 Atom 0.000329 0.000030 0.000044 59 Atom 0.000545 0.000062 0.000057 60 Atom 0.000278 0.000001 -0.000003 61 Atom -0.101235 0.083910 -0.420303 62 Atom -0.035147 -0.022666 0.029556 63 Atom -0.009477 -0.025327 -0.024921 64 Atom -0.003490 0.007101 -0.018645 65 Atom -0.000982 0.006968 -0.023973 66 Atom -0.012647 -0.009268 -0.006396 67 Atom -0.001160 -0.005758 0.002699 68 Atom 0.000223 -0.001248 -0.002911 69 Atom -0.000619 -0.000546 -0.000248 70 Atom -0.002673 -0.001156 0.002989 71 Atom -0.004829 -0.005422 0.010402 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.128 -0.046 -0.043 -0.2277 0.3947 0.8902 1 K(39) Bbb -0.0051 -0.126 -0.045 -0.042 0.9629 -0.0448 0.2661 Bcc 0.0102 0.253 0.090 0.085 0.1449 0.9177 -0.3698 Baa -0.0017 0.124 0.044 0.041 0.8173 -0.2158 -0.5342 2 O(17) Bbb -0.0002 0.016 0.006 0.005 0.5751 0.2508 0.7786 Bcc 0.0019 -0.140 -0.050 -0.047 0.0340 0.9437 -0.3291 Baa -0.0019 0.139 0.050 0.046 0.3339 0.4230 0.8424 3 O(17) Bbb -0.0002 0.011 0.004 0.004 0.9404 -0.2108 -0.2670 Bcc 0.0021 -0.150 -0.054 -0.050 0.0646 0.8813 -0.4681 Baa -0.0005 -0.012 -0.004 -0.004 0.6676 -0.3336 -0.6656 4 K(39) Bbb -0.0004 -0.011 -0.004 -0.004 0.7439 0.2609 0.6153 Bcc 0.0009 0.022 0.008 0.007 0.0316 0.9059 -0.4224 Baa -0.0011 0.082 0.029 0.027 0.9679 0.1409 0.2083 5 O(17) Bbb 0.0003 -0.023 -0.008 -0.008 -0.2464 0.3665 0.8972 Bcc 0.0008 -0.059 -0.021 -0.020 -0.0501 0.9197 -0.3894 Baa -0.1233 8.921 3.183 2.976 -0.5715 0.6448 -0.5076 6 O(17) Bbb -0.1196 8.655 3.088 2.887 -0.3014 0.4104 0.8607 Bcc 0.2429 -17.576 -6.271 -5.863 0.7632 0.6449 -0.0402 Baa -0.0034 -0.086 -0.031 -0.029 0.9054 -0.2467 0.3455 7 K(39) Bbb -0.0026 -0.064 -0.023 -0.021 0.0996 0.9146 0.3920 Bcc 0.0060 0.149 0.053 0.050 -0.4127 -0.3205 0.8526 Baa -0.0036 -0.089 -0.032 -0.030 0.8919 -0.1972 0.4069 8 K(39) Bbb -0.0027 -0.068 -0.024 -0.023 -0.4522 -0.3757 0.8090 Bcc 0.0063 0.157 0.056 0.053 0.0067 0.9055 0.4242 Baa -0.0005 -0.073 -0.026 -0.024 0.3134 0.6661 0.6768 9 C(13) Bbb -0.0003 -0.039 -0.014 -0.013 0.9493 -0.2380 -0.2053 Bcc 0.0008 0.112 0.040 0.037 -0.0243 -0.7068 0.7070 Baa -0.0002 -0.034 -0.012 -0.011 0.8634 -0.3491 -0.3643 10 C(13) Bbb -0.0002 -0.032 -0.011 -0.011 0.5019 0.6679 0.5496 Bcc 0.0005 0.066 0.023 0.022 0.0515 -0.6573 0.7519 Baa -0.0002 -0.118 -0.042 -0.039 0.8588 -0.4019 -0.3177 11 H(1) Bbb -0.0002 -0.115 -0.041 -0.038 0.5093 0.6032 0.6138 Bcc 0.0004 0.232 0.083 0.077 -0.0551 -0.6889 0.7227 Baa -0.0002 -0.101 -0.036 -0.034 0.8500 -0.3807 -0.3642 12 H(1) Bbb -0.0002 -0.098 -0.035 -0.033 0.5211 0.7094 0.4745 Bcc 0.0004 0.199 0.071 0.066 0.0777 -0.5931 0.8014 Baa -0.0002 -0.130 -0.046 -0.043 0.6892 -0.4212 -0.5896 13 H(1) Bbb -0.0002 -0.123 -0.044 -0.041 0.7096 0.5572 0.4313 Bcc 0.0005 0.253 0.090 0.084 -0.1469 0.7156 -0.6829 Baa -0.0005 -0.068 -0.024 -0.023 0.9354 -0.1248 -0.3307 14 C(13) Bbb -0.0004 -0.060 -0.021 -0.020 0.2718 0.8520 0.4474 Bcc 0.0010 0.128 0.046 0.043 0.2259 -0.5084 0.8309 Baa -0.0003 -0.173 -0.062 -0.058 0.9202 -0.1790 -0.3481 15 H(1) Bbb -0.0003 -0.162 -0.058 -0.054 0.3021 0.8902 0.3410 Bcc 0.0006 0.335 0.120 0.112 0.2488 -0.4190 0.8732 Baa -0.0007 -0.390 -0.139 -0.130 0.9156 -0.2003 -0.3486 16 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 0.3133 0.8988 0.3066 Bcc 0.0014 0.744 0.265 0.248 0.2520 -0.3900 0.8857 Baa -0.0005 -0.243 -0.087 -0.081 0.7763 -0.2652 -0.5719 17 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 0.5212 0.7803 0.3456 Bcc 0.0009 0.469 0.167 0.156 0.3546 -0.5663 0.7440 Baa -0.0004 -0.053 -0.019 -0.018 0.8226 -0.5426 -0.1698 18 C(13) Bbb -0.0004 -0.048 -0.017 -0.016 0.5565 0.7072 0.4362 Bcc 0.0008 0.101 0.036 0.034 -0.1166 -0.4533 0.8837 Baa -0.0006 -0.298 -0.106 -0.099 0.9656 -0.2467 0.0826 19 H(1) Bbb -0.0005 -0.268 -0.096 -0.089 0.1989 0.9048 0.3766 Bcc 0.0011 0.566 0.202 0.189 -0.1676 -0.3472 0.9227 Baa -0.0003 -0.147 -0.053 -0.049 0.9811 -0.1936 0.0022 20 H(1) Bbb -0.0003 -0.139 -0.050 -0.046 0.1764 0.8986 0.4017 Bcc 0.0005 0.286 0.102 0.096 -0.0797 -0.3937 0.9158 Baa -0.0003 -0.180 -0.064 -0.060 0.9499 -0.2958 0.1008 21 H(1) Bbb -0.0003 -0.166 -0.059 -0.055 0.1972 0.8177 0.5408 Bcc 0.0006 0.346 0.124 0.115 -0.2424 -0.4938 0.8351 Baa -0.0110 -1.471 -0.525 -0.491 -0.2836 0.3888 0.8766 22 C(13) Bbb -0.0065 -0.870 -0.310 -0.290 -0.4990 0.7208 -0.4811 Bcc 0.0174 2.341 0.835 0.781 0.8189 0.5739 0.0104 Baa -0.2868 -38.483 -13.732 -12.837 0.9629 0.1649 0.2136 23 C(13) Bbb -0.2862 -38.408 -13.705 -12.812 -0.2628 0.3938 0.8808 Bcc 0.5730 76.891 27.437 25.648 -0.0611 0.9043 -0.4225 Baa -0.0353 -18.831 -6.719 -6.281 0.6705 0.3749 0.6402 24 H(1) Bbb -0.0050 -2.650 -0.946 -0.884 0.1794 0.7554 -0.6302 Bcc 0.0403 21.481 7.665 7.165 0.7199 -0.5374 -0.4392 Baa -0.0353 -18.822 -6.716 -6.278 0.9639 -0.0276 -0.2647 25 H(1) Bbb -0.0050 -2.651 -0.946 -0.884 0.0038 0.9959 -0.0900 Bcc 0.0402 21.473 7.662 7.163 0.2661 0.0857 0.9601 Baa -0.1121 -59.824 -21.347 -19.955 -0.2819 0.3895 0.8768 26 H(1) Bbb -0.1099 -58.655 -20.929 -19.565 0.9512 0.2330 0.2023 Bcc 0.2221 118.479 42.276 39.520 -0.1255 0.8911 -0.4361 Baa -0.0064 -0.857 -0.306 -0.286 0.2124 0.4299 0.8776 27 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 -0.3900 0.8607 -0.3272 Bcc 0.0087 1.174 0.419 0.392 0.8960 0.2727 -0.3505 Baa -0.0025 -1.360 -0.485 -0.454 0.1323 0.3335 0.9334 28 H(1) Bbb -0.0012 -0.642 -0.229 -0.214 -0.3730 0.8892 -0.2649 Bcc 0.0038 2.002 0.714 0.668 0.9184 0.3131 -0.2420 Baa -0.0065 -3.452 -1.232 -1.152 0.2360 0.4892 0.8396 29 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.2642 0.8638 -0.4290 Bcc 0.0093 4.961 1.770 1.655 0.9351 0.1206 -0.3331 Baa -0.0042 -2.267 -0.809 -0.756 0.6279 0.2927 0.7212 30 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 -0.2882 0.9482 -0.1340 Bcc 0.0065 3.471 1.238 1.158 0.7230 0.1237 -0.6797 Baa -0.0063 -0.850 -0.303 -0.284 0.7109 -0.2536 -0.6560 31 C(13) Bbb -0.0024 -0.322 -0.115 -0.108 -0.3013 0.7330 -0.6099 Bcc 0.0087 1.172 0.418 0.391 0.6355 0.6312 0.4447 Baa -0.0064 -3.432 -1.225 -1.145 0.7286 -0.1780 -0.6614 32 H(1) Bbb -0.0028 -1.505 -0.537 -0.502 -0.2427 0.8359 -0.4923 Bcc 0.0093 4.937 1.762 1.647 0.6405 0.5192 0.5658 Baa -0.0025 -1.355 -0.484 -0.452 -0.6504 0.3761 0.6599 33 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 -0.2470 0.7169 -0.6520 Bcc 0.0037 1.999 0.713 0.667 0.7183 0.5871 0.3734 Baa -0.0042 -2.253 -0.804 -0.751 0.9504 -0.1503 -0.2723 34 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.0985 -0.6849 0.7219 Bcc 0.0065 3.456 1.233 1.153 0.2950 0.7129 0.6361 Baa -0.0005 -0.070 -0.025 -0.023 0.7234 0.0609 -0.6877 35 C(13) Bbb -0.0003 -0.040 -0.014 -0.013 0.6680 0.1897 0.7195 Bcc 0.0008 0.111 0.039 0.037 -0.1742 0.9800 -0.0966 Baa -0.0004 -0.053 -0.019 -0.018 0.5123 -0.0705 0.8559 36 C(13) Bbb -0.0004 -0.048 -0.017 -0.016 0.8296 0.2982 -0.4720 Bcc 0.0007 0.100 0.036 0.033 -0.2219 0.9519 0.2113 Baa -0.0003 -0.179 -0.064 -0.060 0.7795 -0.0710 0.6224 37 H(1) Bbb -0.0003 -0.165 -0.059 -0.055 -0.6209 -0.2187 0.7528 Bcc 0.0006 0.344 0.123 0.115 -0.0827 0.9732 0.2146 Baa -0.0003 -0.146 -0.052 -0.049 0.7825 0.0681 0.6190 38 H(1) Bbb -0.0003 -0.138 -0.049 -0.046 -0.5560 -0.3711 0.7437 Bcc 0.0005 0.284 0.101 0.095 -0.2803 0.9261 0.2525 Baa -0.0006 -0.294 -0.105 -0.098 0.8004 -0.0238 0.5990 39 H(1) Bbb -0.0005 -0.265 -0.094 -0.088 -0.5579 -0.3954 0.7297 Bcc 0.0010 0.559 0.199 0.186 -0.2195 0.9182 0.3298 Baa -0.0005 -0.066 -0.024 -0.022 0.6062 0.3437 0.7172 40 C(13) Bbb -0.0004 -0.059 -0.021 -0.020 -0.6343 -0.3351 0.6967 Bcc 0.0009 0.126 0.045 0.042 -0.4798 0.8772 -0.0149 Baa -0.0004 -0.240 -0.086 -0.080 0.3024 0.3680 0.8793 41 H(1) Bbb -0.0004 -0.223 -0.080 -0.074 0.7889 0.4212 -0.4475 Bcc 0.0009 0.463 0.165 0.154 -0.5350 0.8290 -0.1630 Baa -0.0007 -0.384 -0.137 -0.128 0.5538 0.2869 0.7817 42 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 0.6250 0.4771 -0.6179 Bcc 0.0014 0.732 0.261 0.244 -0.5502 0.8307 0.0849 Baa -0.0003 -0.171 -0.061 -0.057 0.5650 0.3054 0.7665 43 H(1) Bbb -0.0003 -0.160 -0.057 -0.053 -0.6277 -0.4438 0.6395 Bcc 0.0006 0.331 0.118 0.110 -0.5355 0.8425 0.0591 Baa -0.0002 -0.033 -0.012 -0.011 0.4487 0.1963 0.8719 44 C(13) Bbb -0.0002 -0.032 -0.011 -0.011 0.8545 0.1913 -0.4829 Bcc 0.0005 0.065 0.023 0.022 -0.2616 0.9617 -0.0819 Baa -0.0002 -0.117 -0.042 -0.039 0.4640 0.1337 0.8757 45 H(1) Bbb -0.0002 -0.114 -0.041 -0.038 0.8732 0.0969 -0.4775 Bcc 0.0004 0.231 0.082 0.077 -0.1487 0.9863 -0.0718 Baa -0.0002 -0.128 -0.046 -0.043 0.1819 0.2666 0.9465 46 H(1) Bbb -0.0002 -0.122 -0.044 -0.041 0.9372 0.2443 -0.2490 Bcc 0.0005 0.251 0.089 0.084 -0.2976 0.9323 -0.2054 Baa -0.0002 -0.100 -0.036 -0.033 0.4189 0.1626 0.8934 47 H(1) Bbb -0.0002 -0.098 -0.035 -0.033 0.8501 0.2757 -0.4488 Bcc 0.0004 0.198 0.071 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-0.0072 -3.823 -1.364 -1.275 -0.0736 0.7416 -0.6667 Bcc 0.0162 8.637 3.082 2.881 -0.3022 0.6205 0.7236 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Sep 9 00:22:40 2025, MaxMem= 12079595520 cpu: 123.8 elap: 6.2 (Enter /opt/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-TWEEDLEDEE\SP\UM062X\GenECP\C22H41K4O4(2)\DJN\09-Sep-2025\0\\ #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s olvent=benzene) sp temperature=403.15 guess=read geom=checkpoint empir icaldispersion=gd3\\sp qz\\0,2\K,0,-3.6303759719,-0.6452869873,-0.1777 155558\O,0,-3.2729267841,1.6365277843,0.967425331\O,0,-2.2647467873,0. 150162905,-2.2177106227\K,0,-1.9129275568,2.4370267098,-1.0722756108\O ,0,0.2533056866,1.5554807107,0.0179178849\O,0,-1.4608217032,-1.5361558 535,0.917182569\K,0,-0.098333866,-0.7237305856,-1.1297596575\K,0,-1.10 70501553,0.7529080123,2.0582620695\C,0,-2.6303124625,-0.0366104165,-3. 5366121565\C,0,-2.8033725106,1.3199164899,-4.2486821066\H,0,-1.8608957 543,1.876798222,-4.2121284756\H,0,-3.0951042758,1.2130186887,-5.298351 6928\H,0,-3.5748882588,1.9067867552,-3.7386023572\C,0,-3.9639561005,-0 .8049964629,-3.6257010686\H,0,-4.2866919958,-0.975251466,-4.6577431566 \H,0,-3.8595325112,-1.7792042946,-3.1360026602\H,0,-4.7489617476,-0.23 91875598,-3.1123773921\C,0,-1.5535367649,-0.8448029115,-4.287821831\H, 0,-1.426063485,-1.821267648,-3.8082045205\H,0,-1.8063514239,-1.0124471 497,-5.3396216602\H,0,-0.5987260451,-0.3095945668,-4.2477489503\C,0,-1 .310335753,-2.7698291781,1.5217840874\C,0,-2.6334301047,-3.5385002668, 1.4358662045\H,0,-3.4433240224,-3.0535624013,1.9894010696\H,0,-2.92986 80095,-3.7583769495,0.4056454874\H,0,-2.5048574471,-4.6649494663,1.978 8952918\C,0,-0.2173637009,-3.5967358284,0.8191779119\H,0,0.7356311122, -3.0591331615,0.8670038488\H,0,-0.0786868545,-4.5815571329,1.276347856 1\H,0,-0.4850732704,-3.7408272233,-0.2333370649\C,0,-0.9305185511,-2.6 126590781,3.0059758926\H,0,-0.8120348703,-3.576163016,3.5118171893\H,0 ,0.0144541855,-2.0648751252,3.0863217717\H,0,-1.7088496499,-2.04391418 93,3.5262862323\C,0,-4.2434566561,2.3543312849,1.6387791137\C,0,-3.839 6139905,2.5664893978,3.1117439093\H,0,-2.8886837737,3.1083334648,3.157 4318297\H,0,-4.583838844,3.1367689701,3.6766557705\H,0,-3.7120687777,1 .5951579332,3.6020652175\C,0,-5.5901564458,1.6042111862,1.6093942319\H ,0,-5.9060910878,1.4561297247,0.5711686444\H,0,-5.4738340702,0.6226241 398,2.0814985687\H,0,-6.386065585,2.142302837,2.1340835271\C,0,-4.4423 646777,3.7369419713,0.9866742405\H,0,-3.4989522495,4.2928669418,1.0113 050524\H,0,-4.7440356038,3.6099348715,-0.0585044192\H,0,-5.2056042343, 4.3376378982,1.4916534175\C,0,1.4481632447,2.2440542229,0.0951617938\C ,0,2.5659424064,1.4736475764,-0.6353962394\H,0,3.5300176708,1.99096439 47,-0.5996789811\H,0,2.6918508269,0.4866567836,-0.1774500284\H,0,2.290 3171076,1.3372251486,-1.6866086949\C,0,1.3141385685,3.6363551376,-0.55 33381456\H,0,0.5313369204,4.205762676,-0.040749603\H,0,2.2419273855,4. 2155654269,-0.5082975669\H,0,1.0319968851,3.5260863609,-1.6059339254\C ,0,1.8706388837,2.4330626231,1.5659851607\H,0,1.0986584541,2.996917082 2,2.1009819582\H,0,1.9822528569,1.4539964801,2.0443859396\H,0,2.817697 411,2.9722942582,1.6688121386\C,0,-2.3237534654,-5.9523859706,2.606703 9313\C,0,-1.8967923861,-7.0153021524,1.8306874581\C,0,-2.5813371358,-6 .0760484278,3.9604616058\C,0,-1.719744227,-8.2588090315,2.4410057619\C ,0,-2.4017520078,-7.3230507166,4.5629589116\C,0,-1.9722036038,-8.40905 24999,3.8030497684\H,0,-2.9138202116,-5.2243582756,4.5457780611\H,0,-2 .5961968551,-7.4458260737,5.6227994602\H,0,-1.8333683007,-9.375211409, 4.2738119427\H,0,-1.3848694561,-9.1074633117,1.8546778132\H,0,-1.70007 50862,-6.8890819429,0.7705296976\\Version=ES64L-G16RevC.01\HF=-3563.90 46199\S2=0.762591\S2-1=0.\S2A=0.750114\RMSD=3.946e-09\Dipole=0.0656611 ,0.2549463,-0.0922389\Quadrupole=-2.3651881,-0.4164029,2.781591,-2.764 9465,-0.6536847,1.2179291\PG=C01 [X(C22H41K4O4)]\\@ The archive entry for this job was punched. THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 12 days 0 hours 12 minutes 11.4 seconds. Elapsed time: 0 days 12 hours 5 minutes 28.6 seconds. File lengths (MBytes): RWF= 9758 Int= 0 D2E= 0 Chk= 819 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 9 00:22:42 2025.