Entering Gaussian System, Link 0=g09 Input=p2-011i-HSEH1PBE.com Output=p2-011i-HSEH1PBE.log Initial command: /home/tcc/bin/g09/l1.exe /home/tcc/tests/sf/Gau-63462.inp -scrdir=/home/tcc/tests/sf/ Entering Link 1 = /home/tcc/bin/g09/l1.exe PID= 63464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision A.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 23-Nov-2015 ****************************************** %chk=p2-011i-HSEH1PBE %mem=24GB %NProcShared=30 Will use up to 30 processors via shared memory. -------------------------------------- # HF/4-31G** opt HSEH1PBE Geom=Connect -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=2,16=1,25=1,30=1,71=1,74=-51/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=2,16=1,25=1,30=1,71=1,74=-51/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- dimero pentaceno 011 HSEH1PBE|4-31G** ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 R2 C 1 R3 2 A3 C 1 R4 2 A4 3 D4 0 C 3 R5 1 A5 2 D5 0 C 3 R6 1 A6 5 D6 0 C 4 R7 1 A7 2 D7 0 C 4 R8 1 A8 7 D8 0 C 5 R9 3 A9 1 D9 0 C 5 R10 3 A10 9 D10 0 C 8 R11 4 A11 1 D11 0 C 7 R12 4 A12 1 D12 0 H 7 R13 4 A13 12 D13 0 C 6 R14 3 A14 1 D14 0 H 6 R15 3 A15 14 D15 0 H 9 R16 5 A16 3 D16 0 C 11 R17 8 A17 4 D17 0 H 11 R18 8 A18 17 D18 0 C 12 R19 7 A19 4 D19 0 C 10 R20 5 A20 3 D20 0 C 14 R21 6 A21 3 D21 0 H 10 R22 5 A22 20 D22 0 C 17 R23 11 A23 8 D23 0 C 20 R24 10 A24 5 D24 0 C 21 R25 14 A25 6 D25 0 C 19 R26 12 A26 7 D26 0 H 19 R27 12 A27 26 D27 0 H 21 R28 14 A28 25 D28 0 C 24 R29 20 A29 10 D29 0 C 23 R30 17 A30 11 D30 0 H 23 R31 17 A31 30 D31 0 H 24 R32 20 A32 29 D32 0 H 25 R33 21 A33 14 D33 0 H 26 R34 19 A34 12 D34 0 H 29 R35 24 A35 20 D35 0 H 30 R36 23 A36 17 D36 0 C 10 R37 5 A37 20 D37 0 H 37 R38 10 A38 5 D38 0 C 37 R39 10 A39 38 D39 0 C 37 R40 10 A40 38 D40 0 C 39 R41 37 A41 10 D41 0 C 39 R42 37 A42 41 D42 0 C 40 R43 37 A43 10 D43 0 C 40 R44 37 A44 43 D44 0 C 41 R45 39 A45 37 D45 0 C 41 R46 39 A46 45 D46 0 C 44 R47 40 A47 37 D47 0 C 43 R48 40 A48 37 D48 0 H 43 R49 40 A49 48 D49 0 C 42 R50 39 A50 37 D50 0 H 42 R51 39 A51 50 D51 0 H 45 R52 41 A52 39 D52 0 C 47 R53 44 A53 40 D53 0 H 47 R54 44 A54 53 D54 0 C 48 R55 43 A55 40 D55 0 C 46 R56 41 A56 39 D56 0 C 50 R57 42 A57 39 D57 0 H 46 R58 41 A58 56 D58 0 C 53 R59 47 A59 44 D59 0 C 56 R60 46 A60 41 D60 0 C 57 R61 50 A61 42 D61 0 C 55 R62 48 A62 43 D62 0 H 55 R63 48 A63 62 D63 0 H 57 R64 50 A64 61 D64 0 C 60 R65 56 A65 46 D65 0 C 59 R66 53 A66 47 D66 0 H 59 R67 53 A67 66 D67 0 H 60 R68 56 A68 65 D68 0 H 61 R69 57 A69 50 D69 0 H 62 R70 55 A70 48 D70 0 H 65 R71 60 A71 56 D71 0 H 66 R72 59 A72 53 D72 0 Variables: R2 1.07578 R3 1.38907 R4 1.38902 R5 1.43323 R6 1.4185 R7 1.41852 R8 1.43325 R9 1.38867 R10 1.41811 R11 1.41821 R12 1.36196 R13 1.07584 R14 1.36197 R15 1.07583 R16 1.07627 R17 1.36147 R18 1.07634 R19 1.44759 R20 1.3615 R21 1.44767 R22 1.07634 R23 1.44731 R24 1.44722 R25 1.33617 R26 1.33663 R27 1.07528 R28 1.07539 R29 1.33597 R30 1.33603 R31 1.07582 R32 1.07581 R33 1.07533 R34 1.07527 R35 1.0753 R36 1.07531 R37 9.36301 R38 1.07627 R39 1.38866 R40 1.38861 R41 1.43323 R42 1.41812 R43 1.4182 R44 1.43325 R45 1.38907 R46 1.41851 R47 1.41852 R48 1.36147 R49 1.07634 R50 1.36149 R51 1.07634 R52 1.07578 R53 1.36196 R54 1.07584 R55 1.44731 R56 1.36196 R57 1.44723 R58 1.07582 R59 1.44758 R60 1.44767 R61 1.33597 R62 1.33604 R63 1.07582 R64 1.07581 R65 1.33616 R66 1.33663 R67 1.07528 R68 1.07539 R69 1.0753 R70 1.07531 R71 1.07533 R72 1.07527 A3 119.24174 A4 119.22431 A5 119.23466 A6 122.04902 A7 122.04586 A8 119.24332 A9 119.18826 A10 118.61536 A11 118.62186 A12 121.62598 A13 118.60898 A14 121.63119 A15 118.58256 A16 119.18886 A17 121.70869 A18 118.5789 A19 122.115 A20 121.7103 A21 122.13312 A22 118.58192 A23 122.23797 A24 122.22482 A25 121.03557 A26 121.04208 A27 118.16761 A28 118.0727 A29 121.10288 A30 121.11521 A31 118.13627 A32 118.14245 A33 120.41522 A34 120.32028 A35 120.38993 A36 120.38586 A37 40.51475 A38 150.19347 A39 85.39011 A40 39.9967 A41 119.1879 A42 122.19674 A43 122.19627 A44 119.1814 A45 119.23517 A46 118.71579 A47 118.71106 A48 121.70852 A49 118.57913 A50 121.71039 A51 118.58152 A52 119.24231 A53 121.62519 A54 118.61057 A55 122.23728 A56 121.63162 A57 122.22562 A58 118.5824 A59 122.11556 A60 122.13227 A61 121.10287 A62 121.11525 A63 118.13604 A64 118.14256 A65 121.03532 A66 121.04261 A67 118.16843 A68 118.07185 A69 120.38976 A70 120.38611 A71 120.41576 A72 120.31982 D4 179.76809 D5 179.92335 D6 -179.98573 D7 0.16576 D8 -179.98119 D9 -0.14236 D10 -179.96566 D11 179.87112 D12 -179.82177 D13 179.77726 D14 179.96411 D15 -179.73758 D16 -179.96837 D17 -0.00161 D18 -179.98162 D19 179.9259 D20 0.10701 D21 -179.88299 D22 -179.97783 D23 -179.90816 D24 -179.96005 D25 -179.85527 D26 -179.86819 D27 179.79342 D28 -179.58257 D29 -179.94341 D30 179.95254 D31 179.9837 D32 -179.96321 D33 179.98294 D34 -179.91667 D35 -179.95955 D36 179.9744 D37 27.84106 D38 -124.03957 D39 147.519 D40 -56.3566 D41 17.77513 D42 -179.96321 D43 151.57578 D44 -179.94423 D45 0.13708 D46 -179.98212 D47 -179.94524 D48 -179.94773 D49 179.98394 D50 179.8538 D51 179.97893 D52 -179.9214 D53 -0.14958 D54 -179.77745 D55 179.91288 D56 0.02886 D57 179.96227 D58 179.73636 D59 -179.93942 D60 179.87434 D61 179.94109 D62 -179.9572 D63 -179.98287 D64 179.96428 D65 179.85478 D66 179.86797 D67 -179.79925 D68 179.57953 D69 179.9604 D70 -179.97402 D71 -179.98461 D72 179.9132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3891 estimate D2E/DX2 ! ! R3 R(1,4) 1.389 estimate D2E/DX2 ! ! R4 R(1,45) 4.0157 estimate D2E/DX2 ! ! R5 R(1,47) 4.0191 estimate D2E/DX2 ! ! R6 R(1,52) 3.4348 estimate D2E/DX2 ! ! R7 R(1,54) 3.4405 estimate D2E/DX2 ! ! R8 R(2,44) 3.5723 estimate D2E/DX2 ! ! R9 R(2,45) 3.4347 estimate D2E/DX2 ! ! R10 R(2,47) 3.4398 estimate D2E/DX2 ! ! R11 R(3,5) 1.4332 estimate D2E/DX2 ! ! R12 R(3,6) 1.4185 estimate D2E/DX2 ! ! R13 R(3,54) 3.5705 estimate D2E/DX2 ! ! R14 R(4,7) 1.4185 estimate D2E/DX2 ! ! R15 R(4,8) 1.4333 estimate D2E/DX2 ! ! R16 R(4,52) 3.5725 estimate D2E/DX2 ! ! R17 R(5,9) 1.3887 estimate D2E/DX2 ! ! R18 R(5,10) 1.4181 estimate D2E/DX2 ! ! R19 R(6,14) 1.362 estimate D2E/DX2 ! ! R20 R(6,15) 1.0758 estimate D2E/DX2 ! ! R21 R(6,47) 4.0077 estimate D2E/DX2 ! ! R22 R(6,54) 3.4297 estimate D2E/DX2 ! ! R23 R(6,59) 4.0039 estimate D2E/DX2 ! ! R24 R(6,67) 3.429 estimate D2E/DX2 ! ! R25 R(7,12) 1.362 estimate D2E/DX2 ! ! R26 R(7,13) 1.0758 estimate D2E/DX2 ! ! R27 R(7,45) 4.0193 estimate D2E/DX2 ! ! R28 R(7,46) 4.0081 estimate D2E/DX2 ! ! R29 R(7,52) 3.4401 estimate D2E/DX2 ! ! R30 R(7,58) 3.4249 estimate D2E/DX2 ! ! R31 R(8,9) 1.3886 estimate D2E/DX2 ! ! R32 R(8,11) 1.4182 estimate D2E/DX2 ! ! R33 R(9,16) 1.0763 estimate D2E/DX2 ! ! R34 R(10,20) 1.3615 estimate D2E/DX2 ! ! R35 R(10,22) 1.0763 estimate D2E/DX2 ! ! R36 R(11,17) 1.3615 estimate D2E/DX2 ! ! R37 R(11,18) 1.0763 estimate D2E/DX2 ! ! R38 R(12,17) 1.4461 estimate D2E/DX2 ! ! R39 R(12,19) 1.4476 estimate D2E/DX2 ! ! R40 R(12,58) 3.5571 estimate D2E/DX2 ! ! R41 R(13,41) 3.571 estimate D2E/DX2 ! ! R42 R(13,45) 3.4409 estimate D2E/DX2 ! ! R43 R(13,46) 3.4303 estimate D2E/DX2 ! ! R44 R(14,20) 1.4461 estimate D2E/DX2 ! ! R45 R(14,21) 1.4477 estimate D2E/DX2 ! ! R46 R(14,67) 3.5526 estimate D2E/DX2 ! ! R47 R(15,47) 3.4243 estimate D2E/DX2 ! ! R48 R(15,53) 3.5566 estimate D2E/DX2 ! ! R49 R(15,59) 3.4251 estimate D2E/DX2 ! ! R50 R(17,23) 1.4473 estimate D2E/DX2 ! ! R51 R(19,26) 1.3366 estimate D2E/DX2 ! ! R52 R(19,27) 1.0753 estimate D2E/DX2 ! ! R53 R(19,46) 4.004 estimate D2E/DX2 ! ! R54 R(19,58) 3.4254 estimate D2E/DX2 ! ! R55 R(19,60) 3.9847 estimate D2E/DX2 ! ! R56 R(19,68) 3.3986 estimate D2E/DX2 ! ! R57 R(20,24) 1.4472 estimate D2E/DX2 ! ! R58 R(21,25) 1.3362 estimate D2E/DX2 ! ! R59 R(21,28) 1.0754 estimate D2E/DX2 ! ! R60 R(21,59) 3.9847 estimate D2E/DX2 ! ! R61 R(21,67) 3.4108 estimate D2E/DX2 ! ! R62 R(21,72) 3.9951 estimate D2E/DX2 ! ! R63 R(23,30) 1.336 estimate D2E/DX2 ! ! R64 R(23,31) 1.0758 estimate D2E/DX2 ! ! R65 R(24,29) 1.336 estimate D2E/DX2 ! ! R66 R(24,32) 1.0758 estimate D2E/DX2 ! ! R67 R(25,29) 1.445 estimate D2E/DX2 ! ! R68 R(25,33) 1.0753 estimate D2E/DX2 ! ! R69 R(26,30) 1.4451 estimate D2E/DX2 ! ! R70 R(26,34) 1.0753 estimate D2E/DX2 ! ! R71 R(26,68) 3.5316 estimate D2E/DX2 ! ! R72 R(27,46) 3.429 estimate D2E/DX2 ! ! R73 R(27,56) 3.5525 estimate D2E/DX2 ! ! R74 R(27,60) 3.4106 estimate D2E/DX2 ! ! R75 R(28,59) 3.3986 estimate D2E/DX2 ! ! R76 R(28,66) 3.5317 estimate D2E/DX2 ! ! R77 R(29,35) 1.0753 estimate D2E/DX2 ! ! R78 R(30,36) 1.0753 estimate D2E/DX2 ! ! R79 R(34,60) 3.9948 estimate D2E/DX2 ! ! R80 R(37,38) 1.0763 estimate D2E/DX2 ! ! R81 R(37,39) 1.3887 estimate D2E/DX2 ! ! R82 R(37,40) 1.3886 estimate D2E/DX2 ! ! R83 R(39,41) 1.4332 estimate D2E/DX2 ! ! R84 R(39,42) 1.4181 estimate D2E/DX2 ! ! R85 R(40,43) 1.4182 estimate D2E/DX2 ! ! R86 R(40,44) 1.4333 estimate D2E/DX2 ! ! R87 R(41,45) 1.3891 estimate D2E/DX2 ! ! R88 R(41,46) 1.4185 estimate D2E/DX2 ! ! R89 R(42,50) 1.3615 estimate D2E/DX2 ! ! R90 R(42,51) 1.0763 estimate D2E/DX2 ! ! R91 R(43,48) 1.3615 estimate D2E/DX2 ! ! R92 R(43,49) 1.0763 estimate D2E/DX2 ! ! R93 R(44,45) 1.389 estimate D2E/DX2 ! ! R94 R(44,47) 1.4185 estimate D2E/DX2 ! ! R95 R(45,52) 1.0758 estimate D2E/DX2 ! ! R96 R(46,56) 1.362 estimate D2E/DX2 ! ! R97 R(46,58) 1.0758 estimate D2E/DX2 ! ! R98 R(47,53) 1.362 estimate D2E/DX2 ! ! R99 R(47,54) 1.0758 estimate D2E/DX2 ! ! R100 R(48,53) 1.4461 estimate D2E/DX2 ! ! R101 R(48,55) 1.4473 estimate D2E/DX2 ! ! R102 R(50,56) 1.4461 estimate D2E/DX2 ! ! R103 R(50,57) 1.4472 estimate D2E/DX2 ! ! R104 R(53,59) 1.4476 estimate D2E/DX2 ! ! R105 R(55,62) 1.336 estimate D2E/DX2 ! ! R106 R(55,63) 1.0758 estimate D2E/DX2 ! ! R107 R(56,60) 1.4477 estimate D2E/DX2 ! ! R108 R(57,61) 1.336 estimate D2E/DX2 ! ! R109 R(57,64) 1.0758 estimate D2E/DX2 ! ! R110 R(59,66) 1.3366 estimate D2E/DX2 ! ! R111 R(59,67) 1.0753 estimate D2E/DX2 ! ! R112 R(60,65) 1.3362 estimate D2E/DX2 ! ! R113 R(60,68) 1.0754 estimate D2E/DX2 ! ! R114 R(61,65) 1.445 estimate D2E/DX2 ! ! R115 R(61,69) 1.0753 estimate D2E/DX2 ! ! R116 R(62,66) 1.4451 estimate D2E/DX2 ! ! R117 R(62,70) 1.0753 estimate D2E/DX2 ! ! R118 R(65,71) 1.0753 estimate D2E/DX2 ! ! R119 R(66,72) 1.0753 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.2417 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.2243 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.5335 estimate D2E/DX2 ! ! A4 A(1,3,5) 119.2347 estimate D2E/DX2 ! ! A5 A(1,3,6) 122.049 estimate D2E/DX2 ! ! A6 A(5,3,6) 118.7163 estimate D2E/DX2 ! ! A7 A(1,4,7) 122.0459 estimate D2E/DX2 ! ! A8 A(1,4,8) 119.2433 estimate D2E/DX2 ! ! A9 A(7,4,8) 118.7108 estimate D2E/DX2 ! ! A10 A(3,5,9) 119.1883 estimate D2E/DX2 ! ! A11 A(3,5,10) 118.6154 estimate D2E/DX2 ! ! A12 A(9,5,10) 122.1964 estimate D2E/DX2 ! ! A13 A(3,6,14) 121.6312 estimate D2E/DX2 ! ! A14 A(3,6,15) 118.5826 estimate D2E/DX2 ! ! A15 A(14,6,15) 119.7857 estimate D2E/DX2 ! ! A16 A(4,7,12) 121.626 estimate D2E/DX2 ! ! A17 A(4,7,13) 118.609 estimate D2E/DX2 ! ! A18 A(12,7,13) 119.7647 estimate D2E/DX2 ! ! A19 A(4,8,9) 119.181 estimate D2E/DX2 ! ! A20 A(4,8,11) 118.6219 estimate D2E/DX2 ! ! A21 A(9,8,11) 122.1971 estimate D2E/DX2 ! ! A22 A(5,9,8) 121.619 estimate D2E/DX2 ! ! A23 A(5,9,16) 119.1889 estimate D2E/DX2 ! ! A24 A(8,9,16) 119.1921 estimate D2E/DX2 ! ! A25 A(5,10,20) 121.7103 estimate D2E/DX2 ! ! A26 A(5,10,22) 118.5819 estimate D2E/DX2 ! ! A27 A(20,10,22) 119.7078 estimate D2E/DX2 ! ! A28 A(8,11,17) 121.7087 estimate D2E/DX2 ! ! A29 A(8,11,18) 118.5789 estimate D2E/DX2 ! ! A30 A(17,11,18) 119.7124 estimate D2E/DX2 ! ! A31 A(7,12,17) 119.6741 estimate D2E/DX2 ! ! A32 A(7,12,19) 122.115 estimate D2E/DX2 ! ! A33 A(17,12,19) 118.2109 estimate D2E/DX2 ! ! A34 A(6,14,20) 119.6598 estimate D2E/DX2 ! ! A35 A(6,14,21) 122.1331 estimate D2E/DX2 ! ! A36 A(20,14,21) 118.207 estimate D2E/DX2 ! ! A37 A(11,17,12) 119.6584 estimate D2E/DX2 ! ! A38 A(11,17,23) 122.238 estimate D2E/DX2 ! ! A39 A(12,17,23) 118.1036 estimate D2E/DX2 ! ! A40 A(12,19,26) 121.0421 estimate D2E/DX2 ! ! A41 A(12,19,27) 118.1676 estimate D2E/DX2 ! ! A42 A(26,19,27) 120.79 estimate D2E/DX2 ! ! A43 A(10,20,14) 119.6666 estimate D2E/DX2 ! ! A44 A(10,20,24) 122.2248 estimate D2E/DX2 ! ! A45 A(14,20,24) 118.1085 estimate D2E/DX2 ! ! A46 A(14,21,25) 121.0356 estimate D2E/DX2 ! ! A47 A(14,21,28) 118.0727 estimate D2E/DX2 ! ! A48 A(25,21,28) 120.8904 estimate D2E/DX2 ! ! A49 A(17,23,30) 121.1152 estimate D2E/DX2 ! ! A50 A(17,23,31) 118.1363 estimate D2E/DX2 ! ! A51 A(30,23,31) 120.7485 estimate D2E/DX2 ! ! A52 A(20,24,29) 121.1029 estimate D2E/DX2 ! ! A53 A(20,24,32) 118.1425 estimate D2E/DX2 ! ! A54 A(29,24,32) 120.7547 estimate D2E/DX2 ! ! A55 A(21,25,29) 120.767 estimate D2E/DX2 ! ! A56 A(21,25,33) 120.4152 estimate D2E/DX2 ! ! A57 A(29,25,33) 118.8178 estimate D2E/DX2 ! ! A58 A(19,26,30) 120.7518 estimate D2E/DX2 ! ! A59 A(19,26,34) 120.3203 estimate D2E/DX2 ! ! A60 A(30,26,34) 118.9276 estimate D2E/DX2 ! ! A61 A(24,29,25) 120.7789 estimate D2E/DX2 ! ! A62 A(24,29,35) 120.3899 estimate D2E/DX2 ! ! A63 A(25,29,35) 118.8312 estimate D2E/DX2 ! ! A64 A(23,30,26) 120.7762 estimate D2E/DX2 ! ! A65 A(23,30,36) 120.3859 estimate D2E/DX2 ! ! A66 A(26,30,36) 118.8379 estimate D2E/DX2 ! ! A67 A(38,37,39) 119.1894 estimate D2E/DX2 ! ! A68 A(38,37,40) 119.1915 estimate D2E/DX2 ! ! A69 A(39,37,40) 121.6191 estimate D2E/DX2 ! ! A70 A(37,39,41) 119.1879 estimate D2E/DX2 ! ! A71 A(37,39,42) 122.1967 estimate D2E/DX2 ! ! A72 A(41,39,42) 118.6154 estimate D2E/DX2 ! ! A73 A(37,40,43) 122.1963 estimate D2E/DX2 ! ! A74 A(37,40,44) 119.1814 estimate D2E/DX2 ! ! A75 A(43,40,44) 118.6223 estimate D2E/DX2 ! ! A76 A(39,41,45) 119.2352 estimate D2E/DX2 ! ! A77 A(39,41,46) 118.7158 estimate D2E/DX2 ! ! A78 A(45,41,46) 122.049 estimate D2E/DX2 ! ! A79 A(39,42,50) 121.7104 estimate D2E/DX2 ! ! A80 A(39,42,51) 118.5815 estimate D2E/DX2 ! ! A81 A(50,42,51) 119.7081 estimate D2E/DX2 ! ! A82 A(40,43,48) 121.7085 estimate D2E/DX2 ! ! A83 A(40,43,49) 118.5791 estimate D2E/DX2 ! ! A84 A(48,43,49) 119.7123 estimate D2E/DX2 ! ! A85 A(40,44,45) 119.2424 estimate D2E/DX2 ! ! A86 A(40,44,47) 118.7111 estimate D2E/DX2 ! ! A87 A(45,44,47) 122.0465 estimate D2E/DX2 ! ! A88 A(41,45,44) 121.5338 estimate D2E/DX2 ! ! A89 A(41,45,52) 119.2423 estimate D2E/DX2 ! ! A90 A(44,45,52) 119.2235 estimate D2E/DX2 ! ! A91 A(41,46,56) 121.6316 estimate D2E/DX2 ! ! A92 A(41,46,58) 118.5824 estimate D2E/DX2 ! ! A93 A(56,46,58) 119.7855 estimate D2E/DX2 ! ! A94 A(44,47,53) 121.6252 estimate D2E/DX2 ! ! A95 A(44,47,54) 118.6106 estimate D2E/DX2 ! ! A96 A(53,47,54) 119.7639 estimate D2E/DX2 ! ! A97 A(43,48,53) 119.6582 estimate D2E/DX2 ! ! A98 A(43,48,55) 122.2373 estimate D2E/DX2 ! ! A99 A(53,48,55) 118.1045 estimate D2E/DX2 ! ! A100 A(42,50,56) 119.6665 estimate D2E/DX2 ! ! A101 A(42,50,57) 122.2256 estimate D2E/DX2 ! ! A102 A(56,50,57) 118.1079 estimate D2E/DX2 ! ! A103 A(47,53,48) 119.6745 estimate D2E/DX2 ! ! A104 A(47,53,59) 122.1156 estimate D2E/DX2 ! ! A105 A(48,53,59) 118.2099 estimate D2E/DX2 ! ! A106 A(48,55,62) 121.1153 estimate D2E/DX2 ! ! A107 A(48,55,63) 118.136 estimate D2E/DX2 ! ! A108 A(62,55,63) 120.7487 estimate D2E/DX2 ! ! A109 A(46,56,50) 119.6599 estimate D2E/DX2 ! ! A110 A(46,56,60) 122.1323 estimate D2E/DX2 ! ! A111 A(50,56,60) 118.2078 estimate D2E/DX2 ! ! A112 A(50,57,61) 121.1029 estimate D2E/DX2 ! ! A113 A(50,57,64) 118.1426 estimate D2E/DX2 ! ! A114 A(61,57,64) 120.7546 estimate D2E/DX2 ! ! A115 A(53,59,66) 121.0426 estimate D2E/DX2 ! ! A116 A(53,59,67) 118.1684 estimate D2E/DX2 ! ! A117 A(66,59,67) 120.7887 estimate D2E/DX2 ! ! A118 A(56,60,65) 121.0353 estimate D2E/DX2 ! ! A119 A(56,60,68) 118.0719 estimate D2E/DX2 ! ! A120 A(65,60,68) 120.8915 estimate D2E/DX2 ! ! A121 A(57,61,65) 120.7794 estimate D2E/DX2 ! ! A122 A(57,61,69) 120.3898 estimate D2E/DX2 ! ! A123 A(65,61,69) 118.8309 estimate D2E/DX2 ! ! A124 A(55,62,66) 120.7755 estimate D2E/DX2 ! ! A125 A(55,62,70) 120.3861 estimate D2E/DX2 ! ! A126 A(66,62,70) 118.8383 estimate D2E/DX2 ! ! A127 A(60,65,61) 120.7667 estimate D2E/DX2 ! ! A128 A(60,65,71) 120.4158 estimate D2E/DX2 ! ! A129 A(61,65,71) 118.8176 estimate D2E/DX2 ! ! A130 A(59,66,62) 120.752 estimate D2E/DX2 ! ! A131 A(59,66,72) 120.3198 estimate D2E/DX2 ! ! A132 A(62,66,72) 118.9277 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 179.9234 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -0.0624 estimate D2E/DX2 ! ! D3 D(4,1,3,5) 0.1608 estimate D2E/DX2 ! ! D4 D(4,1,3,6) -179.8249 estimate D2E/DX2 ! ! D5 D(2,1,4,7) 0.1658 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -179.8154 estimate D2E/DX2 ! ! D7 D(3,1,4,7) 179.9284 estimate D2E/DX2 ! ! D8 D(3,1,4,8) -0.0528 estimate D2E/DX2 ! ! D9 D(1,3,5,9) -0.1424 estimate D2E/DX2 ! ! D10 D(1,3,5,10) 179.892 estimate D2E/DX2 ! ! D11 D(6,3,5,9) 179.8438 estimate D2E/DX2 ! ! D12 D(6,3,5,10) -0.1218 estimate D2E/DX2 ! ! D13 D(1,3,6,14) 179.9641 estimate D2E/DX2 ! ! D14 D(1,3,6,15) 0.2265 estimate D2E/DX2 ! ! D15 D(5,3,6,14) -0.0217 estimate D2E/DX2 ! ! D16 D(5,3,6,15) -179.7593 estimate D2E/DX2 ! ! D17 D(1,4,7,12) -179.8218 estimate D2E/DX2 ! ! D18 D(1,4,7,13) -0.0445 estimate D2E/DX2 ! ! D19 D(8,4,7,12) 0.1595 estimate D2E/DX2 ! ! D20 D(8,4,7,13) 179.9368 estimate D2E/DX2 ! ! D21 D(1,4,8,9) -0.0744 estimate D2E/DX2 ! ! D22 D(1,4,8,11) 179.8711 estimate D2E/DX2 ! ! D23 D(7,4,8,9) 179.9438 estimate D2E/DX2 ! ! D24 D(7,4,8,11) -0.1107 estimate D2E/DX2 ! ! D25 D(3,5,9,8) 0.0167 estimate D2E/DX2 ! ! D26 D(3,5,9,16) -179.9684 estimate D2E/DX2 ! ! D27 D(10,5,9,8) 179.9811 estimate D2E/DX2 ! ! D28 D(10,5,9,16) -0.004 estimate D2E/DX2 ! ! D29 D(3,5,10,20) 0.107 estimate D2E/DX2 ! ! D30 D(3,5,10,22) -179.8708 estimate D2E/DX2 ! ! D31 D(9,5,10,20) -179.8576 estimate D2E/DX2 ! ! D32 D(9,5,10,22) 0.1646 estimate D2E/DX2 ! ! D33 D(3,6,14,20) 0.1786 estimate D2E/DX2 ! ! D34 D(3,6,14,21) -179.883 estimate D2E/DX2 ! ! D35 D(15,6,14,20) 179.9131 estimate D2E/DX2 ! ! D36 D(15,6,14,21) -0.1485 estimate D2E/DX2 ! ! D37 D(4,7,12,17) -0.0929 estimate D2E/DX2 ! ! D38 D(4,7,12,19) 179.9259 estimate D2E/DX2 ! ! D39 D(13,7,12,17) -179.8676 estimate D2E/DX2 ! ! D40 D(13,7,12,19) 0.1512 estimate D2E/DX2 ! ! D41 D(4,8,9,5) 0.0912 estimate D2E/DX2 ! ! D42 D(4,8,9,16) -179.9237 estimate D2E/DX2 ! ! D43 D(11,8,9,5) -179.8522 estimate D2E/DX2 ! ! D44 D(11,8,9,16) 0.1328 estimate D2E/DX2 ! ! D45 D(4,8,11,17) -0.0016 estimate D2E/DX2 ! ! D46 D(4,8,11,18) -179.9832 estimate D2E/DX2 ! ! D47 D(9,8,11,17) 179.9421 estimate D2E/DX2 ! ! D48 D(9,8,11,18) -0.0395 estimate D2E/DX2 ! ! D49 D(5,10,20,14) 0.0486 estimate D2E/DX2 ! ! D50 D(5,10,20,24) -179.9601 estimate D2E/DX2 ! ! D51 D(22,10,20,14) -179.9738 estimate D2E/DX2 ! ! D52 D(22,10,20,24) 0.0175 estimate D2E/DX2 ! ! D53 D(8,11,17,12) 0.0698 estimate D2E/DX2 ! ! D54 D(8,11,17,23) -179.9082 estimate D2E/DX2 ! ! D55 D(18,11,17,12) -179.9488 estimate D2E/DX2 ! ! D56 D(18,11,17,23) 0.0733 estimate D2E/DX2 ! ! D57 D(7,12,17,11) -0.0234 estimate D2E/DX2 ! ! D58 D(7,12,17,23) 179.9554 estimate D2E/DX2 ! ! D59 D(19,12,17,11) 179.9585 estimate D2E/DX2 ! ! D60 D(19,12,17,23) -0.0626 estimate D2E/DX2 ! ! D61 D(7,12,19,26) -179.8682 estimate D2E/DX2 ! ! D62 D(7,12,19,27) -0.0748 estimate D2E/DX2 ! ! D63 D(17,12,19,26) 0.1503 estimate D2E/DX2 ! ! D64 D(17,12,19,27) 179.9437 estimate D2E/DX2 ! ! D65 D(6,14,20,10) -0.1934 estimate D2E/DX2 ! ! D66 D(6,14,20,24) 179.8149 estimate D2E/DX2 ! ! D67 D(21,14,20,10) 179.8658 estimate D2E/DX2 ! ! D68 D(21,14,20,24) -0.1259 estimate D2E/DX2 ! ! D69 D(6,14,21,25) -179.8553 estimate D2E/DX2 ! ! D70 D(6,14,21,28) 0.5622 estimate D2E/DX2 ! ! D71 D(20,14,21,25) 0.084 estimate D2E/DX2 ! ! D72 D(20,14,21,28) -179.4986 estimate D2E/DX2 ! ! D73 D(11,17,23,30) 179.9525 estimate D2E/DX2 ! ! D74 D(11,17,23,31) -0.0638 estimate D2E/DX2 ! ! D75 D(12,17,23,30) -0.0257 estimate D2E/DX2 ! ! D76 D(12,17,23,31) 179.958 estimate D2E/DX2 ! ! D77 D(12,19,26,30) -0.1468 estimate D2E/DX2 ! ! D78 D(12,19,26,34) -179.9167 estimate D2E/DX2 ! ! D79 D(27,19,26,30) -179.9348 estimate D2E/DX2 ! ! D80 D(27,19,26,34) 0.2953 estimate D2E/DX2 ! ! D81 D(10,20,24,29) -179.9434 estimate D2E/DX2 ! ! D82 D(10,20,24,32) 0.0934 estimate D2E/DX2 ! ! D83 D(14,20,24,29) 0.048 estimate D2E/DX2 ! ! D84 D(14,20,24,32) -179.9152 estimate D2E/DX2 ! ! D85 D(14,21,25,29) 0.038 estimate D2E/DX2 ! ! D86 D(14,21,25,33) 179.9829 estimate D2E/DX2 ! ! D87 D(28,21,25,29) 179.6088 estimate D2E/DX2 ! ! D88 D(28,21,25,33) -0.4463 estimate D2E/DX2 ! ! D89 D(17,23,30,26) 0.0337 estimate D2E/DX2 ! ! D90 D(17,23,30,36) 179.9744 estimate D2E/DX2 ! ! D91 D(31,23,30,26) -179.9495 estimate D2E/DX2 ! ! D92 D(31,23,30,36) -0.0089 estimate D2E/DX2 ! ! D93 D(20,24,29,25) 0.0748 estimate D2E/DX2 ! ! D94 D(20,24,29,35) -179.9596 estimate D2E/DX2 ! ! D95 D(32,24,29,25) -179.9629 estimate D2E/DX2 ! ! D96 D(32,24,29,35) 0.0027 estimate D2E/DX2 ! ! D97 D(21,25,29,24) -0.1213 estimate D2E/DX2 ! ! D98 D(21,25,29,35) 179.9125 estimate D2E/DX2 ! ! D99 D(33,25,29,24) 179.9329 estimate D2E/DX2 ! ! D100 D(33,25,29,35) -0.0333 estimate D2E/DX2 ! ! D101 D(19,26,30,23) 0.0541 estimate D2E/DX2 ! ! D102 D(19,26,30,36) -179.8875 estimate D2E/DX2 ! ! D103 D(34,26,30,23) 179.8271 estimate D2E/DX2 ! ! D104 D(34,26,30,36) -0.1144 estimate D2E/DX2 ! ! D105 D(38,37,39,41) 179.9708 estimate D2E/DX2 ! ! D106 D(38,37,39,42) 0.0076 estimate D2E/DX2 ! ! D107 D(40,37,39,41) -0.0133 estimate D2E/DX2 ! ! D108 D(40,37,39,42) -179.9765 estimate D2E/DX2 ! ! D109 D(38,37,40,43) -0.1289 estimate D2E/DX2 ! ! D110 D(38,37,40,44) 179.9269 estimate D2E/DX2 ! ! D111 D(39,37,40,43) 179.8553 estimate D2E/DX2 ! ! D112 D(39,37,40,44) -0.0889 estimate D2E/DX2 ! ! D113 D(37,39,41,45) 0.1371 estimate D2E/DX2 ! ! D114 D(37,39,41,46) -179.845 estimate D2E/DX2 ! ! D115 D(42,39,41,45) -179.8984 estimate D2E/DX2 ! ! D116 D(42,39,41,46) 0.1195 estimate D2E/DX2 ! ! D117 D(37,39,42,50) 179.8538 estimate D2E/DX2 ! ! D118 D(37,39,42,51) -0.1673 estimate D2E/DX2 ! ! D119 D(41,39,42,50) -0.1096 estimate D2E/DX2 ! ! D120 D(41,39,42,51) 179.8693 estimate D2E/DX2 ! ! D121 D(37,40,43,48) -179.9477 estimate D2E/DX2 ! ! D122 D(37,40,43,49) 0.0362 estimate D2E/DX2 ! ! D123 D(44,40,43,48) -0.0032 estimate D2E/DX2 ! ! D124 D(44,40,43,49) 179.9807 estimate D2E/DX2 ! ! D125 D(37,40,44,45) 0.0683 estimate D2E/DX2 ! ! D126 D(37,40,44,47) -179.9452 estimate D2E/DX2 ! ! D127 D(43,40,44,45) -179.8779 estimate D2E/DX2 ! ! D128 D(43,40,44,47) 0.1085 estimate D2E/DX2 ! ! D129 D(39,41,45,44) -0.1594 estimate D2E/DX2 ! ! D130 D(39,41,45,52) -179.9214 estimate D2E/DX2 ! ! D131 D(46,41,45,44) 179.8221 estimate D2E/DX2 ! ! D132 D(46,41,45,52) 0.0601 estimate D2E/DX2 ! ! D133 D(39,41,46,56) 0.0289 estimate D2E/DX2 ! ! D134 D(39,41,46,58) 179.7652 estimate D2E/DX2 ! ! D135 D(45,41,46,56) -179.9527 estimate D2E/DX2 ! ! D136 D(45,41,46,58) -0.2164 estimate D2E/DX2 ! ! D137 D(39,42,50,56) -0.0457 estimate D2E/DX2 ! ! D138 D(39,42,50,57) 179.9623 estimate D2E/DX2 ! ! D139 D(51,42,50,56) 179.9756 estimate D2E/DX2 ! ! D140 D(51,42,50,57) -0.0164 estimate D2E/DX2 ! ! D141 D(40,43,48,53) -0.0654 estimate D2E/DX2 ! ! D142 D(40,43,48,55) 179.9129 estimate D2E/DX2 ! ! D143 D(49,43,48,53) 179.9508 estimate D2E/DX2 ! ! D144 D(49,43,48,55) -0.0709 estimate D2E/DX2 ! ! D145 D(40,44,45,41) 0.0571 estimate D2E/DX2 ! ! D146 D(40,44,45,52) 179.8191 estimate D2E/DX2 ! ! D147 D(47,44,45,41) -179.929 estimate D2E/DX2 ! ! D148 D(47,44,45,52) -0.1669 estimate D2E/DX2 ! ! D149 D(40,44,47,53) -0.1496 estimate D2E/DX2 ! ! D150 D(40,44,47,54) -179.927 estimate D2E/DX2 ! ! D151 D(45,44,47,53) 179.8365 estimate D2E/DX2 ! ! D152 D(45,44,47,54) 0.0591 estimate D2E/DX2 ! ! D153 D(41,46,56,50) -0.1856 estimate D2E/DX2 ! ! D154 D(41,46,56,60) 179.8743 estimate D2E/DX2 ! ! D155 D(58,46,56,50) -179.9189 estimate D2E/DX2 ! ! D156 D(58,46,56,60) 0.1411 estimate D2E/DX2 ! ! D157 D(44,47,53,48) 0.0823 estimate D2E/DX2 ! ! D158 D(44,47,53,59) -179.9394 estimate D2E/DX2 ! ! D159 D(54,47,53,48) 179.8572 estimate D2E/DX2 ! ! D160 D(54,47,53,59) -0.1645 estimate D2E/DX2 ! ! D161 D(43,48,53,47) 0.0268 estimate D2E/DX2 ! ! D162 D(43,48,53,59) -179.9523 estimate D2E/DX2 ! ! D163 D(55,48,53,47) -179.9524 estimate D2E/DX2 ! ! D164 D(55,48,53,59) 0.0685 estimate D2E/DX2 ! ! D165 D(43,48,55,62) -179.9572 estimate D2E/DX2 ! ! D166 D(43,48,55,63) 0.0599 estimate D2E/DX2 ! ! D167 D(53,48,55,62) 0.0214 estimate D2E/DX2 ! ! D168 D(53,48,55,63) -179.9614 estimate D2E/DX2 ! ! D169 D(42,50,56,46) 0.1953 estimate D2E/DX2 ! ! D170 D(42,50,56,60) -179.8623 estimate D2E/DX2 ! ! D171 D(57,50,56,46) -179.8123 estimate D2E/DX2 ! ! D172 D(57,50,56,60) 0.1301 estimate D2E/DX2 ! ! D173 D(42,50,57,61) 179.9411 estimate D2E/DX2 ! ! D174 D(42,50,57,64) -0.0946 estimate D2E/DX2 ! ! D175 D(56,50,57,61) -0.051 estimate D2E/DX2 ! ! D176 D(56,50,57,64) 179.9132 estimate D2E/DX2 ! ! D177 D(47,53,59,66) 179.868 estimate D2E/DX2 ! ! D178 D(47,53,59,67) 0.0687 estimate D2E/DX2 ! ! D179 D(48,53,59,66) -0.1534 estimate D2E/DX2 ! ! D180 D(48,53,59,67) -179.9527 estimate D2E/DX2 ! ! D181 D(48,55,62,66) -0.0339 estimate D2E/DX2 ! ! D182 D(48,55,62,70) -179.974 estimate D2E/DX2 ! ! D183 D(63,55,62,66) 179.9485 estimate D2E/DX2 ! ! D184 D(63,55,62,70) 0.0084 estimate D2E/DX2 ! ! D185 D(46,56,60,65) 179.8548 estimate D2E/DX2 ! ! D186 D(46,56,60,68) -0.5657 estimate D2E/DX2 ! ! D187 D(50,56,60,65) -0.0861 estimate D2E/DX2 ! ! D188 D(50,56,60,68) 179.4934 estimate D2E/DX2 ! ! D189 D(50,57,61,65) -0.0751 estimate D2E/DX2 ! ! D190 D(50,57,61,69) 179.9604 estimate D2E/DX2 ! ! D191 D(64,57,61,65) 179.9615 estimate D2E/DX2 ! ! D192 D(64,57,61,69) -0.0029 estimate D2E/DX2 ! ! D193 D(53,59,66,62) 0.1454 estimate D2E/DX2 ! ! D194 D(53,59,66,72) 179.9132 estimate D2E/DX2 ! ! D195 D(67,59,66,62) 179.9394 estimate D2E/DX2 ! ! D196 D(67,59,66,72) -0.2928 estimate D2E/DX2 ! ! D197 D(56,60,65,61) -0.0392 estimate D2E/DX2 ! ! D198 D(56,60,65,71) -179.9846 estimate D2E/DX2 ! ! D199 D(68,60,65,61) -179.6069 estimate D2E/DX2 ! ! D200 D(68,60,65,71) 0.4477 estimate D2E/DX2 ! ! D201 D(57,61,65,60) 0.1238 estimate D2E/DX2 ! ! D202 D(57,61,65,71) -179.9299 estimate D2E/DX2 ! ! D203 D(69,61,65,60) -179.9112 estimate D2E/DX2 ! ! D204 D(69,61,65,71) 0.0351 estimate D2E/DX2 ! ! D205 D(55,62,66,59) -0.0509 estimate D2E/DX2 ! ! D206 D(55,62,66,72) -179.8219 estimate D2E/DX2 ! ! D207 D(70,62,66,59) 179.8901 estimate D2E/DX2 ! ! D208 D(70,62,66,72) 0.1191 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 432 maximum allowed number of steps= 432. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089503 1.500104 -0.770797 2 1 0 -0.812399 0.559609 -1.213498 3 6 0 -2.425310 1.745528 -0.479408 4 6 0 -0.102397 2.438907 -0.499405 5 6 0 -2.794106 2.997916 0.111911 6 6 0 -3.441696 0.793330 -0.748533 7 6 0 1.264957 2.199128 -0.791052 8 6 0 -0.470625 3.690472 0.094068 9 6 0 -1.806563 3.935945 0.382568 10 6 0 -4.161782 3.235545 0.401789 11 6 0 0.548159 4.638262 0.368077 12 6 0 2.226343 3.124398 -0.518032 13 1 0 1.539656 1.258717 -1.235564 14 6 0 -4.748893 1.042638 -0.458648 15 1 0 -3.161964 -0.147582 -1.188800 16 1 0 -2.083431 4.876212 0.827085 17 6 0 1.855264 4.386674 0.082122 18 1 0 0.270889 5.577816 0.814017 19 6 0 3.624764 2.890230 -0.809728 20 6 0 -5.121618 2.307570 0.134852 21 6 0 -5.794519 0.077886 -0.726363 22 1 0 -4.438407 4.177087 0.843914 23 6 0 2.904309 5.344675 0.358632 24 6 0 -6.520449 2.538645 0.425255 25 6 0 -7.070685 0.346640 -0.435648 26 6 0 4.550971 3.812536 -0.530334 27 1 0 3.900024 1.951038 -1.255133 28 1 0 -5.513902 -0.865265 -1.160156 29 6 0 -7.443707 1.611623 0.154966 30 6 0 4.180284 5.073921 0.069553 31 1 0 2.628750 6.284183 0.804474 32 1 0 -6.798519 3.480041 0.865506 33 1 0 -7.839445 -0.377227 -0.638998 34 1 0 5.586393 3.626920 -0.753164 35 1 0 -8.480059 1.795688 0.374905 36 1 0 4.950301 5.794505 0.279636 37 6 0 1.806553 -3.935905 -0.382633 38 1 0 2.083400 -4.876154 -0.827199 39 6 0 2.794107 -2.997928 -0.111883 40 6 0 0.470600 -3.690403 -0.094183 41 6 0 2.425324 -1.745589 0.479550 42 6 0 4.161788 -3.235543 -0.401794 43 6 0 -0.548171 -4.638180 -0.368237 44 6 0 0.102366 -2.438842 0.499291 45 6 0 1.089514 -1.500118 0.770850 46 6 0 3.441740 -0.793446 0.748795 47 6 0 -1.264998 -2.199027 0.790855 48 6 0 -1.855276 -4.386624 -0.082235 49 1 0 -0.270899 -5.577715 -0.814216 50 6 0 5.121624 -2.307582 -0.134832 51 1 0 4.438399 -4.177059 -0.843982 52 1 0 0.812415 -0.559648 1.213607 53 6 0 -2.226362 -3.124358 0.517930 54 1 0 -1.539746 -1.258557 1.235224 55 6 0 -2.904292 -5.344663 -0.358704 56 6 0 4.748912 -1.042700 0.458791 57 6 0 6.520454 -2.538607 -0.425303 58 1 0 3.162037 0.147390 1.189235 59 6 0 -3.624761 -2.890300 0.809793 60 6 0 5.794518 -0.077913 0.726468 61 6 0 7.443694 -1.611569 -0.155021 62 6 0 -4.180258 -5.073993 -0.069502 63 1 0 -2.628716 -6.284137 -0.804608 64 1 0 6.798531 -3.479972 -0.865614 65 6 0 7.070670 -0.346605 0.435648 66 6 0 -4.550943 -3.812661 0.530486 67 1 0 -3.900040 -1.951185 1.255340 68 1 0 5.513871 0.865226 1.160274 69 1 0 8.480040 -1.795593 -0.375025 70 1 0 -4.950257 -5.794607 -0.279550 71 1 0 7.839421 0.377287 0.638941 72 1 0 -5.586342 -3.627132 0.753498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0915740 0.0552110 0.0351594 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4524.7933392287 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.12999856 A.U. after 14 cycles Convg = 0.8260D-08 -V/T = 2.0137 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22053 -10.22053 -10.22048 -10.22048 -10.22036 Alpha occ. eigenvalues -- -10.22036 -10.22026 -10.22026 -10.22008 -10.22007 Alpha occ. eigenvalues -- -10.22003 -10.22003 -10.21992 -10.21991 -10.21986 Alpha occ. eigenvalues -- -10.21986 -10.21112 -10.21112 -10.21094 -10.21094 Alpha occ. eigenvalues -- -10.21089 -10.21089 -10.21076 -10.21076 -10.21065 Alpha occ. eigenvalues -- -10.21065 -10.21062 -10.21061 -10.21048 -10.21048 Alpha occ. eigenvalues -- -10.21013 -10.21013 -10.21008 -10.21008 -10.20994 Alpha occ. eigenvalues -- -10.20994 -10.20991 -10.20991 -10.20978 -10.20978 Alpha occ. eigenvalues -- -10.20938 -10.20937 -10.20931 -10.20930 -0.89907 Alpha occ. eigenvalues -- -0.89874 -0.88247 -0.88217 -0.85847 -0.85823 Alpha occ. eigenvalues -- -0.82632 -0.82616 -0.79921 -0.79810 -0.78808 Alpha occ. eigenvalues -- -0.78800 -0.78432 -0.78334 -0.76060 -0.75983 Alpha occ. eigenvalues -- -0.74073 -0.74071 -0.72914 -0.72863 -0.69358 Alpha occ. eigenvalues -- -0.69334 -0.66682 -0.66680 -0.62340 -0.62336 Alpha occ. eigenvalues -- -0.61804 -0.61795 -0.60955 -0.60690 -0.59668 Alpha occ. eigenvalues -- -0.59449 -0.58833 -0.58722 -0.56808 -0.56799 Alpha occ. eigenvalues -- -0.52081 -0.52062 -0.51976 -0.51913 -0.51481 Alpha occ. eigenvalues -- -0.51467 -0.49090 -0.49022 -0.47608 -0.47588 Alpha occ. eigenvalues -- -0.46290 -0.46246 -0.45253 -0.44909 -0.44768 Alpha occ. eigenvalues -- -0.44619 -0.44606 -0.44489 -0.42846 -0.42838 Alpha occ. eigenvalues -- -0.42299 -0.42110 -0.41674 -0.41544 -0.40817 Alpha occ. eigenvalues -- -0.40752 -0.40712 -0.40674 -0.40347 -0.40340 Alpha occ. eigenvalues -- -0.39415 -0.39413 -0.39199 -0.39185 -0.38845 Alpha occ. eigenvalues -- -0.38715 -0.36909 -0.36905 -0.35881 -0.35773 Alpha occ. eigenvalues -- -0.34949 -0.34945 -0.34136 -0.34089 -0.32409 Alpha occ. eigenvalues -- -0.32403 -0.32236 -0.32123 -0.31924 -0.31857 Alpha occ. eigenvalues -- -0.31617 -0.31429 -0.30520 -0.30186 -0.28641 Alpha occ. eigenvalues -- -0.28336 -0.27373 -0.27339 -0.25500 -0.25255 Alpha occ. eigenvalues -- -0.23031 -0.23027 -0.21355 -0.21187 -0.16753 Alpha occ. eigenvalues -- -0.16675 Alpha virt. eigenvalues -- -0.09134 -0.09124 -0.04013 -0.03916 -0.02238 Alpha virt. eigenvalues -- -0.02226 0.00412 0.00718 0.02985 0.03022 Alpha virt. eigenvalues -- 0.03139 0.03750 0.04113 0.05056 0.09266 Alpha virt. eigenvalues -- 0.09323 0.09580 0.09596 0.10205 0.10319 Alpha virt. eigenvalues -- 0.10412 0.11003 0.11959 0.12265 0.12701 Alpha virt. eigenvalues -- 0.12821 0.13303 0.13772 0.14483 0.15334 Alpha virt. eigenvalues -- 0.15342 0.15583 0.15689 0.15882 0.16845 Alpha virt. eigenvalues -- 0.17434 0.17491 0.17682 0.18085 0.18459 Alpha virt. eigenvalues -- 0.18512 0.18672 0.19357 0.19437 0.20195 Alpha virt. eigenvalues -- 0.20735 0.22136 0.22358 0.22766 0.23321 Alpha virt. eigenvalues -- 0.23345 0.23848 0.24853 0.25016 0.25677 Alpha virt. eigenvalues -- 0.25774 0.26996 0.27119 0.27449 0.27505 Alpha virt. eigenvalues -- 0.29932 0.29979 0.30847 0.30873 0.31166 Alpha virt. eigenvalues -- 0.31210 0.31398 0.31463 0.33627 0.33700 Alpha virt. eigenvalues -- 0.33921 0.33992 0.34244 0.34567 0.35773 Alpha virt. eigenvalues -- 0.35985 0.38098 0.38189 0.41139 0.41172 Alpha virt. eigenvalues -- 0.44013 0.44474 0.45578 0.45707 0.46723 Alpha virt. eigenvalues -- 0.46780 0.50210 0.50387 0.50427 0.50699 Alpha virt. eigenvalues -- 0.51782 0.51822 0.52767 0.53417 0.53479 Alpha virt. eigenvalues -- 0.53698 0.54241 0.54692 0.55423 0.56039 Alpha virt. eigenvalues -- 0.56331 0.56421 0.57296 0.57708 0.57772 Alpha virt. eigenvalues -- 0.58093 0.58364 0.58367 0.58911 0.59035 Alpha virt. eigenvalues -- 0.59480 0.60124 0.60145 0.60426 0.60860 Alpha virt. eigenvalues -- 0.61772 0.62061 0.62100 0.62153 0.62317 Alpha virt. eigenvalues -- 0.62411 0.62582 0.62853 0.63065 0.63187 Alpha virt. eigenvalues -- 0.63310 0.63817 0.63992 0.64017 0.64379 Alpha virt. eigenvalues -- 0.64400 0.64486 0.64817 0.64869 0.65014 Alpha virt. eigenvalues -- 0.65417 0.65643 0.65672 0.65727 0.65786 Alpha virt. eigenvalues -- 0.66348 0.66475 0.66618 0.66857 0.66947 Alpha virt. eigenvalues -- 0.67156 0.67527 0.68103 0.68337 0.68487 Alpha virt. eigenvalues -- 0.68529 0.69124 0.69329 0.69613 0.69691 Alpha virt. eigenvalues -- 0.70790 0.70986 0.71398 0.71867 0.72294 Alpha virt. eigenvalues -- 0.72943 0.74581 0.74813 0.75386 0.75800 Alpha virt. eigenvalues -- 0.75934 0.76918 0.77588 0.77733 0.79235 Alpha virt. eigenvalues -- 0.81944 0.82338 0.82361 0.82522 0.83346 Alpha virt. eigenvalues -- 0.83749 0.85190 0.85193 0.85481 0.85707 Alpha virt. eigenvalues -- 0.85831 0.85925 0.86180 0.86432 0.86446 Alpha virt. eigenvalues -- 0.86478 0.86944 0.87184 0.87509 0.87513 Alpha virt. eigenvalues -- 0.87679 0.87808 0.88065 0.88102 0.88344 Alpha virt. eigenvalues -- 0.88457 0.88794 0.89775 0.90375 0.90509 Alpha virt. eigenvalues -- 0.91328 0.91995 0.92422 0.93178 0.94397 Alpha virt. eigenvalues -- 0.94480 0.94581 0.94602 0.94973 0.95137 Alpha virt. eigenvalues -- 0.96501 0.97157 0.99707 0.99766 1.01707 Alpha virt. eigenvalues -- 1.01923 1.02812 1.03091 1.03516 1.04115 Alpha virt. eigenvalues -- 1.04195 1.04379 1.04933 1.05285 1.06223 Alpha virt. eigenvalues -- 1.06504 1.07500 1.07906 1.08630 1.08979 Alpha virt. eigenvalues -- 1.09143 1.09779 1.10542 1.11377 1.11597 Alpha virt. eigenvalues -- 1.12084 1.12637 1.12881 1.12961 1.13502 Alpha virt. eigenvalues -- 1.13960 1.13961 1.16030 1.16420 1.18147 Alpha virt. eigenvalues -- 1.18525 1.20797 1.21267 1.21306 1.21410 Alpha virt. eigenvalues -- 1.21476 1.21540 1.21925 1.21971 1.22069 Alpha virt. eigenvalues -- 1.22502 1.23423 1.23497 1.23998 1.24116 Alpha virt. eigenvalues -- 1.24735 1.24736 1.24949 1.25236 1.25662 Alpha virt. eigenvalues -- 1.26061 1.26950 1.26956 1.28119 1.28474 Alpha virt. eigenvalues -- 1.28910 1.29999 1.31401 1.31431 1.32516 Alpha virt. eigenvalues -- 1.32843 1.33324 1.33330 1.34492 1.34524 Alpha virt. eigenvalues -- 1.34620 1.34621 1.34784 1.34917 1.34963 Alpha virt. eigenvalues -- 1.35202 1.35228 1.35464 1.35502 1.35891 Alpha virt. eigenvalues -- 1.38231 1.38239 1.40212 1.40968 1.40985 Alpha virt. eigenvalues -- 1.41011 1.41021 1.41056 1.41093 1.41802 Alpha virt. eigenvalues -- 1.43110 1.43598 1.43685 1.44164 1.45394 Alpha virt. eigenvalues -- 1.45429 1.47420 1.47965 1.50396 1.50847 Alpha virt. eigenvalues -- 1.51189 1.53341 1.55084 1.56021 1.56467 Alpha virt. eigenvalues -- 1.57112 1.59456 1.59608 1.60867 1.61069 Alpha virt. eigenvalues -- 1.62004 1.62847 1.64518 1.65316 1.65653 Alpha virt. eigenvalues -- 1.65958 1.67228 1.67461 1.67602 1.67686 Alpha virt. eigenvalues -- 1.67803 1.67984 1.73702 1.73852 1.74700 Alpha virt. eigenvalues -- 1.74839 1.75248 1.75577 1.77991 1.78137 Alpha virt. eigenvalues -- 1.78782 1.79020 1.79307 1.79317 1.81765 Alpha virt. eigenvalues -- 1.81823 1.81823 1.82683 1.82850 1.83254 Alpha virt. eigenvalues -- 1.83264 1.83575 1.84310 1.85846 1.86273 Alpha virt. eigenvalues -- 1.86523 1.88139 1.88247 1.88503 1.89001 Alpha virt. eigenvalues -- 1.89272 1.89393 1.90086 1.90643 1.90735 Alpha virt. eigenvalues -- 1.90826 1.91857 1.92503 1.92828 1.93163 Alpha virt. eigenvalues -- 1.93458 1.93488 1.93969 1.94888 1.95479 Alpha virt. eigenvalues -- 1.95792 1.96112 1.96249 1.96285 1.96472 Alpha virt. eigenvalues -- 1.96980 1.97256 1.97703 1.97789 2.00734 Alpha virt. eigenvalues -- 2.00814 2.01090 2.01160 2.01590 2.01677 Alpha virt. eigenvalues -- 2.01723 2.01889 2.03121 2.03261 2.03622 Alpha virt. eigenvalues -- 2.03797 2.05578 2.05758 2.06359 2.06657 Alpha virt. eigenvalues -- 2.06944 2.07955 2.08865 2.08875 2.08892 Alpha virt. eigenvalues -- 2.09069 2.09801 2.09977 2.11963 2.11974 Alpha virt. eigenvalues -- 2.13249 2.13853 2.14831 2.14911 2.15452 Alpha virt. eigenvalues -- 2.15473 2.18536 2.18895 2.21111 2.21133 Alpha virt. eigenvalues -- 2.21861 2.21915 2.22234 2.22269 2.22282 Alpha virt. eigenvalues -- 2.22314 2.22662 2.22778 2.25695 2.26168 Alpha virt. eigenvalues -- 2.29900 2.29937 2.30200 2.30280 2.30645 Alpha virt. eigenvalues -- 2.30726 2.31329 2.31383 2.32055 2.32067 Alpha virt. eigenvalues -- 2.33185 2.33219 2.33782 2.33978 2.36934 Alpha virt. eigenvalues -- 2.36984 2.37213 2.37240 2.37335 2.38195 Alpha virt. eigenvalues -- 2.38543 2.39096 2.39185 2.39230 2.39314 Alpha virt. eigenvalues -- 2.39860 2.40553 2.40923 2.41845 2.42051 Alpha virt. eigenvalues -- 2.42103 2.42252 2.42357 2.42734 2.42811 Alpha virt. eigenvalues -- 2.44002 2.47197 2.47420 2.47715 2.47909 Alpha virt. eigenvalues -- 2.48741 2.48785 2.50372 2.50553 2.51390 Alpha virt. eigenvalues -- 2.51737 2.52455 2.52897 2.52975 2.53138 Alpha virt. eigenvalues -- 2.53679 2.54010 2.54664 2.54982 2.56006 Alpha virt. eigenvalues -- 2.56199 2.57196 2.57198 2.57667 2.57683 Alpha virt. eigenvalues -- 2.59938 2.60111 2.60205 2.60896 2.61913 Alpha virt. eigenvalues -- 2.62662 2.62713 2.62799 2.63011 2.63020 Alpha virt. eigenvalues -- 2.63323 2.63913 2.64036 2.64680 2.64964 Alpha virt. eigenvalues -- 2.65035 2.65154 2.65299 2.65326 2.65424 Alpha virt. eigenvalues -- 2.66075 2.66149 2.68828 2.68889 2.69878 Alpha virt. eigenvalues -- 2.70738 2.71344 2.73009 2.73306 2.73415 Alpha virt. eigenvalues -- 2.73480 2.73511 2.74413 2.74418 2.77266 Alpha virt. eigenvalues -- 2.77478 2.78025 2.78044 2.78355 2.78409 Alpha virt. eigenvalues -- 2.78627 2.78640 2.80792 2.80866 2.85044 Alpha virt. eigenvalues -- 2.85272 2.87436 2.87583 2.88629 2.88915 Alpha virt. eigenvalues -- 2.90117 2.90821 2.93032 2.93585 2.93587 Alpha virt. eigenvalues -- 2.94011 2.95292 2.95438 2.95958 2.96016 Alpha virt. eigenvalues -- 2.96232 2.98603 3.01515 3.01657 3.01708 Alpha virt. eigenvalues -- 3.02079 3.07335 3.07529 3.09613 3.09715 Alpha virt. eigenvalues -- 3.14307 3.14312 3.14481 3.14493 3.16144 Alpha virt. eigenvalues -- 3.16158 3.20271 3.20448 3.21527 3.21691 Alpha virt. eigenvalues -- 3.26824 3.26864 3.26926 3.26955 3.29300 Alpha virt. eigenvalues -- 3.29328 3.29776 3.30185 3.30787 3.31402 Alpha virt. eigenvalues -- 3.32298 3.32469 3.35017 3.36197 3.37307 Alpha virt. eigenvalues -- 3.38090 3.39710 3.39807 3.44283 3.44303 Alpha virt. eigenvalues -- 3.47026 3.47807 3.47975 3.48273 3.49023 Alpha virt. eigenvalues -- 3.49661 3.51560 3.51986 3.52157 3.52610 Alpha virt. eigenvalues -- 3.59674 3.60453 3.73369 3.73825 3.83050 Alpha virt. eigenvalues -- 3.83367 3.90065 3.90170 3.90924 3.91116 Alpha virt. eigenvalues -- 3.96903 3.96935 3.97479 3.97611 3.97792 Alpha virt. eigenvalues -- 3.98200 3.99037 3.99360 4.01976 4.02127 Alpha virt. eigenvalues -- 4.02286 4.02544 4.02790 4.02906 4.03143 Alpha virt. eigenvalues -- 4.03844 4.04539 4.05439 4.07363 4.08173 Alpha virt. eigenvalues -- 4.11908 4.12316 4.16344 4.16438 4.23757 Alpha virt. eigenvalues -- 4.23945 4.28560 4.28565 4.32521 4.32766 Alpha virt. eigenvalues -- 4.37420 4.37433 4.40651 4.40937 4.46350 Alpha virt. eigenvalues -- 4.46677 4.52319 4.52328 4.69273 4.69321 Alpha virt. eigenvalues -- 4.85154 4.85211 4.97349 4.97377 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.175362 2 H 0.126225 3 C 0.041712 4 C 0.041664 5 C 0.049004 6 C -0.174799 7 C -0.174657 8 C 0.049006 9 C -0.171374 10 C -0.170668 11 C -0.170649 12 C 0.038196 13 H 0.126234 14 C 0.038544 15 H 0.125992 16 H 0.114145 17 C 0.045488 18 H 0.114112 19 C -0.122669 20 C 0.045487 21 C -0.120987 22 H 0.114087 23 C -0.118430 24 C -0.118477 25 C -0.130002 26 C -0.132405 27 H 0.128501 28 H 0.123634 29 C -0.127656 30 C -0.128077 31 H 0.116901 32 H 0.116826 33 H 0.119321 34 H 0.121224 35 H 0.119980 36 H 0.119926 37 C -0.171373 38 H 0.114145 39 C 0.049004 40 C 0.049004 41 C 0.041715 42 C -0.170668 43 C -0.170648 44 C 0.041662 45 C -0.175360 46 C -0.174795 47 C -0.174662 48 C 0.045485 49 H 0.114113 50 C 0.045490 51 H 0.114087 52 H 0.126225 53 C 0.038197 54 H 0.126237 55 C -0.118428 56 C 0.038544 57 C -0.118477 58 H 0.125990 59 C -0.122673 60 C -0.120984 61 C -0.127655 62 C -0.128078 63 H 0.116901 64 H 0.116827 65 C -0.130004 66 C -0.132402 67 H 0.128500 68 H 0.123634 69 H 0.119980 70 H 0.119926 71 H 0.119322 72 H 0.121225 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049137 3 C 0.041712 4 C 0.041664 5 C 0.049004 6 C -0.048807 7 C -0.048423 8 C 0.049006 9 C -0.057229 10 C -0.056581 11 C -0.056537 12 C 0.038196 14 C 0.038544 17 C 0.045488 19 C 0.005833 20 C 0.045487 21 C 0.002647 23 C -0.001529 24 C -0.001651 25 C -0.010680 26 C -0.011181 29 C -0.007676 30 C -0.008152 37 C -0.057228 39 C 0.049004 40 C 0.049004 41 C 0.041715 42 C -0.056581 43 C -0.056535 44 C 0.041662 45 C -0.049135 46 C -0.048805 47 C -0.048425 48 C 0.045485 50 C 0.045490 53 C 0.038197 55 C -0.001528 56 C 0.038544 57 C -0.001650 59 C 0.005827 60 C 0.002649 61 C -0.007676 62 C -0.008152 65 C -0.010682 66 C -0.011177 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 28277.7130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.3319 YY= -222.6911 ZZ= -255.5973 XY= 4.0399 XZ= -5.5388 YZ= 16.9871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.5415 YY= 7.1823 ZZ= -25.7239 XY= 4.0399 XZ= -5.5388 YZ= 16.9871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0002 ZZZ= 0.0006 XYY= -0.0076 XXY= 0.0005 XXZ= -0.0007 XZZ= 0.0005 YZZ= -0.0031 YYZ= -0.0021 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21264.7834 YYYY= -13287.0988 ZZZZ= -710.5826 XXXY= 169.0025 XXXZ= -274.2199 YYYX= 87.9419 YYYZ= 539.3153 ZZZX= -8.8902 ZZZY= 26.6038 XXYY= -5831.5707 XXZZ= -4379.1411 YYZZ= -2652.1395 XXYZ= 286.2262 YYXZ= -64.6894 ZZXY= -0.4133 N-N= 4.524793339229D+03 E-N=-1.295779202431D+04 KE= 1.667239078859D+03 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025741 -0.000215790 -0.001093649 2 1 0.000005798 -0.000201587 0.008002858 3 6 0.008250734 -0.000081502 0.007333917 4 6 -0.008344118 -0.000096331 0.007328891 5 6 0.008399336 0.000036665 -0.007277267 6 6 -0.016270082 -0.000258337 -0.001119863 7 6 0.016283889 -0.000160897 -0.001133392 8 6 -0.008368039 -0.000046000 -0.007262559 9 6 0.000014859 0.000024399 0.001028364 10 6 -0.016366144 -0.000011126 0.001067697 11 6 0.016387877 0.000100794 0.001062289 12 6 -0.020366601 -0.000175824 -0.002066830 13 1 0.000209445 -0.000194592 0.008048218 14 6 0.020320328 -0.000084130 -0.002070797 15 1 -0.000214308 -0.000198949 0.008054065 16 1 -0.000008351 -0.000011711 -0.007718535 17 6 -0.020529547 -0.000102603 0.002143210 18 1 0.000196385 -0.000021448 -0.007760726 19 6 0.022922676 -0.000139774 -0.001045105 20 6 0.020586042 0.000072884 0.002112856 21 6 -0.023050738 -0.000194628 -0.001026011 22 1 -0.000210129 0.000003799 -0.007759630 23 6 0.023109827 0.000151527 0.000959747 24 6 -0.023102708 -0.000033348 0.000963774 25 6 0.011141744 0.000045010 -0.020600289 26 6 -0.011050675 -0.000291677 -0.020521549 27 1 0.000719667 -0.000173884 0.007946261 28 1 -0.000809228 -0.000222385 0.007923530 29 6 0.011269072 -0.000015149 0.020572575 30 6 -0.011248758 -0.000021318 0.020558019 31 1 0.000753425 -0.000021605 -0.007609079 32 1 -0.000765304 0.000010910 -0.007604778 33 1 0.006548168 -0.000000359 0.003229439 34 1 -0.006583026 -0.000033202 0.003289419 35 1 0.006549106 0.000022586 -0.003218813 36 1 -0.006544134 -0.000047098 -0.003223682 37 6 -0.000007218 -0.000023308 -0.001028430 38 1 0.000008025 0.000011712 0.007718609 39 6 -0.008406380 -0.000035099 0.007275816 40 6 0.008361098 0.000045931 0.007265266 41 6 -0.008257738 0.000081915 -0.007334017 42 6 0.016372338 0.000009513 -0.001067445 43 6 -0.016382566 -0.000100094 -0.001062797 44 6 0.008338438 0.000094862 -0.007330968 45 6 -0.000017919 0.000217820 0.001092448 46 6 0.016279439 0.000259851 0.001119566 47 6 -0.016278893 0.000159486 0.001134541 48 6 0.020525033 0.000101252 -0.002139820 49 1 -0.000196507 0.000021407 0.007760852 50 6 -0.020590527 -0.000073785 -0.002116572 51 1 0.000209832 -0.000002939 0.007759555 52 1 -0.000007079 0.000201682 -0.008002996 53 6 0.020364287 0.000174065 0.002066644 54 1 -0.000211298 0.000188036 -0.008044194 55 6 -0.023107725 -0.000149376 -0.000960230 56 6 -0.020323537 0.000084954 0.002073360 57 6 0.023105002 0.000033156 -0.000963258 58 1 0.000214607 0.000202078 -0.008056661 59 6 -0.022918537 0.000143446 0.001043117 60 6 0.023052436 0.000192512 0.001026606 61 6 -0.011270281 0.000015137 -0.020574793 62 6 0.011247268 0.000020289 -0.020556356 63 1 -0.000753385 0.000021576 0.007609075 64 1 0.000765280 -0.000010537 0.007604709 65 6 -0.011142649 -0.000043832 0.020603050 66 6 0.011050350 0.000290877 0.020519909 67 1 -0.000721217 0.000176680 -0.007948535 68 1 0.000807783 0.000220157 -0.007922273 69 1 -0.006549097 -0.000022212 0.003218737 70 1 0.006544051 0.000046242 0.003223695 71 1 -0.006547983 0.000000509 -0.003229799 72 1 0.006583040 0.000032718 -0.003288988 ------------------------------------------------------------------- Cartesian Forces: Max 0.023109827 RMS 0.008823188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020239613 RMS 0.004291095 Search for a local minimum. Step number 1 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00583 0.00606 0.00696 0.00706 0.00726 Eigenvalues --- 0.00754 0.00754 0.00853 0.00918 0.00957 Eigenvalues --- 0.01006 0.01115 0.01127 0.01128 0.01241 Eigenvalues --- 0.01391 0.01455 0.01553 0.01582 0.01608 Eigenvalues --- 0.01647 0.01688 0.01746 0.01768 0.01778 Eigenvalues --- 0.01807 0.01844 0.01848 0.01856 0.01864 Eigenvalues --- 0.01878 0.01882 0.01893 0.01894 0.01904 Eigenvalues --- 0.01918 0.01924 0.01939 0.01949 0.01953 Eigenvalues --- 0.01962 0.01981 0.02012 0.02019 0.02030 Eigenvalues --- 0.02033 0.02042 0.02046 0.02077 0.02080 Eigenvalues --- 0.02097 0.02107 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02222 0.02222 0.02239 0.02239 Eigenvalues --- 0.02246 0.02249 0.02264 0.02266 0.02326 Eigenvalues --- 0.02330 0.02363 0.02363 0.02446 0.02453 Eigenvalues --- 0.02562 0.02565 0.07636 0.08022 0.09340 Eigenvalues --- 0.09617 0.10369 0.10435 0.11587 0.11609 Eigenvalues --- 0.11941 0.12960 0.13087 0.13879 0.14688 Eigenvalues --- 0.14737 0.15219 0.15335 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16216 0.17572 0.17707 0.19395 0.19406 Eigenvalues --- 0.19554 0.19881 0.20217 0.20783 0.21374 Eigenvalues --- 0.21932 0.21935 0.22032 0.22181 0.22684 Eigenvalues --- 0.22776 0.22855 0.23425 0.23428 0.23628 Eigenvalues --- 0.23632 0.23922 0.23931 0.24605 0.24644 Eigenvalues --- 0.29172 0.29808 0.30000 0.30438 0.30798 Eigenvalues --- 0.30952 0.31866 0.32260 0.32270 0.32376 Eigenvalues --- 0.33029 0.33051 0.33470 0.34120 0.34262 Eigenvalues --- 0.34672 0.35086 0.35447 0.35654 0.36440 Eigenvalues --- 0.36440 0.36441 0.36441 0.36449 0.36449 Eigenvalues --- 0.36482 0.36504 0.36504 0.36505 0.36505 Eigenvalues --- 0.36536 0.36537 0.36565 0.36565 0.36566 Eigenvalues --- 0.36566 0.36568 0.36568 0.36654 0.36673 Eigenvalues --- 0.37551 0.37741 0.37777 0.38039 0.38417 Eigenvalues --- 0.38548 0.38725 0.38757 0.38758 0.38847 Eigenvalues --- 0.39205 0.39239 0.39846 0.39870 0.42031 Eigenvalues --- 0.42081 0.42244 0.42259 0.45625 0.45691 Eigenvalues --- 0.46857 0.47068 0.47144 0.47441 0.48056 Eigenvalues --- 0.48143 0.48656 0.49090 0.51246 0.51312 Eigenvalues --- 0.51454 0.51518 0.52727 0.52759 0.55259 Eigenvalues --- 0.55261 0.56689 0.56701 0.57042 0.57044 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72218286D-02 EMin= 5.83453184D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01473446 RMS(Int)= 0.00004039 Iteration 2 RMS(Cart)= 0.00005092 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00751 0.00000 0.02050 0.02051 2.05344 R2 2.62497 0.00692 0.00000 0.01419 0.01419 2.63915 R3 2.62487 0.00688 0.00000 0.01425 0.01424 2.63912 R4 7.58864 0.00040 0.00000 -0.00044 -0.00047 7.58817 R5 7.59499 0.00073 0.00000 0.00114 0.00113 7.59612 R6 6.49080 0.00040 0.00000 -0.00256 -0.00255 6.48825 R7 6.50161 -0.00029 0.00000 -0.00415 -0.00415 6.49746 R8 6.75062 -0.00143 0.00000 -0.00792 -0.00791 6.74271 R9 6.49070 0.00040 0.00000 -0.00256 -0.00255 6.48815 R10 6.50031 0.00047 0.00000 -0.00220 -0.00219 6.49812 R11 2.70841 0.00983 0.00000 0.02241 0.02240 2.73081 R12 2.68058 -0.00207 0.00000 -0.00542 -0.00542 2.67516 R13 6.74733 -0.00151 0.00000 -0.00770 -0.00768 6.73965 R14 2.68062 -0.00236 0.00000 -0.00546 -0.00547 2.67515 R15 2.70846 0.00977 0.00000 0.02239 0.02238 2.73084 R16 6.75101 -0.00143 0.00000 -0.00793 -0.00793 6.74308 R17 2.62420 0.00717 0.00000 0.01436 0.01436 2.63856 R18 2.67984 -0.00224 0.00000 -0.00545 -0.00545 2.67439 R19 2.57374 0.01616 0.00000 0.03010 0.03010 2.60385 R20 2.03302 0.00754 0.00000 0.02062 0.02063 2.05364 R21 7.57352 0.00065 0.00000 0.00091 0.00090 7.57442 R22 6.48122 0.00103 0.00000 -0.00135 -0.00134 6.47988 R23 7.56623 0.00113 0.00000 0.00319 0.00319 7.56942 R24 6.47985 -0.00096 0.00000 -0.00749 -0.00752 6.47233 R25 2.57372 0.01577 0.00000 0.03005 0.03005 2.60378 R26 2.03303 0.00746 0.00000 0.02061 0.02062 2.05366 R27 7.59537 0.00073 0.00000 0.00112 0.00111 7.59648 R28 7.57425 0.00065 0.00000 0.00086 0.00084 7.57509 R29 6.50085 0.00047 0.00000 -0.00221 -0.00221 6.49864 R30 6.47216 -0.00040 0.00000 -0.00506 -0.00506 6.46710 R31 2.62408 0.00714 0.00000 0.01438 0.01438 2.63846 R32 2.68002 -0.00216 0.00000 -0.00547 -0.00548 2.67454 R33 2.03385 0.00772 0.00000 0.02022 0.02022 2.05407 R34 2.57286 0.01630 0.00000 0.03022 0.03022 2.60308 R35 2.03398 0.00776 0.00000 0.02033 0.02033 2.05431 R36 2.57280 0.01636 0.00000 0.03022 0.03023 2.60302 R37 2.03398 0.00776 0.00000 0.02033 0.02033 2.05432 R38 2.73275 0.00249 0.00000 0.00566 0.00567 2.73841 R39 2.73554 -0.00677 0.00000 -0.01713 -0.01714 2.71840 R40 6.72192 -0.00137 0.00000 -0.00740 -0.00739 6.71453 R41 6.74817 -0.00151 0.00000 -0.00778 -0.00777 6.74040 R42 6.50228 -0.00029 0.00000 -0.00420 -0.00420 6.49808 R43 6.48233 0.00103 0.00000 -0.00145 -0.00145 6.48089 R44 2.73274 0.00255 0.00000 0.00572 0.00573 2.73847 R45 2.73570 -0.00639 0.00000 -0.01707 -0.01707 2.71863 R46 6.71353 -0.00161 0.00000 -0.00749 -0.00746 6.70606 R47 6.47102 -0.00039 0.00000 -0.00497 -0.00498 6.46604 R48 6.72102 -0.00136 0.00000 -0.00734 -0.00733 6.71369 R49 6.47243 0.00113 0.00000 -0.00115 -0.00115 6.47128 R50 2.73503 -0.00661 0.00000 -0.01729 -0.01729 2.71774 R51 2.52586 0.01965 0.00000 0.03395 0.03395 2.55980 R52 2.03199 0.00708 0.00000 0.02023 0.02024 2.05223 R53 7.56645 0.00113 0.00000 0.00319 0.00318 7.56963 R54 6.47301 0.00113 0.00000 -0.00116 -0.00116 6.47185 R55 7.52994 0.00072 0.00000 0.00243 0.00242 7.53236 R56 6.42236 -0.00121 0.00000 -0.00989 -0.00992 6.41244 R57 2.73486 -0.00672 0.00000 -0.01732 -0.01732 2.71753 R58 2.52499 0.02011 0.00000 0.03411 0.03411 2.55910 R59 2.03219 0.00678 0.00000 0.02013 0.02014 2.05232 R60 7.52997 0.00072 0.00000 0.00243 0.00242 7.53239 R61 6.44542 0.00118 0.00000 -0.00171 -0.00170 6.44372 R62 7.54956 0.00099 0.00000 0.00368 0.00367 7.55323 R63 2.52474 0.02024 0.00000 0.03414 0.03414 2.55888 R64 2.03300 0.00761 0.00000 0.01990 0.01990 2.05290 R65 2.52463 0.02013 0.00000 0.03411 0.03412 2.55874 R66 2.03299 0.00761 0.00000 0.01990 0.01990 2.05288 R67 2.73074 -0.00785 0.00000 -0.01796 -0.01795 2.71278 R68 2.03207 0.00729 0.00000 0.01905 0.01905 2.05112 R69 2.73088 -0.00783 0.00000 -0.01793 -0.01792 2.71295 R70 2.03197 0.00749 0.00000 0.01923 0.01923 2.05120 R71 6.67369 -0.00102 0.00000 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D116 0.00209 -0.00002 0.00000 -0.00017 -0.00018 0.00191 D117 3.13904 -0.00024 0.00000 -0.00114 -0.00114 3.13790 D118 -0.00292 -0.00009 0.00000 -0.00034 -0.00034 -0.00326 D119 -0.00191 -0.00004 0.00000 -0.00041 -0.00041 -0.00233 D120 3.13931 0.00011 0.00000 0.00038 0.00038 3.13970 D121 -3.14068 0.00043 0.00000 0.00162 0.00163 -3.13905 D122 0.00063 0.00015 0.00000 0.00049 0.00049 0.00113 D123 -0.00006 0.00020 0.00000 0.00077 0.00077 0.00072 D124 3.14126 -0.00008 0.00000 -0.00036 -0.00036 3.14089 D125 0.00119 0.00003 0.00000 0.00008 0.00008 0.00127 D126 -3.14064 -0.00032 0.00000 -0.00082 -0.00082 -3.14146 D127 -3.13946 0.00026 0.00000 0.00091 0.00091 -3.13855 D128 0.00189 -0.00010 0.00000 0.00001 0.00001 0.00190 D129 -0.00278 0.00003 0.00000 -0.00050 -0.00050 -0.00328 D130 -3.14022 0.00011 0.00000 -0.00008 -0.00007 -3.14029 D131 3.13849 -0.00030 0.00000 -0.00124 -0.00124 3.13724 D132 0.00105 -0.00022 0.00000 -0.00082 -0.00081 0.00024 D133 0.00050 -0.00004 0.00000 0.00051 0.00051 0.00102 D134 3.13749 0.00006 0.00000 0.00083 0.00083 3.13832 D135 -3.14077 0.00029 0.00000 0.00125 0.00125 -3.13952 D136 -0.00378 0.00039 0.00000 0.00157 0.00157 -0.00221 D137 -0.00080 0.00015 0.00000 0.00066 0.00066 -0.00013 D138 3.14093 0.00018 0.00000 0.00089 0.00089 -3.14136 D139 3.14117 0.00000 0.00000 -0.00014 -0.00014 3.14102 D140 -0.00029 0.00002 0.00000 0.00009 0.00009 -0.00020 D141 -0.00114 -0.00018 0.00000 -0.00093 -0.00093 -0.00207 D142 3.14007 -0.00033 0.00000 -0.00144 -0.00144 3.13863 D143 3.14073 0.00011 0.00000 0.00022 0.00022 3.14095 D144 -0.00124 -0.00004 0.00000 -0.00029 -0.00029 -0.00153 D145 0.00100 0.00002 0.00000 0.00056 0.00056 0.00155 D146 3.13844 -0.00005 0.00000 0.00013 0.00013 3.13856 D147 -3.14035 0.00039 0.00000 0.00149 0.00149 -3.13886 D148 -0.00291 0.00032 0.00000 0.00106 0.00106 -0.00186 D149 -0.00261 -0.00002 0.00000 -0.00061 -0.00061 -0.00322 D150 -3.14032 0.00001 0.00000 -0.00030 -0.00029 -3.14061 D151 3.13874 -0.00039 0.00000 -0.00154 -0.00154 3.13720 D152 0.00103 -0.00035 0.00000 -0.00123 -0.00122 -0.00019 D153 -0.00324 0.00016 0.00000 -0.00026 -0.00026 -0.00350 D154 3.13940 -0.00005 0.00000 -0.00060 -0.00061 3.13879 D155 -3.14018 0.00005 0.00000 -0.00058 -0.00058 -3.14076 D156 0.00246 -0.00015 0.00000 -0.00093 -0.00092 0.00154 D157 0.00144 0.00005 0.00000 0.00046 0.00046 0.00190 D158 -3.14054 0.00037 0.00000 0.00131 0.00131 -3.13923 D159 3.13910 0.00001 0.00000 0.00014 0.00013 3.13923 D160 -0.00287 0.00033 0.00000 0.00099 0.00098 -0.00189 D161 0.00047 0.00005 0.00000 0.00031 0.00032 0.00078 D162 -3.14076 -0.00025 0.00000 -0.00050 -0.00050 -3.14126 D163 -3.14076 0.00020 0.00000 0.00080 0.00080 -3.13996 D164 0.00119 -0.00011 0.00000 -0.00001 -0.00001 0.00118 D165 -3.14085 0.00030 0.00000 0.00113 0.00113 -3.13971 D166 0.00105 0.00014 0.00000 0.00049 0.00050 0.00154 D167 0.00037 0.00015 0.00000 0.00063 0.00063 0.00100 D168 -3.14092 -0.00002 0.00000 -0.00001 -0.00001 -3.14092 D169 0.00341 -0.00022 0.00000 -0.00034 -0.00034 0.00307 D170 -3.13919 -0.00002 0.00000 -0.00001 -0.00001 -3.13920 D171 -3.13832 -0.00024 0.00000 -0.00056 -0.00056 -3.13887 D172 0.00227 -0.00005 0.00000 -0.00022 -0.00023 0.00204 D173 3.14056 -0.00002 0.00000 -0.00018 -0.00018 3.14038 D174 -0.00165 -0.00001 0.00000 -0.00005 -0.00005 -0.00170 D175 -0.00089 0.00001 0.00000 0.00004 0.00004 -0.00085 D176 3.14008 0.00002 0.00000 0.00018 0.00018 3.14026 D177 3.13929 -0.00031 0.00000 -0.00144 -0.00145 3.13784 D178 0.00120 -0.00054 0.00000 -0.00203 -0.00203 -0.00083 D179 -0.00268 0.00001 0.00000 -0.00060 -0.00061 -0.00329 D180 -3.14077 -0.00022 0.00000 -0.00119 -0.00119 3.14123 D181 -0.00059 -0.00007 0.00000 -0.00062 -0.00062 -0.00121 D182 -3.14114 -0.00015 0.00000 -0.00045 -0.00045 -3.14159 D183 3.14069 0.00009 0.00000 0.00003 0.00004 3.14073 D184 0.00015 0.00002 0.00000 0.00020 0.00020 0.00035 D185 3.13906 0.00022 0.00000 0.00053 0.00053 3.13959 D186 -0.00987 0.00094 0.00000 0.00282 0.00282 -0.00705 D187 -0.00150 0.00002 0.00000 0.00019 0.00019 -0.00131 D188 3.13275 0.00074 0.00000 0.00249 0.00248 3.13523 D189 -0.00131 0.00006 0.00000 0.00018 0.00018 -0.00113 D190 3.14090 -0.00005 0.00000 -0.00011 -0.00011 3.14079 D191 3.14092 0.00005 0.00000 0.00005 0.00005 3.14097 D192 -0.00005 -0.00006 0.00000 -0.00025 -0.00025 -0.00030 D193 0.00254 0.00006 0.00000 0.00063 0.00064 0.00318 D194 3.14008 0.00030 0.00000 0.00093 0.00093 3.14101 D195 3.14054 0.00030 0.00000 0.00122 0.00122 -3.14143 D196 -0.00511 0.00054 0.00000 0.00152 0.00151 -0.00360 D197 -0.00068 0.00005 0.00000 0.00002 0.00002 -0.00066 D198 -3.14132 0.00019 0.00000 0.00068 0.00068 -3.14064 D199 -3.13473 -0.00069 0.00000 -0.00230 -0.00230 -3.13704 D200 0.00781 -0.00055 0.00000 -0.00165 -0.00165 0.00616 D201 0.00216 -0.00010 0.00000 -0.00023 -0.00023 0.00193 D202 -3.14037 -0.00024 0.00000 -0.00087 -0.00087 -3.14124 D203 -3.14004 0.00001 0.00000 0.00006 0.00006 -3.13998 D204 0.00061 -0.00013 0.00000 -0.00058 -0.00058 0.00003 D205 -0.00089 -0.00003 0.00000 -0.00001 -0.00001 -0.00090 D206 -3.13848 -0.00026 0.00000 -0.00031 -0.00031 -3.13879 D207 3.13967 0.00005 0.00000 -0.00017 -0.00017 3.13950 D208 0.00208 -0.00019 0.00000 -0.00047 -0.00046 0.00161 Item Value Threshold Converged? Maximum Force 0.020240 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.069644 0.001800 NO RMS Displacement 0.014746 0.001200 NO Predicted change in Energy=-8.930987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084701 1.499552 -0.778279 2 1 0 -0.807570 0.548488 -1.224876 3 6 0 -2.427170 1.749548 -0.485515 4 6 0 -0.088992 2.440195 -0.506001 5 6 0 -2.795583 3.013695 0.109861 6 6 0 -3.442497 0.800102 -0.753252 7 6 0 1.274536 2.194193 -0.796312 8 6 0 -0.456688 3.703579 0.091471 9 6 0 -1.799488 3.953921 0.380650 10 6 0 -4.159159 3.256148 0.400954 11 6 0 0.561524 4.647386 0.366364 12 6 0 2.252507 3.124660 -0.520082 13 1 0 1.546128 1.242318 -1.244858 14 6 0 -4.764932 1.052419 -0.459822 15 1 0 -3.159593 -0.150193 -1.198124 16 1 0 -2.076315 4.904512 0.829251 17 6 0 1.884399 4.390989 0.080598 18 1 0 0.281061 5.596372 0.816417 19 6 0 3.640994 2.883097 -0.808324 20 6 0 -5.135060 2.321247 0.134376 21 6 0 -5.803870 0.093242 -0.724905 22 1 0 -4.432565 4.208998 0.847166 23 6 0 2.927484 5.341131 0.359018 24 6 0 -6.523243 2.557278 0.426342 25 6 0 -7.097459 0.364446 -0.429971 26 6 0 4.586043 3.810997 -0.524075 27 1 0 3.909047 1.931913 -1.258637 28 1 0 -5.516155 -0.857122 -1.164811 29 6 0 -7.464658 1.622242 0.156458 30 6 0 4.221617 5.065572 0.071138 31 1 0 2.644315 6.288623 0.808711 32 1 0 -6.793601 3.511071 0.870547 33 1 0 -7.875459 -0.364392 -0.633976 34 1 0 5.631025 3.618877 -0.746097 35 1 0 -8.510051 1.810141 0.379836 36 1 0 5.001460 5.789506 0.285216 37 6 0 1.799483 -3.953883 -0.380716 38 1 0 2.076295 -4.904456 -0.829363 39 6 0 2.795588 -3.013701 -0.109834 40 6 0 0.456672 -3.703521 -0.091582 41 6 0 2.427183 -1.749607 0.485656 42 6 0 4.159167 -3.256138 -0.400951 43 6 0 -0.561531 -4.647318 -0.366519 44 6 0 0.088966 -2.440143 0.505896 45 6 0 1.084705 -1.499574 0.778337 46 6 0 3.442529 -0.800209 0.753508 47 6 0 -1.274576 -2.194108 0.796124 48 6 0 -1.884405 -4.390951 -0.080713 49 1 0 -0.281064 -5.596286 -0.816607 50 6 0 5.135065 -2.321246 -0.134346 51 1 0 4.432564 -4.208959 -0.847228 52 1 0 0.807580 -0.548534 1.224990 53 6 0 -2.252525 -3.124629 0.519971 54 1 0 -1.546205 -1.242185 1.244552 55 6 0 -2.927463 -5.341132 -0.359093 56 6 0 4.764945 -1.052468 0.459967 57 6 0 6.523244 -2.557224 -0.426386 58 1 0 3.159647 0.150015 1.198539 59 6 0 -3.640995 -2.883167 0.808367 60 6 0 5.803864 -0.093258 0.725017 61 6 0 7.464644 -1.622173 -0.156507 62 6 0 -4.221588 -5.065650 -0.071099 63 1 0 -2.644278 -6.288596 -0.808834 64 1 0 6.793609 -3.510987 -0.870652 65 6 0 7.097440 -0.364403 0.429983 66 6 0 -4.586017 -3.811122 0.524205 67 1 0 -3.909059 -1.932047 1.258804 68 1 0 5.516127 0.857092 1.164944 69 1 0 8.510030 -1.810031 -0.379948 70 1 0 -5.001412 -5.789615 -0.285138 71 1 0 7.875430 0.364459 0.633941 72 1 0 -5.630981 -3.619088 0.746391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0912746 0.0548553 0.0349748 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4510.5813345409 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.13990348 A.U. after 13 cycles Convg = 0.4197D-08 -V/T = 2.0145 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011399 -0.000193982 -0.000671345 2 1 0.000000357 -0.000235262 0.000202539 3 6 0.003168311 -0.000114031 0.004096975 4 6 -0.003199098 -0.000118439 0.004098195 5 6 0.003216665 0.000015446 -0.004050789 6 6 -0.006292348 -0.000206716 -0.000424626 7 6 0.006319581 -0.000162591 -0.000418144 8 6 -0.003194307 -0.000020416 -0.004043847 9 6 0.000003099 -0.000006948 0.000797200 10 6 -0.006358388 -0.000001244 0.000524587 11 6 0.006351609 0.000025117 0.000515986 12 6 -0.007068322 -0.000140862 -0.000127917 13 1 -0.000390258 -0.000246892 0.000227353 14 6 0.007055672 -0.000123035 -0.000128751 15 1 0.000385220 -0.000233891 0.000230917 16 1 -0.000003491 0.000011398 -0.000048916 17 6 -0.007104097 -0.000048871 0.000203340 18 1 -0.000409611 0.000009166 -0.000070722 19 6 0.007035730 -0.000157980 0.000161613 20 6 0.007132414 0.000022205 0.000198554 21 6 -0.007095665 -0.000052404 0.000049404 22 1 0.000403680 0.000003777 -0.000069399 23 6 0.007083333 0.000051498 -0.000075680 24 6 -0.007096235 0.000009535 -0.000074262 25 6 0.002673982 0.000019328 -0.006659352 26 6 -0.002707097 -0.000177310 -0.006578289 27 1 -0.000398372 -0.000276151 0.000255937 28 1 0.000341934 -0.000273545 0.000283782 29 6 0.002711814 -0.000017436 0.006647246 30 6 -0.002712918 -0.000029654 0.006631184 31 1 -0.000415746 0.000003169 -0.000073916 32 1 0.000411106 0.000000831 -0.000068399 33 1 -0.000301256 -0.000001573 0.000490416 34 1 0.000299343 0.000009500 0.000458824 35 1 -0.000306281 -0.000003538 -0.000481936 36 1 0.000311268 0.000000127 -0.000489284 37 6 0.000000673 0.000007484 -0.000797314 38 1 0.000003119 -0.000011560 0.000048914 39 6 -0.003219766 -0.000014494 0.004050177 40 6 0.003191038 0.000019991 0.004045133 41 6 -0.003171683 0.000115474 -0.004097426 42 6 0.006361453 0.000000563 -0.000524202 43 6 -0.006348974 -0.000024652 -0.000516542 44 6 0.003196252 0.000117025 -0.004098811 45 6 -0.000007835 0.000195720 0.000670393 46 6 0.006296984 0.000208500 0.000423468 47 6 -0.006317223 0.000160371 0.000420213 48 6 0.007101665 0.000048843 -0.000201866 49 1 0.000409499 -0.000009506 0.000070724 50 6 -0.007134691 -0.000022690 -0.000200437 51 1 -0.000403985 -0.000003535 0.000069401 52 1 -0.000001004 0.000235768 -0.000202910 53 6 0.007067008 0.000139544 0.000128022 54 1 0.000389192 0.000240692 -0.000224543 55 6 -0.007082208 -0.000050844 0.000075420 56 6 -0.007057368 0.000122921 0.000129913 57 6 0.007097520 -0.000009631 0.000074684 58 1 -0.000384891 0.000237645 -0.000232676 59 6 -0.007033177 0.000159015 -0.000162314 60 6 0.007097086 0.000051172 -0.000048660 61 6 -0.002712649 0.000017320 -0.006648274 62 6 0.002712091 0.000029533 -0.006630406 63 1 0.000415861 -0.000003504 0.000073912 64 1 -0.000411059 -0.000000747 0.000068400 65 6 -0.002674422 -0.000018901 0.006660793 66 6 0.002706480 0.000177220 0.006576958 67 1 0.000397548 0.000279335 -0.000257351 68 1 -0.000342814 0.000271853 -0.000282998 69 1 0.000306338 0.000003648 0.000481989 70 1 -0.000311166 -0.000000412 0.000489211 71 1 0.000301356 0.000001300 -0.000490686 72 1 -0.000299277 -0.000008790 -0.000458793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134691 RMS 0.002853648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004535460 RMS 0.001063740 Search for a local minimum. Step number 2 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.90D-03 DEPred=-8.93D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.7902D-01 Trust test= 1.11D+00 RLast= 1.93D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.00606 0.00695 0.00707 0.00726 Eigenvalues --- 0.00753 0.00754 0.00853 0.00914 0.00955 Eigenvalues --- 0.01003 0.01108 0.01121 0.01123 0.01234 Eigenvalues --- 0.01387 0.01450 0.01549 0.01579 0.01606 Eigenvalues --- 0.01644 0.01686 0.01744 0.01764 0.01777 Eigenvalues --- 0.01805 0.01843 0.01847 0.01855 0.01863 Eigenvalues --- 0.01878 0.01879 0.01893 0.01894 0.01904 Eigenvalues --- 0.01917 0.01923 0.01937 0.01950 0.01954 Eigenvalues --- 0.01962 0.01981 0.02012 0.02019 0.02030 Eigenvalues --- 0.02032 0.02042 0.02046 0.02078 0.02080 Eigenvalues --- 0.02097 0.02107 0.02157 0.02163 0.02188 Eigenvalues --- 0.02197 0.02224 0.02224 0.02239 0.02239 Eigenvalues --- 0.02247 0.02251 0.02264 0.02266 0.02329 Eigenvalues --- 0.02332 0.02367 0.02367 0.02448 0.02455 Eigenvalues --- 0.02562 0.02565 0.07568 0.08030 0.09304 Eigenvalues --- 0.09545 0.10301 0.10361 0.11546 0.11577 Eigenvalues --- 0.11892 0.12908 0.13024 0.13898 0.14676 Eigenvalues --- 0.14735 0.15239 0.15347 0.15962 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16057 Eigenvalues --- 0.16240 0.17576 0.17720 0.19423 0.19429 Eigenvalues --- 0.19576 0.19881 0.20242 0.20767 0.21386 Eigenvalues --- 0.21933 0.21937 0.22033 0.22187 0.22701 Eigenvalues --- 0.22798 0.22873 0.23423 0.23426 0.23626 Eigenvalues --- 0.23631 0.23912 0.23931 0.24602 0.24639 Eigenvalues --- 0.29200 0.29900 0.30145 0.30490 0.30697 Eigenvalues --- 0.30890 0.31046 0.31931 0.32320 0.32357 Eigenvalues --- 0.32551 0.33060 0.33142 0.33591 0.34162 Eigenvalues --- 0.34509 0.34917 0.35115 0.35472 0.35691 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36472 0.36488 0.36504 0.36505 0.36505 Eigenvalues --- 0.36523 0.36537 0.36552 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36652 0.36684 Eigenvalues --- 0.37566 0.37770 0.37861 0.38046 0.38412 Eigenvalues --- 0.38493 0.38551 0.38759 0.38762 0.38858 Eigenvalues --- 0.39137 0.39274 0.39879 0.40394 0.41566 Eigenvalues --- 0.42031 0.42112 0.42260 0.45627 0.45697 Eigenvalues --- 0.46860 0.47071 0.47247 0.47806 0.48075 Eigenvalues --- 0.48144 0.48743 0.49100 0.51250 0.51319 Eigenvalues --- 0.51501 0.51528 0.52728 0.52805 0.55244 Eigenvalues --- 0.55246 0.56718 0.56751 0.57060 0.57150 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20194018D-03 EMin= 5.82555137D-03 Quartic linear search produced a step of 0.20503. Iteration 1 RMS(Cart)= 0.00747331 RMS(Int)= 0.00003095 Iteration 2 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 0.00010 0.00421 -0.00257 0.00164 2.05508 R2 2.63915 -0.00016 0.00291 -0.00216 0.00075 2.63990 R3 2.63912 -0.00018 0.00292 -0.00212 0.00079 2.63991 R4 7.58817 -0.00012 -0.00010 -0.00473 -0.00483 7.58334 R5 7.59612 -0.00014 0.00023 -0.00419 -0.00395 7.59216 R6 6.48825 -0.00006 -0.00052 -0.01700 -0.01752 6.47073 R7 6.49746 -0.00012 -0.00085 -0.01444 -0.01529 6.48217 R8 6.74271 -0.00006 -0.00162 -0.00909 -0.01072 6.73199 R9 6.48815 -0.00006 -0.00052 -0.01700 -0.01752 6.47064 R10 6.49812 -0.00010 -0.00045 -0.01662 -0.01707 6.48106 R11 2.73081 0.00212 0.00459 0.00291 0.00750 2.73831 R12 2.67516 -0.00343 -0.00111 -0.00915 -0.01026 2.66490 R13 6.73965 -0.00008 -0.00158 -0.00817 -0.00975 6.72990 R14 2.67515 -0.00355 -0.00112 -0.00913 -0.01025 2.66490 R15 2.73084 0.00209 0.00459 0.00293 0.00751 2.73835 R16 6.74308 -0.00006 -0.00163 -0.00914 -0.01077 6.73232 R17 2.63856 -0.00004 0.00294 -0.00229 0.00066 2.63922 R18 2.67439 -0.00348 -0.00112 -0.00926 -0.01038 2.66401 R19 2.60385 0.00298 0.00617 0.00290 0.00907 2.61292 R20 2.05364 0.00011 0.00423 -0.00252 0.00171 2.05535 R21 7.57442 -0.00010 0.00018 -0.00426 -0.00407 7.57035 R22 6.47988 -0.00004 -0.00028 -0.01855 -0.01882 6.46106 R23 7.56942 -0.00003 0.00065 -0.00387 -0.00321 7.56620 R24 6.47233 -0.00015 -0.00154 -0.01476 -0.01631 6.45602 R25 2.60378 0.00286 0.00616 0.00298 0.00914 2.61292 R26 2.05366 0.00011 0.00423 -0.00249 0.00173 2.05539 R27 7.59648 -0.00014 0.00023 -0.00426 -0.00403 7.59245 R28 7.57509 -0.00010 0.00017 -0.00443 -0.00426 7.57083 R29 6.49864 -0.00010 -0.00045 -0.01667 -0.01713 6.48152 R30 6.46710 -0.00015 -0.00104 -0.01617 -0.01721 6.44989 R31 2.63846 -0.00006 0.00295 -0.00229 0.00066 2.63912 R32 2.67454 -0.00341 -0.00112 -0.00924 -0.01036 2.66418 R33 2.05407 0.00005 0.00415 -0.00258 0.00157 2.05564 R34 2.60308 0.00304 0.00620 0.00284 0.00904 2.61212 R35 2.05431 0.00007 0.00417 -0.00253 0.00164 2.05596 R36 2.60302 0.00307 0.00620 0.00281 0.00902 2.61204 R37 2.05432 0.00007 0.00417 -0.00253 0.00164 2.05596 R38 2.73841 -0.00068 0.00116 -0.00272 -0.00155 2.73686 R39 2.71840 -0.00454 -0.00351 -0.01175 -0.01526 2.70314 R40 6.71453 -0.00001 -0.00151 -0.00878 -0.01029 6.70424 R41 6.74040 -0.00008 -0.00159 -0.00839 -0.00999 6.73042 R42 6.49808 -0.00012 -0.00086 -0.01460 -0.01546 6.48261 R43 6.48089 -0.00005 -0.00030 -0.01881 -0.01910 6.46179 R44 2.73847 -0.00062 0.00117 -0.00273 -0.00155 2.73692 R45 2.71863 -0.00442 -0.00350 -0.01183 -0.01533 2.70330 R46 6.70606 -0.00001 -0.00153 -0.00674 -0.00827 6.69779 R47 6.46604 -0.00015 -0.00102 -0.01594 -0.01697 6.44908 R48 6.71369 -0.00001 -0.00150 -0.00862 -0.01013 6.70356 R49 6.47128 -0.00012 -0.00024 -0.01972 -0.01995 6.45133 R50 2.71774 -0.00448 -0.00355 -0.01181 -0.01535 2.70238 R51 2.55980 0.00289 0.00696 0.00163 0.00859 2.56839 R52 2.05223 0.00012 0.00415 -0.00235 0.00180 2.05403 R53 7.56963 -0.00003 0.00065 -0.00389 -0.00324 7.56640 R54 6.47185 -0.00012 -0.00024 -0.01975 -0.01999 6.45186 R55 7.53236 0.00003 0.00050 -0.00418 -0.00368 7.52868 R56 6.41244 -0.00034 -0.00203 -0.02131 -0.02335 6.38909 R57 2.71753 -0.00452 -0.00355 -0.01184 -0.01539 2.70214 R58 2.55910 0.00292 0.00699 0.00150 0.00850 2.56760 R59 2.05232 0.00017 0.00413 -0.00220 0.00194 2.05427 R60 7.53239 0.00003 0.00050 -0.00418 -0.00369 7.52871 R61 6.44372 -0.00016 -0.00035 -0.02061 -0.02095 6.42276 R62 7.55323 0.00001 0.00075 -0.00434 -0.00361 7.54962 R63 2.55888 0.00297 0.00700 0.00146 0.00846 2.56734 R64 2.05290 0.00007 0.00408 -0.00247 0.00161 2.05451 R65 2.55874 0.00292 0.00699 0.00150 0.00849 2.56723 R66 2.05288 0.00007 0.00408 -0.00247 0.00161 2.05449 R67 2.71278 -0.00447 -0.00368 -0.01106 -0.01475 2.69804 R68 2.05112 -0.00003 0.00391 -0.00267 0.00123 2.05235 R69 2.71295 -0.00442 -0.00367 -0.01106 -0.01473 2.69822 R70 2.05120 -0.00004 0.00394 -0.00274 0.00120 2.05239 R71 6.66605 0.00006 -0.00157 -0.01219 -0.01373 6.65232 R72 6.47238 -0.00015 -0.00153 -0.01467 -0.01620 6.45617 R73 6.70592 -0.00001 -0.00152 -0.00665 -0.00818 6.69773 R74 6.44353 -0.00016 -0.00034 -0.02048 -0.02081 6.42272 R75 6.41242 -0.00034 -0.00204 -0.02139 -0.02345 6.38897 R76 6.66622 0.00006 -0.00157 -0.01228 -0.01382 6.65240 R77 2.05107 -0.00004 0.00390 -0.00270 0.00121 2.05228 R78 2.05108 -0.00004 0.00390 -0.00270 0.00120 2.05228 R79 7.55276 0.00001 0.00076 -0.00424 -0.00351 7.54925 R80 2.05407 0.00005 0.00415 -0.00258 0.00157 2.05564 R81 2.63855 -0.00003 0.00295 -0.00228 0.00067 2.63922 R82 2.63847 -0.00006 0.00295 -0.00229 0.00066 2.63912 R83 2.73081 0.00212 0.00459 0.00291 0.00750 2.73831 R84 2.67439 -0.00348 -0.00112 -0.00926 -0.01038 2.66401 R85 2.67453 -0.00341 -0.00112 -0.00923 -0.01035 2.66418 R86 2.73084 0.00209 0.00459 0.00293 0.00751 2.73836 R87 2.63915 -0.00016 0.00291 -0.00216 0.00075 2.63990 R88 2.67517 -0.00343 -0.00111 -0.00915 -0.01027 2.66490 R89 2.60308 0.00304 0.00620 0.00284 0.00904 2.61212 R90 2.05431 0.00007 0.00417 -0.00253 0.00164 2.05596 R91 2.60303 0.00307 0.00620 0.00281 0.00901 2.61204 R92 2.05432 0.00007 0.00417 -0.00253 0.00164 2.05596 R93 2.63912 -0.00018 0.00292 -0.00213 0.00079 2.63991 R94 2.67515 -0.00355 -0.00112 -0.00913 -0.01025 2.66490 R95 2.05344 0.00010 0.00421 -0.00257 0.00164 2.05508 R96 2.60384 0.00298 0.00617 0.00290 0.00907 2.61291 R97 2.05364 0.00011 0.00423 -0.00252 0.00171 2.05535 R98 2.60379 0.00286 0.00616 0.00298 0.00914 2.61293 R99 2.05366 0.00011 0.00423 -0.00249 0.00173 2.05539 R100 2.73841 -0.00068 0.00116 -0.00271 -0.00155 2.73686 R101 2.71773 -0.00448 -0.00354 -0.01181 -0.01535 2.70238 R102 2.73847 -0.00062 0.00117 -0.00273 -0.00155 2.73692 R103 2.71754 -0.00452 -0.00355 -0.01184 -0.01539 2.70214 R104 2.71840 -0.00453 -0.00351 -0.01175 -0.01526 2.70314 R105 2.55888 0.00297 0.00700 0.00146 0.00846 2.56734 R106 2.05290 0.00007 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-0.00011 -0.00034 -0.00039 -0.00073 3.13670 D112 -0.00233 -0.00006 -0.00016 -0.00056 -0.00073 -0.00306 D113 0.00220 0.00004 -0.00004 0.00099 0.00095 0.00315 D114 -3.13836 0.00006 0.00011 0.00015 0.00027 -3.13809 D115 -3.14071 0.00000 -0.00018 0.00118 0.00100 -3.13971 D116 0.00191 0.00003 -0.00004 0.00035 0.00032 0.00223 D117 3.13790 -0.00007 -0.00023 -0.00030 -0.00054 3.13736 D118 -0.00326 -0.00004 -0.00007 -0.00027 -0.00034 -0.00361 D119 -0.00233 -0.00003 -0.00008 -0.00050 -0.00059 -0.00291 D120 3.13970 0.00000 0.00008 -0.00047 -0.00040 3.13930 D121 -3.13905 0.00009 0.00033 -0.00011 0.00023 -3.13882 D122 0.00113 0.00002 0.00010 -0.00006 0.00004 0.00117 D123 0.00072 0.00005 0.00016 0.00006 0.00023 0.00094 D124 3.14089 -0.00002 -0.00007 0.00012 0.00004 3.14093 D125 0.00127 0.00003 0.00002 0.00024 0.00026 0.00154 D126 -3.14146 -0.00001 -0.00017 0.00097 0.00080 -3.14066 D127 -3.13855 0.00007 0.00019 0.00007 0.00026 -3.13829 D128 0.00190 0.00003 0.00000 0.00080 0.00080 0.00271 D129 -0.00328 -0.00008 -0.00010 -0.00133 -0.00144 -0.00472 D130 -3.14029 0.00002 -0.00001 -0.00105 -0.00106 -3.14135 D131 3.13724 -0.00010 -0.00026 -0.00047 -0.00073 3.13651 D132 0.00024 0.00000 -0.00017 -0.00019 -0.00036 -0.00012 D133 0.00102 0.00001 0.00011 0.00053 0.00063 0.00165 D134 3.13832 -0.00002 0.00017 0.00053 0.00070 3.13902 D135 -3.13952 0.00004 0.00026 -0.00033 -0.00007 -3.13958 D136 -0.00221 0.00000 0.00032 -0.00033 0.00000 -0.00221 D137 -0.00013 0.00001 0.00014 -0.00021 -0.00007 -0.00020 D138 -3.14136 0.00003 0.00018 0.00003 0.00022 -3.14114 D139 3.14102 -0.00003 -0.00003 -0.00023 -0.00026 3.14076 D140 -0.00020 -0.00001 0.00002 0.00001 0.00002 -0.00018 D141 -0.00207 -0.00007 -0.00019 -0.00056 -0.00075 -0.00283 D142 3.13863 -0.00009 -0.00030 -0.00047 -0.00077 3.13786 D143 3.14095 0.00000 0.00004 -0.00062 -0.00057 3.14038 D144 -0.00153 -0.00003 -0.00006 -0.00052 -0.00058 -0.00211 D145 0.00155 0.00004 0.00011 0.00072 0.00083 0.00239 D146 3.13856 -0.00005 0.00003 0.00043 0.00046 3.13902 D147 -3.13886 0.00008 0.00031 -0.00004 0.00028 -3.13859 D148 -0.00186 -0.00002 0.00022 -0.00032 -0.00010 -0.00196 D149 -0.00322 -0.00009 -0.00013 -0.00119 -0.00132 -0.00455 D150 -3.14061 0.00002 -0.00006 -0.00067 -0.00073 -3.14135 D151 3.13720 -0.00013 -0.00032 -0.00044 -0.00077 3.13643 D152 -0.00019 -0.00002 -0.00025 0.00008 -0.00018 -0.00037 D153 -0.00350 -0.00004 -0.00005 -0.00124 -0.00129 -0.00480 D154 3.13879 -0.00003 -0.00012 -0.00056 -0.00069 3.13810 D155 -3.14076 -0.00001 -0.00012 -0.00125 -0.00137 3.14106 D156 0.00154 0.00000 -0.00019 -0.00057 -0.00077 0.00077 D157 0.00190 0.00007 0.00009 0.00070 0.00080 0.00270 D158 -3.13923 0.00010 0.00027 0.00023 0.00050 -3.13872 D159 3.13923 -0.00004 0.00003 0.00019 0.00022 3.13945 D160 -0.00189 -0.00002 0.00020 -0.00028 -0.00008 -0.00197 D161 0.00078 0.00001 0.00006 0.00018 0.00025 0.00103 D162 -3.14126 -0.00002 -0.00010 0.00064 0.00054 -3.14073 D163 -3.13996 0.00003 0.00016 0.00010 0.00027 -3.13969 D164 0.00118 0.00001 0.00000 0.00055 0.00055 0.00173 D165 -3.13971 0.00006 0.00023 0.00013 0.00037 -3.13935 D166 0.00154 0.00003 0.00010 0.00019 0.00030 0.00184 D167 0.00100 0.00004 0.00013 0.00022 0.00035 0.00135 D168 -3.14092 0.00000 0.00000 0.00028 0.00028 -3.14064 D169 0.00307 0.00003 -0.00007 0.00107 0.00101 0.00408 D170 -3.13920 0.00002 0.00000 0.00042 0.00043 -3.13877 D171 -3.13887 0.00001 -0.00011 0.00084 0.00073 -3.13814 D172 0.00204 0.00000 -0.00005 0.00019 0.00015 0.00219 D173 3.14038 -0.00002 -0.00004 -0.00044 -0.00048 3.13990 D174 -0.00170 -0.00001 -0.00001 -0.00020 -0.00022 -0.00192 D175 -0.00085 0.00000 0.00001 -0.00020 -0.00020 -0.00104 D176 3.14026 0.00000 0.00004 0.00003 0.00007 3.14032 D177 3.13784 -0.00009 -0.00030 -0.00058 -0.00088 3.13696 D178 -0.00083 -0.00002 -0.00042 0.00046 0.00004 -0.00078 D179 -0.00329 -0.00006 -0.00013 -0.00105 -0.00117 -0.00446 D180 3.14123 0.00000 -0.00024 -0.00001 -0.00025 3.14098 D181 -0.00121 -0.00003 -0.00013 -0.00053 -0.00065 -0.00186 D182 -3.14159 -0.00002 -0.00009 0.00010 0.00001 -3.14159 D183 3.14073 0.00001 0.00001 -0.00059 -0.00058 3.14015 D184 0.00035 0.00001 0.00004 0.00003 0.00008 0.00042 D185 3.13959 -0.00001 0.00011 -0.00063 -0.00052 3.13907 D186 -0.00705 -0.00003 0.00058 -0.00268 -0.00211 -0.00916 D187 -0.00131 0.00000 0.00004 0.00005 0.00008 -0.00123 D188 3.13523 -0.00002 0.00051 -0.00201 -0.00151 3.13372 D189 -0.00113 0.00000 0.00004 -0.00002 0.00002 -0.00111 D190 3.14079 0.00001 -0.00002 0.00044 0.00042 3.14121 D191 3.14097 -0.00001 0.00001 -0.00026 -0.00025 3.14071 D192 -0.00030 0.00000 -0.00005 0.00020 0.00015 -0.00015 D193 0.00318 0.00007 0.00013 0.00077 0.00090 0.00408 D194 3.14101 0.00004 0.00019 -0.00010 0.00009 3.14109 D195 -3.14143 0.00000 0.00025 -0.00029 -0.00004 -3.14147 D196 -0.00360 -0.00003 0.00031 -0.00116 -0.00085 -0.00445 D197 -0.00066 0.00000 0.00001 -0.00027 -0.00027 -0.00092 D198 -3.14064 -0.00001 0.00014 -0.00085 -0.00071 -3.14135 D199 -3.13704 0.00002 -0.00047 0.00183 0.00136 -3.13568 D200 0.00616 0.00001 -0.00034 0.00125 0.00092 0.00708 D201 0.00193 0.00000 -0.00005 0.00026 0.00022 0.00215 D202 -3.14124 0.00001 -0.00018 0.00082 0.00065 -3.14060 D203 -3.13998 -0.00001 0.00001 -0.00019 -0.00018 -3.14016 D204 0.00003 0.00000 -0.00012 0.00037 0.00025 0.00028 D205 -0.00090 -0.00002 0.00000 0.00003 0.00003 -0.00088 D206 -3.13879 0.00001 -0.00006 0.00090 0.00085 -3.13794 D207 3.13950 -0.00003 -0.00004 -0.00059 -0.00063 3.13887 D208 0.00161 0.00000 -0.00010 0.00028 0.00019 0.00181 Item Value Threshold Converged? Maximum Force 0.004535 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.029909 0.001800 NO RMS Displacement 0.007475 0.001200 NO Predicted change in Energy=-8.621133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087799 -1.498608 -0.772440 2 1 0 0.807715 -0.545748 -1.215462 3 6 0 2.431890 -1.745041 -0.482225 4 6 0 0.093223 -2.441909 -0.503084 5 6 0 2.805149 -3.014556 0.108339 6 6 0 3.440256 -0.795126 -0.745921 7 6 0 -1.265828 -2.198481 -0.790137 8 6 0 0.465764 -3.710363 0.090258 9 6 0 1.810304 -3.957606 0.375687 10 6 0 4.164220 -3.255047 0.395460 11 6 0 -0.545381 -4.654395 0.362283 12 6 0 -2.246241 -3.133970 -0.515352 13 1 0 -1.542364 -1.245414 -1.235342 14 6 0 4.768695 -1.044248 -0.454316 15 1 0 3.156238 0.157663 -1.186938 16 1 0 2.090178 -4.910374 0.819768 17 6 0 -1.874489 -4.400885 0.079845 18 1 0 -0.263850 -5.605945 0.808333 19 6 0 -3.627273 -2.893424 -0.800053 20 6 0 5.142472 -2.314581 0.132336 21 6 0 5.797132 -0.084639 -0.714848 22 1 0 4.442701 -4.209659 0.836856 23 6 0 -2.906961 -5.350825 0.356652 24 6 0 6.522983 -2.550307 0.420904 25 6 0 7.095954 -0.355136 -0.421596 26 6 0 -4.572926 -3.827233 -0.515468 27 1 0 -3.900266 -1.941060 -1.247186 28 1 0 5.508012 0.869394 -1.148387 29 6 0 7.464940 -1.608383 0.154306 30 6 0 -4.206625 -5.076094 0.071806 31 1 0 -2.622418 -6.300647 0.802610 32 1 0 6.798163 -3.506002 0.860111 33 1 0 7.869137 0.380324 -0.623609 34 1 0 -5.618284 -3.632820 -0.736829 35 1 0 8.510514 -1.799075 0.377575 36 1 0 -4.981693 -5.805823 0.286765 37 6 0 -1.810315 3.957573 -0.375746 38 1 0 -2.090190 4.910319 -0.819872 39 6 0 -2.805159 3.014552 -0.108305 40 6 0 -0.465765 3.710330 -0.090354 41 6 0 -2.431893 1.745089 0.482364 42 6 0 -4.164235 3.255013 -0.395440 43 6 0 0.545367 4.654356 -0.362434 44 6 0 -0.093203 2.441894 0.503016 45 6 0 -1.087791 1.498646 0.772517 46 6 0 -3.440260 0.795205 0.746165 47 6 0 1.265865 2.198449 0.789987 48 6 0 1.874478 4.400877 -0.079981 49 1 0 0.263824 5.605888 -0.808518 50 6 0 -5.142476 2.314548 -0.132278 51 1 0 -4.442722 4.209594 -0.836901 52 1 0 -0.807705 0.545815 1.215599 53 6 0 2.246255 3.133973 0.515224 54 1 0 1.542431 1.245359 1.235128 55 6 0 2.906922 5.350854 -0.356766 56 6 0 -4.768690 1.044264 0.454477 57 6 0 -6.522984 2.550213 -0.420914 58 1 0 -3.156249 -0.157526 1.187309 59 6 0 3.627280 2.893505 0.800017 60 6 0 -5.797102 0.084624 0.714999 61 6 0 -7.464920 1.608271 -0.154309 62 6 0 4.206583 5.076189 -0.071844 63 1 0 2.622356 6.300657 -0.802750 64 1 0 -6.798178 3.505874 -0.860187 65 6 0 -7.095918 0.355060 0.421665 66 6 0 4.572904 3.827364 0.515491 67 1 0 3.900289 1.941183 1.247227 68 1 0 -5.507962 -0.869385 1.148579 69 1 0 -8.510490 1.798916 -0.377633 70 1 0 4.981631 5.805949 -0.286775 71 1 0 -7.869085 -0.380422 0.623659 72 1 0 5.618253 3.633023 0.736956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910896 0.0549376 0.0349660 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4511.5705568765 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14091399 A.U. after 16 cycles Convg = 0.8747D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009595 -0.000233333 -0.000120002 2 1 -0.000001757 -0.000243422 -0.000353207 3 6 0.000382882 -0.000036304 0.001243286 4 6 -0.000378674 -0.000040114 0.001246295 5 6 0.000383247 0.000000735 -0.001216749 6 6 -0.001283239 -0.000242721 0.000211856 7 6 0.001271240 -0.000232577 0.000213250 8 6 -0.000383729 -0.000002936 -0.001215581 9 6 -0.000001113 -0.000012446 0.000260072 10 6 -0.001290519 -0.000004878 -0.000072905 11 6 0.001284982 -0.000008196 -0.000078294 12 6 -0.000719925 -0.000041023 0.000002788 13 1 -0.000311820 -0.000244763 -0.000379117 14 6 0.000735115 -0.000022999 0.000003985 15 1 0.000309553 -0.000251149 -0.000364281 16 1 0.000000934 0.000002662 0.000484905 17 6 -0.000735290 -0.000005465 0.000036757 18 1 -0.000300409 -0.000000022 0.000506320 19 6 0.000876891 -0.000293796 0.000976583 20 6 0.000733801 0.000000070 0.000039090 21 6 -0.000947412 -0.000164604 0.000919714 22 1 0.000303439 0.000003251 0.000507402 23 6 0.000891287 -0.000006152 -0.000818922 24 6 -0.000895420 0.000002707 -0.000813479 25 6 0.000877924 -0.000003204 -0.000783199 26 6 -0.000857645 -0.000072721 -0.000711358 27 1 -0.000399806 -0.000253264 -0.000424960 28 1 0.000327579 -0.000192638 -0.000442458 29 6 0.000876086 -0.000004021 0.000785556 30 6 -0.000878789 0.000000933 0.000775496 31 1 -0.000386206 -0.000007246 0.000548280 32 1 0.000389528 -0.000004714 0.000551573 33 1 -0.000554425 0.000010471 0.000071641 34 1 0.000552916 -0.000005360 0.000074680 35 1 -0.000553488 0.000008067 -0.000062696 36 1 0.000554811 -0.000008750 -0.000067294 37 6 0.000002446 0.000012379 -0.000260150 38 1 -0.000001146 -0.000002660 -0.000484910 39 6 -0.000384006 -0.000000742 0.001216523 40 6 0.000382865 0.000002810 0.001216101 41 6 -0.000384014 0.000037468 -0.001243734 42 6 0.001291641 0.000004837 0.000073262 43 6 -0.001284017 0.000008641 0.000077860 44 6 0.000377667 0.000039841 -0.001246248 45 6 0.000010419 0.000234527 0.000119170 46 6 0.001285048 0.000244198 -0.000213261 47 6 -0.001270482 0.000230437 -0.000211278 48 6 0.000734281 0.000005361 -0.000036232 49 1 0.000300344 -0.000000351 -0.000506314 50 6 -0.000734714 0.000000277 -0.000039823 51 1 -0.000303579 -0.000003121 -0.000507410 52 1 0.000001523 0.000243974 0.000352839 53 6 0.000719382 0.000039866 -0.000002698 54 1 0.000311447 0.000240833 0.000380867 55 6 -0.000890762 0.000006320 0.000818726 56 6 -0.000735951 0.000022668 -0.000003378 57 6 0.000895960 -0.000002969 0.000813745 58 1 -0.000309130 0.000253775 0.000363178 59 6 -0.000875877 0.000293972 -0.000976611 60 6 0.000948094 0.000163202 -0.000919019 61 6 -0.000876532 0.000003832 -0.000785972 62 6 0.000878356 -0.000001110 -0.000775058 63 1 0.000386262 0.000007331 -0.000548269 64 1 -0.000389498 0.000004685 -0.000551585 65 6 -0.000878265 0.000003392 0.000783720 66 6 0.000857209 0.000073452 0.000710473 67 1 0.000399739 0.000255025 0.000424071 68 1 -0.000327958 0.000191796 0.000443074 69 1 0.000553513 -0.000007917 0.000062734 70 1 -0.000554768 0.000008624 0.000067252 71 1 0.000554469 -0.000010575 -0.000071749 72 1 -0.000552924 0.000005842 -0.000074926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291641 RMS 0.000546216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000575623 RMS 0.000220095 Search for a local minimum. Step number 3 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-03 DEPred=-8.62D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4892D-01 Trust test= 1.17D+00 RLast= 1.16D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.00604 0.00691 0.00707 0.00716 Eigenvalues --- 0.00732 0.00753 0.00856 0.00916 0.00957 Eigenvalues --- 0.01006 0.01111 0.01124 0.01125 0.01237 Eigenvalues --- 0.01390 0.01454 0.01551 0.01581 0.01608 Eigenvalues --- 0.01646 0.01688 0.01744 0.01765 0.01777 Eigenvalues --- 0.01805 0.01843 0.01847 0.01855 0.01863 Eigenvalues --- 0.01878 0.01880 0.01893 0.01894 0.01904 Eigenvalues --- 0.01917 0.01923 0.01938 0.01949 0.01953 Eigenvalues --- 0.01962 0.01980 0.02012 0.02019 0.02029 Eigenvalues --- 0.02031 0.02042 0.02046 0.02079 0.02081 Eigenvalues --- 0.02097 0.02107 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02222 0.02222 0.02239 0.02239 Eigenvalues --- 0.02246 0.02250 0.02263 0.02265 0.02329 Eigenvalues --- 0.02332 0.02367 0.02367 0.02447 0.02453 Eigenvalues --- 0.02561 0.02563 0.07511 0.07948 0.09224 Eigenvalues --- 0.09491 0.10259 0.10296 0.11443 0.11492 Eigenvalues --- 0.11866 0.12837 0.12975 0.13775 0.14635 Eigenvalues --- 0.14685 0.15155 0.15184 0.15357 0.15899 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16159 0.17501 0.17607 0.19365 0.19371 Eigenvalues --- 0.19501 0.19823 0.20176 0.20516 0.21335 Eigenvalues --- 0.21933 0.21936 0.22028 0.22189 0.22697 Eigenvalues --- 0.22830 0.22865 0.23419 0.23425 0.23619 Eigenvalues --- 0.23629 0.23782 0.23927 0.24590 0.24636 Eigenvalues --- 0.29141 0.29719 0.30015 0.30145 0.30624 Eigenvalues --- 0.30784 0.31151 0.31823 0.32275 0.32326 Eigenvalues --- 0.32602 0.33036 0.33083 0.33644 0.34135 Eigenvalues --- 0.34443 0.34949 0.35089 0.35455 0.35673 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36472 0.36483 0.36504 0.36505 0.36505 Eigenvalues --- 0.36532 0.36534 0.36550 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36649 0.36686 Eigenvalues --- 0.37556 0.37760 0.37866 0.38040 0.38421 Eigenvalues --- 0.38552 0.38759 0.38760 0.38835 0.38856 Eigenvalues --- 0.39131 0.39258 0.39875 0.40350 0.41129 Eigenvalues --- 0.42032 0.42110 0.42260 0.45632 0.45699 Eigenvalues --- 0.46861 0.47071 0.47224 0.47684 0.48055 Eigenvalues --- 0.48141 0.48721 0.49096 0.51299 0.51318 Eigenvalues --- 0.51531 0.51552 0.52708 0.52825 0.55235 Eigenvalues --- 0.55237 0.56715 0.56791 0.57057 0.57309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10655480D-04 EMin= 5.82707779D-03 Quartic linear search produced a step of 0.16912. Iteration 1 RMS(Cart)= 0.00640987 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05508 -0.00051 0.00028 -0.00128 -0.00100 2.05408 R2 2.63990 -0.00022 0.00013 -0.00033 -0.00021 2.63969 R3 2.63991 -0.00024 0.00013 -0.00034 -0.00021 2.63970 R4 7.58334 0.00001 -0.00082 -0.00437 -0.00518 7.57816 R5 7.59216 -0.00007 -0.00067 -0.00390 -0.00457 7.58759 R6 6.47073 -0.00015 -0.00296 -0.01601 -0.01897 6.45176 R7 6.48217 -0.00006 -0.00259 -0.01361 -0.01620 6.46597 R8 6.73199 -0.00001 -0.00181 -0.00889 -0.01070 6.72129 R9 6.47064 -0.00015 -0.00296 -0.01600 -0.01897 6.45167 R10 6.48106 -0.00019 -0.00289 -0.01532 -0.01821 6.46284 R11 2.73831 0.00049 0.00127 0.00097 0.00224 2.74055 R12 2.66490 -0.00053 -0.00174 -0.00046 -0.00220 2.66270 R13 6.72990 -0.00002 -0.00165 -0.00840 -0.01005 6.71985 R14 2.66490 -0.00058 -0.00173 -0.00047 -0.00221 2.66269 R15 2.73835 0.00048 0.00127 0.00097 0.00224 2.74060 R16 6.73232 -0.00001 -0.00182 -0.00892 -0.01074 6.72157 R17 2.63922 -0.00020 0.00011 -0.00029 -0.00018 2.63904 R18 2.66401 -0.00055 -0.00175 -0.00043 -0.00219 2.66182 R19 2.61292 0.00045 0.00153 0.00056 0.00210 2.61501 R20 2.05535 -0.00050 0.00029 -0.00135 -0.00106 2.05429 R21 7.57035 -0.00003 -0.00069 -0.00472 -0.00541 7.56494 R22 6.46106 -0.00024 -0.00318 -0.01713 -0.02031 6.44075 R23 7.56620 -0.00007 -0.00054 -0.00450 -0.00504 7.56116 R24 6.45602 0.00006 -0.00276 -0.01300 -0.01575 6.44027 R25 2.61292 0.00040 0.00155 0.00055 0.00210 2.61502 R26 2.05539 -0.00052 0.00029 -0.00136 -0.00107 2.05432 R27 7.59245 -0.00007 -0.00068 -0.00396 -0.00464 7.58781 R28 7.57083 -0.00003 -0.00072 -0.00483 -0.00555 7.56528 R29 6.48152 -0.00019 -0.00290 -0.01538 -0.01828 6.46324 R30 6.44989 -0.00006 -0.00291 -0.01546 -0.01837 6.43152 R31 2.63912 -0.00022 0.00011 -0.00030 -0.00018 2.63894 R32 2.66418 -0.00053 -0.00175 -0.00043 -0.00218 2.66200 R33 2.05564 -0.00049 0.00027 -0.00126 -0.00100 2.05464 R34 2.61212 0.00045 0.00153 0.00062 0.00215 2.61428 R35 2.05596 -0.00051 0.00028 -0.00134 -0.00106 2.05489 R36 2.61204 0.00046 0.00152 0.00062 0.00215 2.61419 R37 2.05596 -0.00051 0.00028 -0.00134 -0.00106 2.05490 R38 2.73686 -0.00006 -0.00026 0.00016 -0.00010 2.73676 R39 2.70314 -0.00015 -0.00258 0.00094 -0.00164 2.70151 R40 6.70424 0.00000 -0.00174 -0.00954 -0.01128 6.69296 R41 6.73042 -0.00002 -0.00169 -0.00853 -0.01022 6.72020 R42 6.48261 -0.00006 -0.00262 -0.01372 -0.01633 6.46629 R43 6.46179 -0.00024 -0.00323 -0.01728 -0.02051 6.44128 R44 2.73692 -0.00005 -0.00026 0.00015 -0.00011 2.73681 R45 2.70330 -0.00016 -0.00259 0.00093 -0.00167 2.70164 R46 6.69779 0.00002 -0.00140 -0.00844 -0.00984 6.68795 R47 6.44908 -0.00005 -0.00287 -0.01531 -0.01818 6.43090 R48 6.70356 0.00000 -0.00171 -0.00943 -0.01114 6.69242 R49 6.45133 -0.00026 -0.00337 -0.01727 -0.02065 6.43069 R50 2.70238 -0.00014 -0.00260 0.00096 -0.00164 2.70074 R51 2.56839 0.00040 0.00145 0.00048 0.00194 2.57033 R52 2.05403 -0.00051 0.00030 -0.00153 -0.00122 2.05281 R53 7.56640 -0.00007 -0.00055 -0.00452 -0.00506 7.56133 R54 6.45186 -0.00026 -0.00338 -0.01730 -0.02068 6.43118 R55 7.52868 -0.00009 -0.00062 -0.00664 -0.00727 7.52141 R56 6.38909 -0.00005 -0.00395 -0.01724 -0.02119 6.36790 R57 2.70214 -0.00013 -0.00260 0.00096 -0.00164 2.70050 R58 2.56760 0.00037 0.00144 0.00052 0.00195 2.56955 R59 2.05427 -0.00045 0.00033 -0.00150 -0.00116 2.05310 R60 7.52871 -0.00009 -0.00062 -0.00667 -0.00729 7.52142 R61 6.42276 -0.00028 -0.00354 -0.01871 -0.02226 6.40050 R62 7.54962 -0.00013 -0.00061 -0.00615 -0.00677 7.54285 R63 2.56734 0.00039 0.00143 0.00054 0.00197 2.56931 R64 2.05451 -0.00055 0.00027 -0.00148 -0.00121 2.05330 R65 2.56723 0.00038 0.00144 0.00054 0.00198 2.56921 R66 2.05449 -0.00055 0.00027 -0.00148 -0.00121 2.05328 R67 2.69804 -0.00052 -0.00249 -0.00021 -0.00271 2.69533 R68 2.05235 -0.00045 0.00021 -0.00114 -0.00093 2.05143 R69 2.69822 -0.00049 -0.00249 -0.00019 -0.00269 2.69554 R70 2.05239 -0.00046 0.00020 -0.00113 -0.00092 2.05147 R71 6.65232 0.00003 -0.00232 -0.01068 -0.01298 6.63934 R72 6.45617 0.00006 -0.00274 -0.01297 -0.01571 6.44047 R73 6.69773 0.00002 -0.00138 -0.00840 -0.00978 6.68795 R74 6.42272 -0.00028 -0.00352 -0.01863 -0.02216 6.40056 R75 6.38897 -0.00005 -0.00397 -0.01728 -0.02125 6.36772 R76 6.65240 0.00002 -0.00234 -0.01075 -0.01307 6.63933 R77 2.05228 -0.00045 0.00020 -0.00114 -0.00094 2.05134 R78 2.05228 -0.00045 0.00020 -0.00114 -0.00094 2.05135 R79 7.54925 -0.00013 -0.00059 -0.00605 -0.00665 7.54260 R80 2.05564 -0.00049 0.00027 -0.00126 -0.00100 2.05464 R81 2.63922 -0.00020 0.00011 -0.00029 -0.00018 2.63904 R82 2.63912 -0.00022 0.00011 -0.00030 -0.00018 2.63894 R83 2.73831 0.00049 0.00127 0.00097 0.00224 2.74055 R84 2.66401 -0.00055 -0.00176 -0.00043 -0.00219 2.66182 R85 2.66418 -0.00053 -0.00175 -0.00043 -0.00218 2.66200 R86 2.73836 0.00048 0.00127 0.00097 0.00224 2.74060 R87 2.63990 -0.00022 0.00013 -0.00033 -0.00021 2.63969 R88 2.66490 -0.00053 -0.00174 -0.00046 -0.00220 2.66270 R89 2.61212 0.00045 0.00153 0.00063 0.00216 2.61428 R90 2.05596 -0.00051 0.00028 -0.00134 -0.00106 2.05489 R91 2.61204 0.00046 0.00152 0.00062 0.00215 2.61419 R92 2.05596 -0.00051 0.00028 -0.00134 -0.00106 2.05490 R93 2.63991 -0.00024 0.00013 -0.00034 -0.00021 2.63970 R94 2.66490 -0.00058 -0.00173 -0.00047 -0.00221 2.66270 R95 2.05508 -0.00051 0.00028 -0.00128 -0.00100 2.05407 R96 2.61291 0.00045 0.00153 0.00057 0.00210 2.61501 R97 2.05535 -0.00050 0.00029 -0.00135 -0.00106 2.05429 R98 2.61293 0.00040 0.00155 0.00055 0.00209 2.61502 R99 2.05539 -0.00052 0.00029 -0.00136 -0.00107 2.05432 R100 2.73686 -0.00006 -0.00026 0.00016 -0.00010 2.73676 R101 2.70238 -0.00014 -0.00260 0.00096 -0.00163 2.70074 R102 2.73692 -0.00005 -0.00026 0.00015 -0.00011 2.73681 R103 2.70214 -0.00013 -0.00260 0.00096 -0.00164 2.70050 R104 2.70314 -0.00015 -0.00258 0.00094 -0.00164 2.70151 R105 2.56734 0.00039 0.00143 0.00054 0.00197 2.56931 R106 2.05451 -0.00055 0.00027 -0.00148 -0.00121 2.05330 R107 2.70331 -0.00016 -0.00259 0.00092 -0.00167 2.70164 R108 2.56723 0.00039 0.00144 0.00054 0.00198 2.56921 R109 2.05449 -0.00055 0.00027 -0.00148 -0.00121 2.05328 R110 2.56840 0.00040 0.00145 0.00048 0.00194 2.57033 R111 2.05403 -0.00051 0.00030 -0.00153 -0.00122 2.05281 R112 2.56760 0.00038 0.00144 0.00052 0.00195 2.56955 R113 2.05427 -0.00045 0.00033 -0.00150 -0.00116 2.05311 R114 2.69804 -0.00052 -0.00249 -0.00021 -0.00271 2.69533 R115 2.05228 -0.00045 0.00020 -0.00114 -0.00094 2.05134 R116 2.69822 -0.00049 -0.00249 -0.00019 -0.00268 2.69554 R117 2.05228 -0.00045 0.00020 -0.00114 -0.00094 2.05134 R118 2.05235 -0.00045 0.00021 -0.00114 -0.00093 2.05143 R119 2.05239 -0.00046 0.00020 -0.00113 -0.00092 2.05147 A1 2.07944 -0.00014 -0.00019 -0.00058 -0.00077 2.07867 A2 2.07925 -0.00017 -0.00019 -0.00058 -0.00077 2.07848 A3 2.12448 0.00030 0.00038 0.00116 0.00154 2.12602 A4 2.07951 -0.00017 -0.00019 -0.00058 -0.00076 2.07874 A5 2.12976 0.00021 0.00011 0.00097 0.00108 2.13085 A6 2.07392 -0.00004 0.00007 -0.00040 -0.00032 2.07360 A7 2.12977 0.00018 0.00012 0.00096 0.00108 2.13085 A8 2.07944 -0.00013 -0.00020 -0.00055 -0.00076 2.07868 A9 2.07398 -0.00005 0.00008 -0.00041 -0.00033 2.07365 A10 2.07843 -0.00014 -0.00019 -0.00059 -0.00078 2.07764 A11 2.07236 -0.00007 0.00010 -0.00047 -0.00036 2.07199 A12 2.13240 0.00021 0.00009 0.00106 0.00115 2.13355 A13 2.12491 0.00020 0.00018 0.00092 0.00110 2.12601 A14 2.07052 0.00014 0.00038 0.00141 0.00179 2.07231 A15 2.08775 -0.00034 -0.00057 -0.00232 -0.00289 2.08486 A16 2.12480 0.00023 0.00018 0.00091 0.00109 2.12589 A17 2.07100 0.00014 0.00039 0.00140 0.00179 2.07279 A18 2.08738 -0.00037 -0.00057 -0.00231 -0.00288 2.08449 A19 2.07850 -0.00016 -0.00018 -0.00061 -0.00079 2.07771 A20 2.07232 -0.00007 0.00010 -0.00045 -0.00035 2.07197 A21 2.13237 0.00023 0.00008 0.00106 0.00114 2.13351 A22 2.12601 0.00030 0.00038 0.00117 0.00155 2.12756 A23 2.07864 -0.00015 -0.00018 -0.00059 -0.00077 2.07787 A24 2.07853 -0.00015 -0.00020 -0.00058 -0.00078 2.07775 A25 2.12638 0.00021 0.00018 0.00092 0.00110 2.12748 A26 2.07040 0.00020 0.00042 0.00139 0.00181 2.07221 A27 2.08640 -0.00042 -0.00060 -0.00231 -0.00291 2.08349 A28 2.12635 0.00020 0.00018 0.00091 0.00109 2.12744 A29 2.07050 0.00021 0.00043 0.00138 0.00181 2.07231 A30 2.08634 -0.00041 -0.00061 -0.00229 -0.00290 2.08344 A31 2.08462 -0.00016 -0.00028 -0.00047 -0.00074 2.08387 A32 2.13086 0.00011 -0.00006 0.00053 0.00047 2.13133 A33 2.06771 0.00005 0.00033 -0.00006 0.00027 2.06798 A34 2.08450 -0.00016 -0.00027 -0.00049 -0.00076 2.08374 A35 2.13110 0.00015 -0.00007 0.00054 0.00047 2.13157 A36 2.06759 0.00001 0.00033 -0.00005 0.00029 2.06787 A37 2.08430 -0.00015 -0.00027 -0.00050 -0.00076 2.08354 A38 2.13277 0.00013 -0.00011 0.00063 0.00051 2.13328 A39 2.06612 0.00002 0.00038 -0.00013 0.00025 2.06636 A40 2.11126 -0.00005 -0.00035 0.00004 -0.00032 2.11094 A41 2.06201 0.00031 0.00063 0.00238 0.00300 2.06501 A42 2.10991 -0.00026 -0.00028 -0.00241 -0.00269 2.10723 A43 2.08429 -0.00014 -0.00028 -0.00048 -0.00076 2.08353 A44 2.13257 0.00011 -0.00010 0.00063 0.00053 2.13309 A45 2.06633 0.00003 0.00038 -0.00015 0.00023 2.06656 A46 2.11108 -0.00002 -0.00036 0.00004 -0.00032 2.11076 A47 2.06025 0.00036 0.00065 0.00232 0.00297 2.06321 A48 2.11184 -0.00034 -0.00029 -0.00236 -0.00265 2.10919 A49 2.11270 -0.00005 -0.00036 0.00003 -0.00033 2.11237 A50 2.06097 0.00042 0.00067 0.00238 0.00304 2.06401 A51 2.10952 -0.00037 -0.00031 -0.00241 -0.00272 2.10680 A52 2.11240 -0.00004 -0.00036 0.00004 -0.00032 2.11208 A53 2.06100 0.00042 0.00066 0.00239 0.00305 2.06405 A54 2.10978 -0.00038 -0.00030 -0.00243 -0.00273 2.10705 A55 2.10466 0.00001 0.00002 0.00003 0.00005 2.10470 A56 2.10084 -0.00034 -0.00073 -0.00191 -0.00264 2.09820 A57 2.07769 0.00034 0.00071 0.00188 0.00259 2.08028 A58 2.10431 -0.00001 0.00001 0.00005 0.00005 2.10437 A59 2.09905 -0.00025 -0.00068 -0.00185 -0.00252 2.09653 A60 2.07981 0.00026 0.00067 0.00181 0.00247 2.08228 A61 2.10432 0.00001 -0.00001 0.00008 0.00007 2.10439 A62 2.10071 -0.00034 -0.00071 -0.00190 -0.00261 2.09810 A63 2.07815 0.00033 0.00072 0.00182 0.00254 2.08070 A64 2.10427 0.00004 -0.00001 0.00008 0.00007 2.10434 A65 2.10059 -0.00035 -0.00072 -0.00190 -0.00262 2.09797 A66 2.07833 0.00032 0.00073 0.00182 0.00255 2.08088 A67 2.07865 -0.00015 -0.00019 -0.00059 -0.00077 2.07787 A68 2.07853 -0.00015 -0.00020 -0.00058 -0.00078 2.07775 A69 2.12601 0.00030 0.00038 0.00117 0.00155 2.12756 A70 2.07842 -0.00014 -0.00019 -0.00059 -0.00078 2.07764 A71 2.13241 0.00021 0.00009 0.00106 0.00115 2.13355 A72 2.07236 -0.00007 0.00010 -0.00047 -0.00036 2.07199 A73 2.13236 0.00023 0.00008 0.00106 0.00114 2.13350 A74 2.07850 -0.00016 -0.00018 -0.00061 -0.00079 2.07771 A75 2.07232 -0.00007 0.00010 -0.00045 -0.00035 2.07197 A76 2.07951 -0.00017 -0.00019 -0.00058 -0.00076 2.07875 A77 2.07391 -0.00004 0.00007 -0.00040 -0.00032 2.07359 A78 2.12976 0.00021 0.00011 0.00097 0.00108 2.13084 A79 2.12638 0.00021 0.00018 0.00092 0.00110 2.12748 A80 2.07040 0.00020 0.00042 0.00139 0.00181 2.07221 A81 2.08640 -0.00042 -0.00060 -0.00231 -0.00291 2.08349 A82 2.12635 0.00020 0.00018 0.00091 0.00109 2.12744 A83 2.07050 0.00021 0.00043 0.00138 0.00181 2.07231 A84 2.08634 -0.00041 -0.00061 -0.00229 -0.00290 2.08344 A85 2.07943 -0.00013 -0.00020 -0.00055 -0.00075 2.07868 A86 2.07398 -0.00005 0.00008 -0.00041 -0.00033 2.07365 A87 2.12977 0.00018 0.00012 0.00096 0.00108 2.13085 A88 2.12448 0.00030 0.00038 0.00116 0.00154 2.12602 A89 2.07944 -0.00014 -0.00019 -0.00058 -0.00077 2.07867 A90 2.07925 -0.00017 -0.00019 -0.00058 -0.00077 2.07848 A91 2.12492 0.00020 0.00018 0.00091 0.00110 2.12602 A92 2.07052 0.00014 0.00038 0.00141 0.00179 2.07231 A93 2.08774 -0.00034 -0.00057 -0.00232 -0.00289 2.08485 A94 2.12479 0.00023 0.00018 0.00091 0.00109 2.12589 A95 2.07100 0.00014 0.00039 0.00140 0.00179 2.07279 A96 2.08738 -0.00037 -0.00057 -0.00231 -0.00288 2.08450 A97 2.08430 -0.00015 -0.00027 -0.00050 -0.00076 2.08354 A98 2.13276 0.00013 -0.00011 0.00063 0.00052 2.13328 A99 2.06612 0.00002 0.00038 -0.00013 0.00025 2.06637 A100 2.08429 -0.00014 -0.00028 -0.00048 -0.00076 2.08353 A101 2.13257 0.00011 -0.00010 0.00063 0.00052 2.13309 A102 2.06632 0.00003 0.00038 -0.00015 0.00023 2.06656 A103 2.08462 -0.00016 -0.00028 -0.00047 -0.00075 2.08387 A104 2.13086 0.00011 -0.00006 0.00053 0.00047 2.13133 A105 2.06770 0.00005 0.00033 -0.00006 0.00027 2.06798 A106 2.11270 -0.00005 -0.00036 0.00003 -0.00033 2.11237 A107 2.06097 0.00042 0.00067 0.00238 0.00305 2.06401 A108 2.10952 -0.00037 -0.00031 -0.00241 -0.00272 2.10680 A109 2.08450 -0.00016 -0.00027 -0.00049 -0.00076 2.08374 A110 2.13109 0.00015 -0.00007 0.00054 0.00048 2.13157 A111 2.06759 0.00001 0.00033 -0.00005 0.00028 2.06788 A112 2.11240 -0.00004 -0.00036 0.00004 -0.00032 2.11208 A113 2.06100 0.00042 0.00066 0.00239 0.00305 2.06405 A114 2.10978 -0.00038 -0.00030 -0.00243 -0.00273 2.10705 A115 2.11126 -0.00005 -0.00035 0.00004 -0.00032 2.11094 A116 2.06201 0.00031 0.00063 0.00238 0.00300 2.06501 A117 2.10991 -0.00026 -0.00027 -0.00241 -0.00268 2.10723 A118 2.11107 -0.00002 -0.00036 0.00004 -0.00032 2.11076 A119 2.06024 0.00036 0.00065 0.00232 0.00297 2.06321 A120 2.11185 -0.00034 -0.00029 -0.00236 -0.00265 2.10920 A121 2.10432 0.00001 -0.00001 0.00008 0.00007 2.10439 A122 2.10071 -0.00034 -0.00071 -0.00190 -0.00261 2.09810 A123 2.07815 0.00033 0.00072 0.00182 0.00254 2.08070 A124 2.10426 0.00004 -0.00001 0.00008 0.00007 2.10434 A125 2.10059 -0.00035 -0.00072 -0.00190 -0.00262 2.09797 A126 2.07833 0.00032 0.00073 0.00182 0.00255 2.08088 A127 2.10466 0.00001 0.00002 0.00003 0.00005 2.10470 A128 2.10084 -0.00034 -0.00073 -0.00191 -0.00264 2.09821 A129 2.07768 0.00034 0.00071 0.00188 0.00259 2.08028 A130 2.10432 -0.00001 0.00001 0.00005 0.00005 2.10437 A131 2.09905 -0.00025 -0.00068 -0.00185 -0.00252 2.09653 A132 2.07981 0.00026 0.00067 0.00181 0.00247 2.08228 D1 3.14137 0.00004 0.00018 0.00001 0.00019 3.14157 D2 0.00009 0.00002 0.00006 0.00026 0.00032 0.00041 D3 0.00473 0.00001 0.00024 -0.00008 0.00016 0.00489 D4 -3.13655 0.00000 0.00012 0.00016 0.00029 -3.13626 D5 0.00196 0.00000 0.00002 0.00004 0.00006 0.00202 D6 -3.13897 -0.00002 -0.00008 0.00025 0.00017 -3.13880 D7 3.13860 0.00002 -0.00004 0.00013 0.00009 3.13869 D8 -0.00233 0.00001 -0.00014 0.00034 0.00020 -0.00213 D9 -0.00321 -0.00003 -0.00016 -0.00017 -0.00033 -0.00354 D10 3.13964 -0.00005 -0.00016 -0.00019 -0.00035 3.13929 D11 3.13808 -0.00001 -0.00004 -0.00041 -0.00046 3.13762 D12 -0.00225 -0.00003 -0.00005 -0.00043 -0.00048 -0.00273 D13 3.13972 0.00005 0.00000 0.00010 0.00011 3.13983 D14 0.00232 0.00002 -0.00001 0.00004 0.00003 0.00235 D15 -0.00157 0.00003 -0.00011 0.00035 0.00024 -0.00133 D16 -3.13897 0.00000 -0.00012 0.00028 0.00016 -3.13881 D17 -3.13627 0.00000 0.00012 0.00009 0.00021 -3.13606 D18 0.00051 0.00001 0.00002 0.00020 0.00021 0.00072 D19 0.00467 0.00001 0.00022 -0.00012 0.00010 0.00477 D20 3.14144 0.00002 0.00012 -0.00002 0.00010 3.14155 D21 -0.00161 -0.00002 -0.00004 -0.00035 -0.00039 -0.00201 D22 3.13820 0.00000 -0.00004 -0.00031 -0.00036 3.13785 D23 3.14062 -0.00003 -0.00014 -0.00015 -0.00029 3.14033 D24 -0.00276 -0.00001 -0.00014 -0.00011 -0.00025 -0.00300 D25 -0.00069 0.00002 -0.00002 0.00016 0.00014 -0.00055 D26 -3.14073 0.00000 0.00000 0.00003 0.00002 -3.14071 D27 3.13959 0.00004 -0.00002 0.00018 0.00016 3.13975 D28 -0.00045 0.00002 0.00000 0.00004 0.00005 -0.00040 D29 0.00287 0.00000 0.00010 0.00022 0.00032 0.00319 D30 -3.13932 0.00002 0.00007 0.00030 0.00037 -3.13895 D31 -3.13742 -0.00002 0.00009 0.00020 0.00030 -3.13712 D32 0.00358 0.00000 0.00006 0.00029 0.00035 0.00393 D33 0.00471 -0.00001 0.00022 -0.00006 0.00017 0.00488 D34 -3.13821 -0.00001 0.00012 0.00030 0.00042 -3.13779 D35 -3.14112 0.00002 0.00024 0.00002 0.00026 -3.14086 D36 -0.00085 0.00002 0.00014 0.00037 0.00051 -0.00034 D37 -0.00280 0.00000 -0.00013 0.00026 0.00013 -0.00267 D38 3.13856 0.00001 -0.00008 0.00011 0.00004 3.13859 D39 -3.13953 -0.00002 -0.00003 0.00014 0.00011 -3.13942 D40 0.00183 0.00000 0.00002 -0.00001 0.00002 0.00184 D41 0.00309 0.00000 0.00012 0.00010 0.00022 0.00331 D42 -3.14006 0.00002 0.00010 0.00023 0.00034 -3.13972 D43 -3.13666 -0.00002 0.00012 0.00006 0.00018 -3.13647 D44 0.00338 0.00000 0.00010 0.00020 0.00030 0.00368 D45 -0.00099 0.00001 -0.00003 0.00021 0.00018 -0.00081 D46 -3.14095 -0.00001 0.00000 -0.00001 -0.00001 -3.14096 D47 3.13877 0.00003 -0.00003 0.00025 0.00021 3.13898 D48 -0.00119 0.00001 0.00000 0.00003 0.00003 -0.00117 D49 0.00024 0.00002 0.00001 0.00008 0.00009 0.00033 D50 3.14119 0.00002 -0.00004 0.00005 0.00002 3.14121 D51 -3.14075 0.00001 0.00004 -0.00001 0.00003 -3.14071 D52 0.00020 0.00000 0.00000 -0.00003 -0.00004 0.00016 D53 0.00289 0.00000 0.00012 -0.00008 0.00005 0.00293 D54 -3.13779 -0.00002 0.00013 -0.00009 0.00004 -3.13775 D55 -3.14035 0.00001 0.00010 0.00014 0.00024 -3.14011 D56 0.00216 0.00000 0.00010 0.00014 0.00024 0.00240 D57 -0.00102 0.00000 -0.00005 -0.00016 -0.00021 -0.00122 D58 3.13969 0.00001 -0.00005 -0.00015 -0.00020 3.13949 D59 3.14080 -0.00001 -0.00010 -0.00001 -0.00011 3.14068 D60 -0.00168 0.00000 -0.00010 -0.00001 -0.00011 -0.00179 D61 -3.13692 -0.00003 0.00015 -0.00028 -0.00013 -3.13705 D62 0.00076 -0.00004 0.00000 0.00027 0.00027 0.00103 D63 0.00444 -0.00001 0.00020 -0.00043 -0.00022 0.00422 D64 -3.14106 -0.00002 0.00005 0.00013 0.00018 -3.14088 D65 -0.00406 -0.00002 -0.00017 -0.00016 -0.00034 -0.00439 D66 3.13815 -0.00002 -0.00013 -0.00014 -0.00027 3.13789 D67 3.13882 -0.00001 -0.00007 -0.00050 -0.00058 3.13824 D68 -0.00216 -0.00001 -0.00003 -0.00048 -0.00051 -0.00267 D69 -3.13907 0.00002 0.00009 0.00018 0.00027 -3.13880 D70 0.00914 0.00009 0.00036 0.00030 0.00067 0.00981 D71 0.00120 0.00001 -0.00001 0.00053 0.00052 0.00173 D72 -3.13377 0.00009 0.00026 0.00065 0.00092 -3.13285 D73 3.13929 0.00002 -0.00006 0.00035 0.00029 3.13957 D74 -0.00188 0.00001 -0.00005 0.00018 0.00013 -0.00175 D75 -0.00140 0.00001 -0.00006 0.00034 0.00029 -0.00111 D76 3.14062 0.00000 -0.00004 0.00017 0.00013 3.14075 D77 -0.00411 0.00001 -0.00015 0.00054 0.00039 -0.00372 D78 -3.14113 0.00004 -0.00001 0.00050 0.00049 -3.14064 D79 3.14150 0.00002 0.00000 -0.00004 -0.00004 3.14146 D80 0.00448 0.00005 0.00014 -0.00008 0.00007 0.00455 D81 -3.13993 0.00000 0.00008 0.00009 0.00017 -3.13976 D82 0.00189 0.00000 0.00004 0.00020 0.00024 0.00214 D83 0.00102 0.00000 0.00004 0.00006 0.00010 0.00112 D84 -3.14034 0.00000 -0.00001 0.00018 0.00017 -3.14017 D85 0.00092 0.00000 0.00005 -0.00017 -0.00012 0.00080 D86 3.14134 0.00001 0.00012 -0.00026 -0.00014 3.14120 D87 3.13569 -0.00007 -0.00023 -0.00027 -0.00050 3.13519 D88 -0.00707 -0.00006 -0.00016 -0.00036 -0.00052 -0.00759 D89 0.00186 -0.00001 0.00011 -0.00025 -0.00013 0.00172 D90 -3.14159 -0.00001 0.00000 0.00002 0.00002 -3.14156 D91 -3.14017 0.00001 0.00010 -0.00007 0.00003 -3.14015 D92 -0.00043 0.00000 -0.00001 0.00020 0.00018 -0.00025 D93 0.00111 0.00001 0.00000 0.00032 0.00031 0.00142 D94 -3.14120 0.00000 -0.00007 0.00020 0.00012 -3.14108 D95 -3.14073 0.00001 0.00004 0.00020 0.00024 -3.14049 D96 0.00015 0.00000 -0.00002 0.00008 0.00005 0.00020 D97 -0.00213 -0.00001 -0.00004 -0.00027 -0.00031 -0.00244 D98 3.14017 0.00000 0.00003 -0.00015 -0.00012 3.14005 D99 3.14062 -0.00003 -0.00011 -0.00017 -0.00029 3.14033 D100 -0.00026 -0.00001 -0.00004 -0.00005 -0.00010 -0.00036 D101 0.00092 0.00000 -0.00001 -0.00020 -0.00021 0.00071 D102 -3.13885 0.00000 0.00010 -0.00046 -0.00036 -3.13921 D103 3.13799 -0.00003 -0.00015 -0.00017 -0.00033 3.13766 D104 -0.00177 -0.00003 -0.00004 -0.00044 -0.00048 -0.00225 D105 3.14077 0.00000 0.00000 -0.00003 -0.00003 3.14074 D106 0.00049 -0.00002 -0.00001 -0.00005 -0.00006 0.00044 D107 0.00073 -0.00002 0.00002 -0.00017 -0.00015 0.00058 D108 -3.13954 -0.00004 0.00001 -0.00018 -0.00017 -3.13971 D109 -0.00334 0.00000 -0.00011 -0.00020 -0.00031 -0.00365 D110 3.14009 -0.00002 -0.00011 -0.00024 -0.00035 3.13974 D111 3.13670 0.00002 -0.00012 -0.00007 -0.00020 3.13650 D112 -0.00306 0.00000 -0.00012 -0.00011 -0.00023 -0.00329 D113 0.00315 0.00003 0.00016 0.00018 0.00035 0.00350 D114 -3.13809 0.00001 0.00005 0.00041 0.00046 -3.13763 D115 -3.13971 0.00005 0.00017 0.00020 0.00037 -3.13934 D116 0.00223 0.00003 0.00005 0.00043 0.00049 0.00272 D117 3.13736 0.00002 -0.00009 -0.00019 -0.00028 3.13708 D118 -0.00361 0.00000 -0.00006 -0.00028 -0.00034 -0.00395 D119 -0.00291 0.00000 -0.00010 -0.00020 -0.00031 -0.00322 D120 3.13930 -0.00002 -0.00007 -0.00030 -0.00037 3.13893 D121 -3.13882 -0.00003 0.00004 -0.00023 -0.00020 -3.13902 D122 0.00117 -0.00001 0.00001 -0.00002 -0.00002 0.00115 D123 0.00094 -0.00001 0.00004 -0.00020 -0.00016 0.00078 D124 3.14093 0.00001 0.00001 0.00001 0.00002 3.14095 D125 0.00154 0.00002 0.00004 0.00037 0.00041 0.00195 D126 -3.14066 0.00003 0.00014 0.00016 0.00029 -3.14036 D127 -3.13829 0.00000 0.00004 0.00033 0.00038 -3.13791 D128 0.00271 0.00001 0.00014 0.00012 0.00026 0.00297 D129 -0.00472 -0.00002 -0.00024 0.00008 -0.00017 -0.00489 D130 -3.14135 -0.00004 -0.00018 -0.00002 -0.00020 -3.14155 D131 3.13651 0.00000 -0.00012 -0.00016 -0.00029 3.13622 D132 -0.00012 -0.00002 -0.00006 -0.00026 -0.00032 -0.00044 D133 0.00165 -0.00003 0.00011 -0.00037 -0.00026 0.00139 D134 3.13902 0.00000 0.00012 -0.00029 -0.00018 3.13884 D135 -3.13958 -0.00005 -0.00001 -0.00013 -0.00015 -3.13973 D136 -0.00221 -0.00002 0.00000 -0.00006 -0.00006 -0.00227 D137 -0.00020 -0.00003 -0.00001 -0.00009 -0.00010 -0.00030 D138 -3.14114 -0.00002 0.00004 -0.00007 -0.00003 -3.14117 D139 3.14076 -0.00001 -0.00004 0.00001 -0.00004 3.14072 D140 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00014 D141 -0.00283 0.00000 -0.00013 0.00007 -0.00006 -0.00289 D142 3.13786 0.00002 -0.00013 0.00007 -0.00006 3.13780 D143 3.14038 -0.00001 -0.00010 -0.00015 -0.00025 3.14013 D144 -0.00211 0.00000 -0.00010 -0.00015 -0.00025 -0.00236 D145 0.00239 -0.00001 0.00014 -0.00035 -0.00021 0.00218 D146 3.13902 0.00002 0.00008 -0.00025 -0.00018 3.13884 D147 -3.13859 -0.00002 0.00005 -0.00013 -0.00009 -3.13867 D148 -0.00196 0.00000 -0.00002 -0.00004 -0.00005 -0.00201 D149 -0.00455 -0.00001 -0.00022 0.00009 -0.00013 -0.00468 D150 -3.14135 -0.00002 -0.00012 -0.00001 -0.00013 -3.14148 D151 3.13643 0.00000 -0.00013 -0.00012 -0.00026 3.13617 D152 -0.00037 -0.00001 -0.00003 -0.00023 -0.00026 -0.00063 D153 -0.00480 0.00001 -0.00022 0.00008 -0.00014 -0.00494 D154 3.13810 0.00002 -0.00012 -0.00027 -0.00039 3.13771 D155 3.14106 -0.00002 -0.00023 -0.00001 -0.00024 3.14082 D156 0.00077 -0.00002 -0.00013 -0.00036 -0.00049 0.00028 D157 0.00270 0.00000 0.00014 -0.00023 -0.00009 0.00260 D158 -3.13872 -0.00001 0.00009 -0.00006 0.00002 -3.13870 D159 3.13945 0.00002 0.00004 -0.00012 -0.00008 3.13937 D160 -0.00197 0.00000 -0.00001 0.00005 0.00003 -0.00193 D161 0.00103 0.00000 0.00004 0.00015 0.00019 0.00123 D162 -3.14073 0.00001 0.00009 -0.00001 0.00009 -3.14064 D163 -3.13969 -0.00001 0.00004 0.00015 0.00019 -3.13950 D164 0.00173 0.00000 0.00009 -0.00001 0.00008 0.00182 D165 -3.13935 -0.00002 0.00006 -0.00033 -0.00027 -3.13962 D166 0.00184 -0.00001 0.00005 -0.00017 -0.00012 0.00172 D167 0.00135 -0.00001 0.00006 -0.00033 -0.00027 0.00108 D168 -3.14064 0.00000 0.00005 -0.00017 -0.00012 -3.14076 D169 0.00408 0.00002 0.00017 0.00016 0.00033 0.00441 D170 -3.13877 0.00001 0.00007 0.00049 0.00057 -3.13820 D171 -3.13814 0.00002 0.00012 0.00014 0.00026 -3.13788 D172 0.00219 0.00001 0.00003 0.00047 0.00050 0.00269 D173 3.13990 0.00000 -0.00008 -0.00008 -0.00017 3.13974 D174 -0.00192 0.00000 -0.00004 -0.00020 -0.00024 -0.00215 D175 -0.00104 0.00000 -0.00003 -0.00006 -0.00010 -0.00114 D176 3.14032 0.00000 0.00001 -0.00018 -0.00017 3.14016 D177 3.13696 0.00003 -0.00015 0.00028 0.00013 3.13709 D178 -0.00078 0.00004 0.00001 -0.00026 -0.00025 -0.00104 D179 -0.00446 0.00001 -0.00020 0.00044 0.00024 -0.00422 D180 3.14098 0.00002 -0.00004 -0.00010 -0.00014 3.14084 D181 -0.00186 0.00001 -0.00011 0.00025 0.00014 -0.00172 D182 -3.14159 0.00001 0.00000 -0.00003 -0.00002 3.14158 D183 3.14015 0.00000 -0.00010 0.00008 -0.00002 3.14013 D184 0.00042 0.00000 0.00001 -0.00019 -0.00018 0.00024 D185 3.13907 -0.00002 -0.00009 -0.00018 -0.00027 3.13880 D186 -0.00916 -0.00009 -0.00036 -0.00030 -0.00066 -0.00983 D187 -0.00123 -0.00001 0.00001 -0.00053 -0.00052 -0.00174 D188 3.13372 -0.00009 -0.00026 -0.00065 -0.00091 3.13281 D189 -0.00111 -0.00001 0.00000 -0.00031 -0.00031 -0.00142 D190 3.14121 0.00000 0.00007 -0.00019 -0.00012 3.14109 D191 3.14071 -0.00001 -0.00004 -0.00019 -0.00024 3.14047 D192 -0.00015 0.00000 0.00002 -0.00007 -0.00005 -0.00020 D193 0.00408 -0.00001 0.00015 -0.00054 -0.00038 0.00370 D194 3.14109 -0.00004 0.00001 -0.00050 -0.00049 3.14061 D195 -3.14147 -0.00002 -0.00001 0.00003 0.00002 -3.14144 D196 -0.00445 -0.00005 -0.00014 0.00007 -0.00008 -0.00454 D197 -0.00092 0.00000 -0.00004 0.00016 0.00012 -0.00081 D198 -3.14135 -0.00001 -0.00012 0.00026 0.00014 -3.14121 D199 -3.13568 0.00007 0.00023 0.00026 0.00050 -3.13518 D200 0.00708 0.00006 0.00015 0.00036 0.00052 0.00760 D201 0.00215 0.00001 0.00004 0.00027 0.00031 0.00245 D202 -3.14060 0.00003 0.00011 0.00017 0.00028 -3.14031 D203 -3.14016 0.00000 -0.00003 0.00015 0.00012 -3.14005 D204 0.00028 0.00001 0.00004 0.00005 0.00009 0.00037 D205 -0.00088 0.00000 0.00000 0.00019 0.00019 -0.00069 D206 -3.13794 0.00003 0.00014 0.00016 0.00031 -3.13763 D207 3.13887 0.00000 -0.00011 0.00046 0.00035 3.13922 D208 0.00181 0.00003 0.00003 0.00043 0.00047 0.00227 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.025589 0.001800 NO RMS Displacement 0.006422 0.001200 NO Predicted change in Energy=-7.919832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089849 -1.499186 -0.764830 2 1 0 0.808121 -0.545285 -1.203243 3 6 0 2.434782 -1.744149 -0.477811 4 6 0 0.096155 -2.444140 -0.498605 5 6 0 2.810758 -3.016804 0.107154 6 6 0 3.441032 -0.792773 -0.738084 7 6 0 -1.262541 -2.201863 -0.782565 8 6 0 0.471331 -3.715578 0.089565 9 6 0 1.816749 -3.961419 0.371575 10 6 0 4.169565 -3.256283 0.390666 11 6 0 -0.537843 -4.660774 0.358878 12 6 0 -2.242976 -3.139744 -0.510440 13 1 0 -1.542876 -1.248522 -1.223404 14 6 0 4.771514 -1.040713 -0.449534 15 1 0 3.157532 0.161807 -1.174149 16 1 0 2.098284 -4.915299 0.810901 17 6 0 -1.868974 -4.408462 0.079352 18 1 0 -0.256958 -5.613967 0.800437 19 6 0 -3.623725 -2.899552 -0.792448 20 6 0 5.147776 -2.313267 0.130540 21 6 0 5.797349 -0.078685 -0.706536 22 1 0 4.452017 -4.211430 0.826970 23 6 0 -2.899109 -5.360307 0.353846 24 6 0 6.528112 -2.548764 0.415812 25 6 0 7.097941 -0.349169 -0.416338 26 6 0 -4.568538 -3.836443 -0.510312 27 1 0 -3.901086 -1.947258 -1.235450 28 1 0 5.509203 0.877648 -1.134070 29 6 0 7.469100 -1.603570 0.152058 30 6 0 -4.200402 -5.085812 0.071251 31 1 0 -2.615963 -6.311772 0.795612 32 1 0 6.807958 -3.504793 0.849729 33 1 0 7.867532 0.389786 -0.616666 34 1 0 -5.613225 -3.640276 -0.730894 35 1 0 8.514137 -1.796439 0.373550 36 1 0 -4.972075 -5.818649 0.285345 37 6 0 -1.816768 3.961390 -0.371624 38 1 0 -2.098312 4.915245 -0.810996 39 6 0 -2.810772 3.016794 -0.107116 40 6 0 -0.471340 3.715560 -0.089649 41 6 0 -2.434778 1.744187 0.477942 42 6 0 -4.169584 3.256238 -0.390635 43 6 0 0.537818 4.660753 -0.359025 44 6 0 -0.096138 2.444146 0.498559 45 6 0 -1.089834 1.499230 0.764913 46 6 0 -3.441021 0.792830 0.738309 47 6 0 1.262574 2.201865 0.782448 48 6 0 1.868955 4.408471 -0.079500 49 1 0 0.256917 5.613924 -0.800618 50 6 0 -5.147779 2.313219 -0.130463 51 1 0 -4.452049 4.211354 -0.826997 52 1 0 -0.808097 0.545360 1.203386 53 6 0 2.242987 3.139768 0.510309 54 1 0 1.542937 1.248517 1.223257 55 6 0 2.899064 5.360342 -0.353998 56 6 0 -4.771500 1.040711 0.449702 57 6 0 -6.528116 2.548660 -0.415782 58 1 0 -3.157517 -0.161700 1.174478 59 6 0 3.623736 2.899637 0.792362 60 6 0 -5.797308 0.078657 0.706713 61 6 0 -7.469081 1.603447 -0.152008 62 6 0 4.200358 5.085904 -0.071359 63 1 0 2.615893 6.311789 -0.795789 64 1 0 -6.807980 3.504655 -0.849759 65 6 0 -7.097898 0.349083 0.416455 66 6 0 4.568521 3.836564 0.510250 67 1 0 3.901117 1.947373 1.235415 68 1 0 -5.509140 -0.877652 1.134288 69 1 0 -8.514117 1.796272 -0.373542 70 1 0 4.972010 5.818764 -0.285446 71 1 0 -7.867472 -0.389891 0.616782 72 1 0 5.613205 3.640455 0.730893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0909094 0.0549317 0.0349226 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4510.5698994811 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14101906 A.U. after 10 cycles Convg = 0.4749D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010269 -0.000223174 0.000046664 2 1 -0.000003606 -0.000234854 0.000050132 3 6 -0.000101391 -0.000043426 0.000134190 4 6 0.000118758 -0.000046766 0.000134232 5 6 -0.000112984 -0.000000755 -0.000108263 6 6 0.000097258 -0.000234041 0.000137288 7 6 -0.000119299 -0.000237069 0.000136825 8 6 0.000110316 -0.000002031 -0.000109227 9 6 -0.000001616 -0.000002968 0.000092554 10 6 0.000113612 -0.000000654 0.000010515 11 6 -0.000117405 -0.000003357 0.000008882 12 6 0.000298084 -0.000055948 0.000032683 13 1 -0.000089480 -0.000233707 0.000035520 14 6 -0.000280473 -0.000046715 0.000031593 15 1 0.000082108 -0.000245347 0.000048127 16 1 0.000002099 -0.000001904 0.000090503 17 6 0.000293205 -0.000002599 -0.000008582 18 1 -0.000075661 -0.000004308 0.000101446 19 6 -0.000179977 -0.000271575 0.000290214 20 6 -0.000296654 -0.000000972 -0.000006896 21 6 0.000119955 -0.000168021 0.000245974 22 1 0.000079972 0.000000442 0.000102325 23 6 -0.000176028 -0.000002923 -0.000120333 24 6 0.000171926 0.000006510 -0.000117702 25 6 -0.000043331 -0.000002511 0.000203300 26 6 0.000052807 -0.000065688 0.000251582 27 1 -0.000116644 -0.000241903 0.000011223 28 1 0.000043683 -0.000159471 -0.000025380 29 6 -0.000053568 -0.000000127 -0.000203189 30 6 0.000049752 0.000000432 -0.000213978 31 1 -0.000101587 -0.000006753 0.000127103 32 1 0.000105055 -0.000002257 0.000128743 33 1 -0.000138450 0.000003364 0.000027748 34 1 0.000141020 -0.000016785 0.000044659 35 1 -0.000137418 0.000005441 -0.000024511 36 1 0.000138342 -0.000005699 -0.000027964 37 6 0.000001950 0.000002945 -0.000092575 38 1 -0.000002208 0.000001915 -0.000090499 39 6 0.000112890 0.000000859 0.000108181 40 6 -0.000110423 0.000001969 0.000109403 41 6 0.000100998 0.000044205 -0.000134550 42 6 -0.000113266 0.000000439 -0.000010376 43 6 0.000117706 0.000003699 -0.000009067 44 6 -0.000119139 0.000046424 -0.000134075 45 6 0.000010221 0.000224025 -0.000047271 46 6 -0.000096571 0.000235099 -0.000138275 47 6 0.000119407 0.000235549 -0.000135418 48 6 -0.000293553 0.000002385 0.000008776 49 1 0.000075632 0.000004018 -0.000101436 50 6 0.000296343 0.000001019 0.000006646 51 1 -0.000080020 -0.000000276 -0.000102327 52 1 0.000003493 0.000235411 -0.000050443 53 6 -0.000298226 0.000055345 -0.000032517 54 1 0.000089327 0.000231116 -0.000034405 55 6 0.000176255 0.000002961 0.000120268 56 6 0.000280208 0.000046562 -0.000031300 57 6 -0.000171703 -0.000006467 0.000117772 58 1 -0.000081771 0.000247227 -0.000048946 59 6 0.000180347 0.000271555 -0.000290271 60 6 -0.000119743 0.000167090 -0.000245292 61 6 0.000053408 0.000000099 0.000203029 62 6 -0.000049930 -0.000000277 0.000214165 63 1 0.000101613 0.000006798 -0.000127091 64 1 -0.000105041 0.000002219 -0.000128750 65 6 0.000043202 0.000002486 -0.000203107 66 6 -0.000052911 0.000066090 -0.000252095 67 1 0.000116763 0.000242747 -0.000011671 68 1 -0.000043855 0.000158899 0.000025811 69 1 0.000137429 -0.000005435 0.000024529 70 1 -0.000138331 0.000005615 0.000027950 71 1 0.000138485 -0.000003420 -0.000027789 72 1 -0.000141093 0.000017222 -0.000044979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298226 RMS 0.000128315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000235378 RMS 0.000068950 Search for a local minimum. Step number 4 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-04 DEPred=-7.92D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 9.41D-02 DXNew= 8.4853D-01 2.8219D-01 Trust test= 1.33D+00 RLast= 9.41D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00386 0.00583 0.00622 0.00702 0.00707 Eigenvalues --- 0.00729 0.00753 0.00858 0.00918 0.00959 Eigenvalues --- 0.01009 0.01115 0.01128 0.01129 0.01241 Eigenvalues --- 0.01394 0.01458 0.01554 0.01583 0.01609 Eigenvalues --- 0.01648 0.01690 0.01745 0.01767 0.01778 Eigenvalues --- 0.01806 0.01844 0.01847 0.01855 0.01863 Eigenvalues --- 0.01879 0.01882 0.01893 0.01895 0.01905 Eigenvalues --- 0.01918 0.01924 0.01939 0.01948 0.01953 Eigenvalues --- 0.01961 0.01979 0.02011 0.02018 0.02028 Eigenvalues --- 0.02031 0.02042 0.02046 0.02079 0.02081 Eigenvalues --- 0.02096 0.02107 0.02155 0.02161 0.02184 Eigenvalues --- 0.02194 0.02220 0.02220 0.02239 0.02239 Eigenvalues --- 0.02246 0.02249 0.02263 0.02264 0.02329 Eigenvalues --- 0.02332 0.02366 0.02367 0.02446 0.02452 Eigenvalues --- 0.02560 0.02562 0.07467 0.07852 0.09145 Eigenvalues --- 0.09434 0.10212 0.10242 0.11367 0.11436 Eigenvalues --- 0.11837 0.12792 0.12928 0.13692 0.14591 Eigenvalues --- 0.14616 0.15072 0.15141 0.15428 0.15827 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16066 0.17426 0.17552 0.19296 0.19297 Eigenvalues --- 0.19417 0.19753 0.20097 0.20852 0.21302 Eigenvalues --- 0.21932 0.21936 0.22024 0.22185 0.22685 Eigenvalues --- 0.22836 0.22851 0.23418 0.23429 0.23624 Eigenvalues --- 0.23627 0.23925 0.23989 0.24602 0.24634 Eigenvalues --- 0.29085 0.29690 0.29854 0.30304 0.30667 Eigenvalues --- 0.30865 0.31716 0.32167 0.32238 0.32337 Eigenvalues --- 0.32894 0.33015 0.33474 0.34108 0.34139 Eigenvalues --- 0.34655 0.35065 0.35440 0.35532 0.35751 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36477 0.36478 0.36504 0.36505 0.36505 Eigenvalues --- 0.36527 0.36531 0.36552 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36649 0.36690 Eigenvalues --- 0.37547 0.37750 0.37889 0.38037 0.38417 Eigenvalues --- 0.38553 0.38755 0.38759 0.38813 0.38852 Eigenvalues --- 0.39109 0.39235 0.39871 0.40751 0.42033 Eigenvalues --- 0.42108 0.42260 0.42665 0.45636 0.45712 Eigenvalues --- 0.46861 0.47070 0.47240 0.47696 0.48074 Eigenvalues --- 0.48138 0.48695 0.49091 0.51316 0.51382 Eigenvalues --- 0.51531 0.51729 0.52691 0.52956 0.55234 Eigenvalues --- 0.55236 0.56714 0.56833 0.57057 0.57575 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.06403266D-06. DIIS coeffs: 1.53630 -0.53630 Iteration 1 RMS(Cart)= 0.00778598 RMS(Int)= 0.00003927 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05408 -0.00009 -0.00054 0.00008 -0.00046 2.05361 R2 2.63969 -0.00015 -0.00011 -0.00031 -0.00042 2.63927 R3 2.63970 -0.00016 -0.00011 -0.00032 -0.00043 2.63927 R4 7.57816 -0.00003 -0.00278 -0.00859 -0.01137 7.56679 R5 7.58759 -0.00005 -0.00245 -0.00698 -0.00944 7.57815 R6 6.45176 -0.00013 -0.01018 -0.01894 -0.02912 6.42264 R7 6.46597 -0.00007 -0.00869 -0.01628 -0.02496 6.44101 R8 6.72129 -0.00005 -0.00574 -0.01202 -0.01776 6.70353 R9 6.45167 -0.00013 -0.01017 -0.01894 -0.02911 6.42256 R10 6.46284 -0.00013 -0.00977 -0.01699 -0.02676 6.43609 R11 2.74055 0.00002 0.00120 0.00009 0.00129 2.74185 R12 2.66270 -0.00002 -0.00118 -0.00001 -0.00119 2.66151 R13 6.71985 -0.00005 -0.00539 -0.01186 -0.01725 6.70260 R14 2.66269 -0.00001 -0.00118 0.00002 -0.00116 2.66154 R15 2.74060 0.00002 0.00120 0.00009 0.00129 2.74189 R16 6.72157 -0.00005 -0.00576 -0.01207 -0.01783 6.70374 R17 2.63904 -0.00015 -0.00010 -0.00031 -0.00040 2.63864 R18 2.66182 0.00000 -0.00117 0.00002 -0.00116 2.66067 R19 2.61501 -0.00024 0.00112 -0.00058 0.00055 2.61556 R20 2.05429 -0.00009 -0.00057 0.00005 -0.00052 2.05377 R21 7.56494 -0.00005 -0.00290 -0.00922 -0.01211 7.55282 R22 6.44075 -0.00017 -0.01089 -0.01958 -0.03048 6.41027 R23 7.56116 -0.00005 -0.00271 -0.00767 -0.01038 7.55077 R24 6.44027 -0.00005 -0.00845 -0.01672 -0.02516 6.41511 R25 2.61502 -0.00023 0.00112 -0.00057 0.00056 2.61557 R26 2.05432 -0.00010 -0.00057 0.00004 -0.00053 2.05379 R27 7.58781 -0.00005 -0.00249 -0.00703 -0.00952 7.57829 R28 7.56528 -0.00005 -0.00297 -0.00930 -0.01227 7.55301 R29 6.46324 -0.00013 -0.00980 -0.01705 -0.02686 6.43638 R30 6.43152 -0.00009 -0.00985 -0.01941 -0.02926 6.40225 R31 2.63894 -0.00015 -0.00010 -0.00031 -0.00040 2.63853 R32 2.66200 0.00000 -0.00117 0.00001 -0.00115 2.66085 R33 2.05464 -0.00009 -0.00053 0.00003 -0.00050 2.05414 R34 2.61428 -0.00023 0.00116 -0.00057 0.00058 2.61486 R35 2.05489 -0.00010 -0.00057 0.00001 -0.00056 2.05433 R36 2.61419 -0.00023 0.00115 -0.00058 0.00057 2.61476 R37 2.05490 -0.00010 -0.00057 0.00000 -0.00057 2.05433 R38 2.73676 -0.00002 -0.00005 -0.00010 -0.00015 2.73661 R39 2.70151 0.00013 -0.00088 0.00014 -0.00074 2.70076 R40 6.69296 -0.00004 -0.00605 -0.01295 -0.01899 6.67397 R41 6.72020 -0.00005 -0.00548 -0.01197 -0.01745 6.70274 R42 6.46629 -0.00007 -0.00876 -0.01637 -0.02512 6.44116 R43 6.44128 -0.00017 -0.01100 -0.01972 -0.03072 6.41055 R44 2.73681 -0.00002 -0.00006 -0.00011 -0.00017 2.73664 R45 2.70164 0.00011 -0.00089 0.00009 -0.00081 2.70083 R46 6.68795 -0.00003 -0.00528 -0.01252 -0.01779 6.67015 R47 6.43090 -0.00008 -0.00975 -0.01928 -0.02903 6.40187 R48 6.69242 -0.00004 -0.00598 -0.01286 -0.01883 6.67359 R49 6.43069 -0.00017 -0.01107 -0.01813 -0.02920 6.40148 R50 2.70074 0.00012 -0.00088 0.00010 -0.00078 2.69997 R51 2.57033 -0.00019 0.00104 -0.00040 0.00064 2.57097 R52 2.05281 -0.00010 -0.00066 -0.00005 -0.00070 2.05211 R53 7.56133 -0.00005 -0.00272 -0.00768 -0.01040 7.55093 R54 6.43118 -0.00017 -0.01109 -0.01818 -0.02928 6.40190 R55 7.52141 -0.00007 -0.00390 -0.01048 -0.01438 7.50704 R56 6.36790 -0.00009 -0.01136 -0.02045 -0.03181 6.33608 R57 2.70050 0.00012 -0.00088 0.00009 -0.00079 2.69971 R58 2.56955 -0.00021 0.00105 -0.00040 0.00065 2.57020 R59 2.05310 -0.00009 -0.00062 -0.00005 -0.00067 2.05244 R60 7.52142 -0.00007 -0.00391 -0.01052 -0.01443 7.50699 R61 6.40050 -0.00018 -0.01194 -0.02079 -0.03273 6.36777 R62 7.54285 -0.00007 -0.00363 -0.00835 -0.01200 7.53085 R63 2.56931 -0.00022 0.00106 -0.00042 0.00063 2.56994 R64 2.05330 -0.00013 -0.00065 -0.00008 -0.00072 2.05258 R65 2.56921 -0.00021 0.00106 -0.00041 0.00065 2.56986 R66 2.05328 -0.00013 -0.00065 -0.00007 -0.00072 2.05256 R67 2.69533 0.00013 -0.00145 0.00035 -0.00110 2.69423 R68 2.05143 -0.00011 -0.00050 -0.00007 -0.00057 2.05086 R69 2.69554 0.00014 -0.00144 0.00035 -0.00109 2.69445 R70 2.05147 -0.00011 -0.00050 -0.00006 -0.00056 2.05091 R71 6.63934 -0.00005 -0.00696 -0.01367 -0.02061 6.61873 R72 6.44047 -0.00005 -0.00842 -0.01672 -0.02513 6.41533 R73 6.68795 -0.00003 -0.00525 -0.01249 -0.01773 6.67023 R74 6.40056 -0.00018 -0.01188 -0.02074 -0.03263 6.36793 R75 6.36772 -0.00009 -0.01139 -0.02047 -0.03187 6.33585 R76 6.63933 -0.00005 -0.00701 -0.01375 -0.02074 6.61859 R77 2.05134 -0.00011 -0.00050 -0.00007 -0.00057 2.05077 R78 2.05135 -0.00011 -0.00050 -0.00007 -0.00057 2.05077 R79 7.54260 -0.00007 -0.00357 -0.00823 -0.01182 7.53079 R80 2.05464 -0.00009 -0.00053 0.00003 -0.00050 2.05414 R81 2.63904 -0.00015 -0.00009 -0.00031 -0.00040 2.63864 R82 2.63894 -0.00015 -0.00010 -0.00031 -0.00041 2.63853 R83 2.74055 0.00002 0.00120 0.00009 0.00129 2.74185 R84 2.66182 0.00000 -0.00117 0.00002 -0.00116 2.66067 R85 2.66200 0.00000 -0.00117 0.00002 -0.00115 2.66085 R86 2.74060 0.00002 0.00120 0.00009 0.00129 2.74189 R87 2.63969 -0.00015 -0.00011 -0.00031 -0.00042 2.63927 R88 2.66270 -0.00002 -0.00118 -0.00001 -0.00119 2.66151 R89 2.61428 -0.00023 0.00116 -0.00057 0.00059 2.61486 R90 2.05489 -0.00010 -0.00057 0.00001 -0.00056 2.05433 R91 2.61419 -0.00023 0.00115 -0.00058 0.00057 2.61476 R92 2.05490 -0.00010 -0.00057 0.00000 -0.00057 2.05433 R93 2.63970 -0.00016 -0.00011 -0.00032 -0.00043 2.63927 R94 2.66270 -0.00001 -0.00118 0.00002 -0.00116 2.66154 R95 2.05407 -0.00009 -0.00054 0.00008 -0.00046 2.05361 R96 2.61501 -0.00024 0.00113 -0.00058 0.00055 2.61556 R97 2.05429 -0.00009 -0.00057 0.00005 -0.00052 2.05377 R98 2.61502 -0.00023 0.00112 -0.00057 0.00055 2.61558 R99 2.05432 -0.00010 -0.00057 0.00004 -0.00053 2.05379 R100 2.73676 -0.00002 -0.00005 -0.00010 -0.00015 2.73661 R101 2.70074 0.00012 -0.00088 0.00010 -0.00078 2.69997 R102 2.73681 -0.00002 -0.00006 -0.00011 -0.00017 2.73664 R103 2.70050 0.00012 -0.00088 0.00009 -0.00079 2.69971 R104 2.70151 0.00013 -0.00088 0.00014 -0.00074 2.70076 R105 2.56931 -0.00022 0.00105 -0.00042 0.00063 2.56994 R106 2.05330 -0.00013 -0.00065 -0.00008 -0.00072 2.05258 R107 2.70164 0.00011 -0.00089 0.00009 -0.00081 2.70083 R108 2.56921 -0.00021 0.00106 -0.00041 0.00065 2.56986 R109 2.05328 -0.00013 -0.00065 -0.00007 -0.00072 2.05256 R110 2.57033 -0.00019 0.00104 -0.00040 0.00064 2.57097 R111 2.05281 -0.00010 -0.00065 -0.00005 -0.00070 2.05211 R112 2.56955 -0.00021 0.00105 -0.00040 0.00065 2.57020 R113 2.05311 -0.00009 -0.00062 -0.00005 -0.00067 2.05244 R114 2.69533 0.00013 -0.00145 0.00035 -0.00110 2.69423 R115 2.05134 -0.00011 -0.00050 -0.00007 -0.00057 2.05077 R116 2.69554 0.00014 -0.00144 0.00035 -0.00109 2.69445 R117 2.05134 -0.00011 -0.00050 -0.00007 -0.00057 2.05077 R118 2.05143 -0.00011 -0.00050 -0.00007 -0.00057 2.05086 R119 2.05147 -0.00011 -0.00050 -0.00006 -0.00056 2.05091 A1 2.07867 0.00000 -0.00041 0.00007 -0.00034 2.07834 A2 2.07848 -0.00001 -0.00041 0.00007 -0.00034 2.07814 A3 2.12602 0.00001 0.00083 -0.00015 0.00068 2.12670 A4 2.07874 0.00000 -0.00041 0.00008 -0.00033 2.07841 A5 2.13085 0.00002 0.00058 -0.00013 0.00045 2.13129 A6 2.07360 -0.00002 -0.00017 0.00006 -0.00012 2.07348 A7 2.13085 0.00002 0.00058 -0.00012 0.00046 2.13131 A8 2.07868 0.00000 -0.00041 0.00008 -0.00032 2.07836 A9 2.07365 -0.00002 -0.00017 0.00003 -0.00014 2.07351 A10 2.07764 -0.00001 -0.00042 0.00006 -0.00036 2.07728 A11 2.07199 -0.00003 -0.00020 0.00002 -0.00018 2.07181 A12 2.13355 0.00004 0.00062 -0.00007 0.00054 2.13409 A13 2.12601 -0.00001 0.00059 -0.00025 0.00034 2.12635 A14 2.07231 0.00006 0.00096 0.00051 0.00147 2.07377 A15 2.08486 -0.00005 -0.00155 -0.00026 -0.00181 2.08305 A16 2.12589 -0.00001 0.00059 -0.00024 0.00035 2.12624 A17 2.07279 0.00006 0.00096 0.00050 0.00146 2.07425 A18 2.08449 -0.00005 -0.00155 -0.00026 -0.00181 2.08269 A19 2.07771 -0.00001 -0.00042 0.00005 -0.00037 2.07734 A20 2.07197 -0.00003 -0.00019 0.00003 -0.00016 2.07181 A21 2.13351 0.00004 0.00061 -0.00008 0.00053 2.13404 A22 2.12756 0.00001 0.00083 -0.00012 0.00071 2.12827 A23 2.07787 -0.00001 -0.00041 0.00005 -0.00036 2.07751 A24 2.07775 0.00000 -0.00042 0.00007 -0.00034 2.07741 A25 2.12748 -0.00001 0.00059 -0.00024 0.00035 2.12784 A26 2.07221 0.00009 0.00097 0.00048 0.00145 2.07366 A27 2.08349 -0.00008 -0.00156 -0.00024 -0.00180 2.08169 A28 2.12744 -0.00001 0.00059 -0.00023 0.00036 2.12780 A29 2.07231 0.00008 0.00097 0.00045 0.00142 2.07373 A30 2.08344 -0.00007 -0.00155 -0.00023 -0.00178 2.08166 A31 2.08387 0.00003 -0.00040 0.00021 -0.00019 2.08368 A32 2.13133 -0.00001 0.00025 -0.00023 0.00002 2.13136 A33 2.06798 -0.00002 0.00015 0.00002 0.00017 2.06815 A34 2.08374 0.00003 -0.00041 0.00021 -0.00020 2.08354 A35 2.13157 -0.00002 0.00025 -0.00029 -0.00004 2.13154 A36 2.06787 -0.00001 0.00015 0.00008 0.00023 2.06811 A37 2.08354 0.00004 -0.00041 0.00019 -0.00021 2.08332 A38 2.13328 -0.00002 0.00028 -0.00021 0.00007 2.13335 A39 2.06636 -0.00002 0.00013 0.00001 0.00014 2.06651 A40 2.11094 -0.00001 -0.00017 -0.00007 -0.00024 2.11070 A41 2.06501 0.00008 0.00161 0.00051 0.00211 2.06713 A42 2.10723 -0.00007 -0.00144 -0.00044 -0.00188 2.10535 A43 2.08353 0.00004 -0.00041 0.00020 -0.00020 2.08333 A44 2.13309 -0.00001 0.00028 -0.00018 0.00010 2.13319 A45 2.06656 -0.00002 0.00012 -0.00003 0.00010 2.06666 A46 2.11076 0.00000 -0.00017 -0.00008 -0.00025 2.11051 A47 2.06321 0.00008 0.00159 0.00037 0.00196 2.06518 A48 2.10919 -0.00008 -0.00142 -0.00029 -0.00171 2.10748 A49 2.11237 0.00000 -0.00017 -0.00004 -0.00021 2.11216 A50 2.06401 0.00011 0.00163 0.00046 0.00209 2.06610 A51 2.10680 -0.00010 -0.00146 -0.00042 -0.00188 2.10492 A52 2.11208 0.00000 -0.00017 -0.00005 -0.00022 2.11186 A53 2.06405 0.00011 0.00163 0.00048 0.00211 2.06616 A54 2.10705 -0.00011 -0.00146 -0.00043 -0.00189 2.10516 A55 2.10470 0.00001 0.00003 0.00001 0.00004 2.10474 A56 2.09820 -0.00010 -0.00141 -0.00046 -0.00187 2.09633 A57 2.08028 0.00009 0.00139 0.00045 0.00184 2.08211 A58 2.10437 0.00002 0.00003 0.00005 0.00007 2.10444 A59 2.09653 -0.00007 -0.00135 -0.00047 -0.00181 2.09472 A60 2.08228 0.00005 0.00132 0.00042 0.00174 2.08402 A61 2.10439 0.00002 0.00004 0.00006 0.00010 2.10449 A62 2.09810 -0.00010 -0.00140 -0.00049 -0.00189 2.09621 A63 2.08070 0.00008 0.00136 0.00043 0.00179 2.08249 A64 2.10434 0.00003 0.00004 0.00003 0.00007 2.10440 A65 2.09797 -0.00010 -0.00141 -0.00047 -0.00187 2.09609 A66 2.08088 0.00008 0.00137 0.00044 0.00181 2.08269 A67 2.07787 -0.00001 -0.00042 0.00005 -0.00036 2.07751 A68 2.07775 0.00000 -0.00042 0.00007 -0.00034 2.07741 A69 2.12756 0.00001 0.00083 -0.00012 0.00071 2.12827 A70 2.07764 -0.00001 -0.00042 0.00006 -0.00036 2.07728 A71 2.13355 0.00004 0.00061 -0.00008 0.00054 2.13410 A72 2.07199 -0.00003 -0.00020 0.00002 -0.00018 2.07181 A73 2.13350 0.00004 0.00061 -0.00008 0.00054 2.13404 A74 2.07771 -0.00001 -0.00042 0.00005 -0.00037 2.07734 A75 2.07197 -0.00003 -0.00019 0.00003 -0.00016 2.07181 A76 2.07875 0.00000 -0.00041 0.00008 -0.00033 2.07841 A77 2.07359 -0.00002 -0.00017 0.00006 -0.00011 2.07348 A78 2.13084 0.00002 0.00058 -0.00013 0.00045 2.13129 A79 2.12748 -0.00001 0.00059 -0.00024 0.00035 2.12784 A80 2.07221 0.00009 0.00097 0.00048 0.00145 2.07366 A81 2.08349 -0.00008 -0.00156 -0.00024 -0.00180 2.08169 A82 2.12744 -0.00001 0.00059 -0.00022 0.00036 2.12780 A83 2.07231 0.00008 0.00097 0.00045 0.00142 2.07373 A84 2.08344 -0.00007 -0.00155 -0.00023 -0.00178 2.08166 A85 2.07868 0.00000 -0.00040 0.00009 -0.00032 2.07836 A86 2.07365 -0.00002 -0.00018 0.00003 -0.00014 2.07351 A87 2.13085 0.00002 0.00058 -0.00012 0.00046 2.13131 A88 2.12602 0.00001 0.00082 -0.00015 0.00068 2.12670 A89 2.07867 0.00000 -0.00041 0.00007 -0.00034 2.07833 A90 2.07848 -0.00001 -0.00041 0.00007 -0.00034 2.07814 A91 2.12602 -0.00001 0.00059 -0.00025 0.00034 2.12636 A92 2.07231 0.00006 0.00096 0.00051 0.00147 2.07378 A93 2.08485 -0.00005 -0.00155 -0.00026 -0.00181 2.08305 A94 2.12589 -0.00001 0.00059 -0.00024 0.00035 2.12623 A95 2.07279 0.00006 0.00096 0.00050 0.00146 2.07425 A96 2.08450 -0.00005 -0.00155 -0.00026 -0.00181 2.08269 A97 2.08354 0.00004 -0.00041 0.00019 -0.00021 2.08333 A98 2.13328 -0.00002 0.00028 -0.00021 0.00007 2.13335 A99 2.06637 -0.00002 0.00013 0.00001 0.00014 2.06651 A100 2.08353 0.00004 -0.00041 0.00020 -0.00020 2.08333 A101 2.13309 -0.00001 0.00028 -0.00018 0.00010 2.13320 A102 2.06656 -0.00002 0.00013 -0.00002 0.00010 2.06666 A103 2.08387 0.00003 -0.00040 0.00021 -0.00019 2.08368 A104 2.13133 -0.00001 0.00025 -0.00023 0.00002 2.13136 A105 2.06798 -0.00002 0.00015 0.00002 0.00017 2.06815 A106 2.11237 0.00000 -0.00017 -0.00004 -0.00021 2.11216 A107 2.06401 0.00011 0.00163 0.00046 0.00209 2.06610 A108 2.10680 -0.00010 -0.00146 -0.00042 -0.00188 2.10492 A109 2.08374 0.00003 -0.00041 0.00021 -0.00020 2.08354 A110 2.13157 -0.00002 0.00025 -0.00029 -0.00004 2.13153 A111 2.06788 -0.00001 0.00015 0.00008 0.00023 2.06811 A112 2.11208 0.00000 -0.00017 -0.00005 -0.00022 2.11186 A113 2.06405 0.00011 0.00163 0.00048 0.00211 2.06616 A114 2.10705 -0.00011 -0.00146 -0.00043 -0.00189 2.10516 A115 2.11094 -0.00001 -0.00017 -0.00007 -0.00024 2.11070 A116 2.06501 0.00008 0.00161 0.00051 0.00211 2.06713 A117 2.10723 -0.00007 -0.00144 -0.00044 -0.00187 2.10535 A118 2.11076 0.00000 -0.00017 -0.00008 -0.00025 2.11051 A119 2.06321 0.00008 0.00159 0.00037 0.00197 2.06518 A120 2.10920 -0.00008 -0.00142 -0.00029 -0.00172 2.10748 A121 2.10439 0.00002 0.00004 0.00006 0.00010 2.10449 A122 2.09810 -0.00010 -0.00140 -0.00049 -0.00189 2.09621 A123 2.08070 0.00008 0.00136 0.00043 0.00179 2.08249 A124 2.10434 0.00003 0.00004 0.00003 0.00007 2.10440 A125 2.09797 -0.00010 -0.00141 -0.00047 -0.00187 2.09609 A126 2.08088 0.00008 0.00137 0.00044 0.00181 2.08269 A127 2.10470 0.00001 0.00003 0.00001 0.00004 2.10474 A128 2.09821 -0.00010 -0.00142 -0.00046 -0.00187 2.09633 A129 2.08028 0.00009 0.00139 0.00045 0.00184 2.08211 A130 2.10437 0.00002 0.00003 0.00004 0.00007 2.10444 A131 2.09653 -0.00007 -0.00135 -0.00047 -0.00181 2.09472 A132 2.08228 0.00005 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0.00008 -0.00005 0.00003 -0.00169 D182 3.14158 0.00001 -0.00001 0.00000 -0.00002 3.14156 D183 3.14013 0.00000 -0.00001 -0.00001 -0.00002 3.14011 D184 0.00024 0.00000 -0.00010 0.00003 -0.00007 0.00018 D185 3.13880 -0.00001 -0.00015 0.00011 -0.00003 3.13877 D186 -0.00983 -0.00003 -0.00036 0.00015 -0.00021 -0.01004 D187 -0.00174 0.00000 -0.00028 0.00008 -0.00020 -0.00194 D188 3.13281 -0.00002 -0.00049 0.00012 -0.00038 3.13244 D189 -0.00142 0.00000 -0.00017 0.00011 -0.00006 -0.00148 D190 3.14109 0.00000 -0.00007 0.00001 -0.00005 3.14103 D191 3.14047 0.00000 -0.00013 -0.00002 -0.00015 3.14033 D192 -0.00020 0.00000 -0.00003 -0.00011 -0.00014 -0.00034 D193 0.00370 -0.00001 -0.00021 -0.00003 -0.00023 0.00347 D194 3.14061 -0.00002 -0.00026 -0.00017 -0.00043 3.14017 D195 -3.14144 -0.00001 0.00001 0.00008 0.00009 -3.14136 D196 -0.00454 -0.00002 -0.00004 -0.00007 -0.00012 -0.00465 D197 -0.00081 0.00000 0.00006 -0.00007 -0.00001 -0.00082 D198 -3.14121 -0.00001 0.00008 -0.00002 0.00005 -3.14116 D199 -3.13518 0.00002 0.00027 -0.00012 0.00016 -3.13502 D200 0.00760 0.00002 0.00028 -0.00007 0.00022 0.00782 D201 0.00245 0.00000 0.00016 -0.00002 0.00015 0.00260 D202 -3.14031 0.00001 0.00015 -0.00007 0.00008 -3.14023 D203 -3.14005 0.00000 0.00006 0.00007 0.00014 -3.13991 D204 0.00037 0.00000 0.00005 0.00002 0.00007 0.00044 D205 -0.00069 0.00000 0.00010 0.00009 0.00019 -0.00050 D206 -3.13763 0.00001 0.00016 0.00023 0.00040 -3.13723 D207 3.13922 0.00000 0.00019 0.00004 0.00023 3.13945 D208 0.00227 0.00001 0.00025 0.00019 0.00044 0.00272 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.031603 0.001800 NO RMS Displacement 0.007800 0.001200 NO Predicted change in Energy=-4.209152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090909 -1.499159 -0.755437 2 1 0 0.807210 -0.543331 -1.187735 3 6 0 2.436562 -1.743507 -0.472386 4 6 0 0.098732 -2.446397 -0.492885 5 6 0 2.815425 -3.019571 0.104937 6 6 0 3.440724 -0.789748 -0.728562 7 6 0 -1.260236 -2.204531 -0.772822 8 6 0 0.476721 -3.721149 0.087954 9 6 0 1.822894 -3.966424 0.365762 10 6 0 4.174524 -3.258560 0.384390 11 6 0 -0.530548 -4.668383 0.354018 12 6 0 -2.239444 -3.145052 -0.503916 13 1 0 -1.544138 -1.249911 -1.207879 14 6 0 4.772365 -1.037248 -0.443620 15 1 0 3.156881 0.167283 -1.158305 16 1 0 2.106377 -4.922136 0.799156 17 6 0 -1.862874 -4.416342 0.078459 18 1 0 -0.249424 -5.623816 0.789806 19 6 0 -3.620545 -2.904923 -0.782235 20 6 0 5.151385 -2.312622 0.128183 21 6 0 5.795816 -0.072176 -0.696297 22 1 0 4.460644 -4.215094 0.814479 23 6 0 -2.890947 -5.370666 0.349914 24 6 0 6.532095 -2.547900 0.409707 25 6 0 7.097585 -0.342576 -0.409722 26 6 0 -4.563874 -3.844770 -0.503353 27 1 0 -3.901752 -1.951669 -1.219806 28 1 0 5.507438 0.886652 -1.117142 29 6 0 7.471392 -1.599392 0.150077 30 6 0 -4.193363 -5.096151 0.070923 31 1 0 -2.608002 -6.324317 0.786120 32 1 0 6.816029 -3.505158 0.837256 33 1 0 7.864143 0.399809 -0.607357 34 1 0 -5.608395 -3.647241 -0.722047 35 1 0 8.516328 -1.793799 0.369212 36 1 0 -4.962202 -5.832016 0.283283 37 6 0 -1.822917 3.966401 -0.365801 38 1 0 -2.106414 4.922090 -0.799238 39 6 0 -2.815438 3.019557 -0.104902 40 6 0 -0.476736 3.721144 -0.088020 41 6 0 -2.436554 1.743533 0.472496 42 6 0 -4.174543 3.258513 -0.384353 43 6 0 0.530520 4.668374 -0.354150 44 6 0 -0.098721 2.446420 0.492865 45 6 0 -1.090891 1.499204 0.755518 46 6 0 -3.440703 0.789783 0.728749 47 6 0 1.260259 2.204563 0.772753 48 6 0 1.862853 4.416357 -0.078606 49 1 0 0.249378 5.623787 -0.789971 50 6 0 -5.151388 2.312573 -0.128095 51 1 0 -4.460680 4.215020 -0.814491 52 1 0 -0.807180 0.543405 1.187872 53 6 0 2.239451 3.145088 0.503798 54 1 0 1.544183 1.249952 1.207818 55 6 0 2.890906 5.370693 -0.350096 56 6 0 -4.772346 1.037237 0.443779 57 6 0 -6.532102 2.547806 -0.409640 58 1 0 -3.156848 -0.167212 1.158562 59 6 0 3.620559 2.904994 0.782114 60 6 0 -5.795775 0.072147 0.696484 61 6 0 -7.471378 1.599287 -0.149976 62 6 0 4.193327 5.096215 -0.071096 63 1 0 2.607939 6.324326 -0.786326 64 1 0 -6.816054 3.505037 -0.837237 65 6 0 -7.097547 0.342503 0.409879 66 6 0 4.563866 3.844859 0.503214 67 1 0 3.901786 1.951758 1.219713 68 1 0 -5.507377 -0.886657 1.117367 69 1 0 -8.516316 1.793658 -0.369131 70 1 0 4.962150 5.832092 -0.283475 71 1 0 -7.864088 -0.399894 0.607532 72 1 0 5.608390 3.647365 0.721924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0907239 0.0549560 0.0348868 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4510.1315334891 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14108549 A.U. after 10 cycles Convg = 0.5699D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012122 -0.000226061 0.000220823 2 1 -0.000006337 -0.000213566 0.000242533 3 6 -0.000280991 -0.000043870 -0.000508560 4 6 0.000297343 -0.000045754 -0.000509138 5 6 -0.000292903 -0.000008392 0.000538340 6 6 0.000698143 -0.000236679 0.000153870 7 6 -0.000725017 -0.000241847 0.000146420 8 6 0.000291180 -0.000006630 0.000537424 9 6 -0.000001800 0.000001297 -0.000072870 10 6 0.000719828 -0.000000418 0.000011947 11 6 -0.000722792 -0.000003312 0.000011149 12 6 0.000622050 -0.000056378 0.000044580 13 1 0.000081515 -0.000215446 0.000245892 14 6 -0.000609092 -0.000055380 0.000039154 15 1 -0.000095796 -0.000226281 0.000252839 16 1 0.000002134 -0.000000804 -0.000107960 17 6 0.000623728 -0.000000493 -0.000019981 18 1 0.000093382 -0.000002569 -0.000111503 19 6 -0.000652137 -0.000251781 -0.000078079 20 6 -0.000628253 -0.000001451 -0.000018246 21 6 0.000603958 -0.000159793 -0.000113628 22 1 -0.000089469 0.000001536 -0.000110242 23 6 -0.000651144 -0.000008914 0.000249524 24 6 0.000650920 -0.000003203 0.000250455 25 6 -0.000395736 -0.000003525 0.000576253 26 6 0.000395799 -0.000061130 0.000608402 27 1 0.000096651 -0.000227523 0.000265408 28 1 -0.000156937 -0.000139118 0.000218583 29 6 -0.000401624 0.000011184 -0.000575356 30 6 0.000397798 0.000003678 -0.000585188 31 1 0.000108489 -0.000002123 -0.000126589 32 1 -0.000104698 0.000004302 -0.000124433 33 1 0.000141412 0.000000368 -0.000037835 34 1 -0.000133639 -0.000026137 -0.000010557 35 1 0.000141222 0.000000411 0.000038587 36 1 -0.000140020 -0.000004847 0.000035615 37 6 0.000001451 -0.000001334 0.000072893 38 1 -0.000002153 0.000000839 0.000107952 39 6 0.000293263 0.000008434 -0.000538323 40 6 -0.000290761 0.000006610 -0.000537474 41 6 0.000281152 0.000044174 0.000508411 42 6 -0.000720056 0.000000237 -0.000011964 43 6 0.000722567 0.000003521 -0.000011159 44 6 -0.000297250 0.000045562 0.000509361 45 6 0.000011627 0.000226376 -0.000221090 46 6 -0.000698411 0.000237225 -0.000154266 47 6 0.000724733 0.000241144 -0.000145835 48 6 -0.000623578 0.000000331 0.000019939 49 1 -0.000093384 0.000002404 0.000111494 50 6 0.000628379 0.000001514 0.000018341 51 1 0.000089492 -0.000001412 0.000110237 52 1 0.000006314 0.000214078 -0.000242799 53 6 -0.000621820 0.000056071 -0.000044375 54 1 -0.000081510 0.000214398 -0.000245483 55 6 0.000651093 0.000008983 -0.000249512 56 6 0.000609310 0.000055375 -0.000039197 57 6 -0.000650974 0.000003181 -0.000250515 58 1 0.000095934 0.000227286 -0.000253300 59 6 0.000652023 0.000251718 0.000077954 60 6 -0.000604085 0.000159306 0.000114162 61 6 0.000401649 -0.000011156 0.000575428 62 6 -0.000397809 -0.000003616 0.000585127 63 1 -0.000108480 0.000002114 0.000126586 64 1 0.000104706 -0.000004291 0.000124430 65 6 0.000395783 0.000003479 -0.000576343 66 6 -0.000395609 0.000061354 -0.000608467 67 1 -0.000096491 0.000227387 -0.000265359 68 1 0.000156939 0.000138860 -0.000218380 69 1 -0.000141223 -0.000000439 -0.000038589 70 1 0.000140010 0.000004857 -0.000035600 71 1 -0.000141397 -0.000000384 0.000037838 72 1 0.000133522 0.000026467 0.000010246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725017 RMS 0.000303501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000359299 RMS 0.000107881 Search for a local minimum. Step number 5 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.64D-05 DEPred=-4.21D-05 R= 1.58D+00 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2714D-01 Trust test= 1.58D+00 RLast= 1.42D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00118 0.00583 0.00628 0.00707 0.00707 Eigenvalues --- 0.00729 0.00753 0.00860 0.00922 0.00962 Eigenvalues --- 0.01013 0.01120 0.01132 0.01133 0.01245 Eigenvalues --- 0.01398 0.01463 0.01557 0.01586 0.01612 Eigenvalues --- 0.01652 0.01694 0.01746 0.01770 0.01778 Eigenvalues --- 0.01807 0.01845 0.01847 0.01856 0.01864 Eigenvalues --- 0.01879 0.01884 0.01894 0.01896 0.01906 Eigenvalues --- 0.01919 0.01925 0.01941 0.01948 0.01953 Eigenvalues --- 0.01961 0.01979 0.02011 0.02018 0.02028 Eigenvalues --- 0.02031 0.02042 0.02046 0.02079 0.02082 Eigenvalues --- 0.02096 0.02107 0.02154 0.02160 0.02183 Eigenvalues --- 0.02193 0.02218 0.02218 0.02239 0.02239 Eigenvalues --- 0.02245 0.02248 0.02262 0.02264 0.02329 Eigenvalues --- 0.02332 0.02366 0.02366 0.02445 0.02452 Eigenvalues --- 0.02559 0.02562 0.07439 0.07730 0.09086 Eigenvalues --- 0.09355 0.10144 0.10256 0.11361 0.11509 Eigenvalues --- 0.11796 0.12818 0.12866 0.13917 0.14513 Eigenvalues --- 0.14572 0.14991 0.15046 0.15744 0.15953 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17258 0.17338 0.18148 0.19201 0.19253 Eigenvalues --- 0.19326 0.19666 0.19999 0.20992 0.21315 Eigenvalues --- 0.21931 0.21940 0.22019 0.22198 0.22668 Eigenvalues --- 0.22835 0.22842 0.23416 0.23432 0.23625 Eigenvalues --- 0.23626 0.23922 0.24139 0.24618 0.24632 Eigenvalues --- 0.29020 0.29540 0.29650 0.30166 0.30518 Eigenvalues --- 0.30775 0.31582 0.31670 0.32197 0.32304 Eigenvalues --- 0.32522 0.32850 0.32987 0.33507 0.34075 Eigenvalues --- 0.34511 0.35034 0.35118 0.35422 0.35647 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36470 0.36477 0.36504 0.36505 0.36505 Eigenvalues --- 0.36528 0.36528 0.36550 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36649 0.36684 Eigenvalues --- 0.37535 0.37738 0.37882 0.38032 0.38423 Eigenvalues --- 0.38553 0.38759 0.38760 0.38848 0.39089 Eigenvalues --- 0.39207 0.39866 0.40143 0.40832 0.42033 Eigenvalues --- 0.42110 0.42260 0.45638 0.45638 0.46320 Eigenvalues --- 0.46861 0.47068 0.47325 0.48036 0.48135 Eigenvalues --- 0.48632 0.49083 0.51186 0.51311 0.51464 Eigenvalues --- 0.51530 0.52668 0.52712 0.55233 0.55235 Eigenvalues --- 0.56560 0.56712 0.56942 0.57055 0.62598 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.20352506D-05. DIIS coeffs: 2.96388 -2.36896 0.40508 Iteration 1 RMS(Cart)= 0.01699824 RMS(Int)= 0.00018679 Iteration 2 RMS(Cart)= 0.00016511 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05361 0.00012 -0.00050 -0.00017 -0.00066 2.05295 R2 2.63927 0.00005 -0.00074 0.00022 -0.00053 2.63874 R3 2.63927 0.00005 -0.00076 0.00020 -0.00056 2.63871 R4 7.56679 -0.00006 -0.02023 -0.01915 -0.03936 7.52743 R5 7.57815 -0.00003 -0.01668 -0.01534 -0.03206 7.54610 R6 6.42264 -0.00010 -0.04950 -0.02893 -0.07844 6.34420 R7 6.44101 -0.00009 -0.04245 -0.02455 -0.06699 6.37402 R8 6.70353 -0.00008 -0.03055 -0.02183 -0.05238 6.65115 R9 6.42256 -0.00010 -0.04948 -0.02892 -0.07841 6.34415 R10 6.43609 -0.00007 -0.04517 -0.02434 -0.06950 6.36658 R11 2.74185 -0.00028 0.00163 -0.00049 0.00114 2.74299 R12 2.66151 0.00033 -0.00145 0.00034 -0.00110 2.66041 R13 6.70260 -0.00008 -0.02981 -0.02208 -0.05189 6.65071 R14 2.66154 0.00035 -0.00138 0.00035 -0.00104 2.66050 R15 2.74189 -0.00027 0.00163 -0.00049 0.00114 2.74303 R16 6.70374 -0.00008 -0.03066 -0.02188 -0.05254 6.65121 R17 2.63864 0.00004 -0.00072 0.00022 -0.00049 2.63815 R18 2.66067 0.00034 -0.00138 0.00034 -0.00105 2.65962 R19 2.61556 -0.00032 0.00022 0.00016 0.00038 2.61593 R20 2.05377 0.00012 -0.00059 -0.00015 -0.00073 2.05304 R21 7.55282 -0.00006 -0.02160 -0.01966 -0.04125 7.51157 R22 6.41027 -0.00009 -0.05162 -0.02923 -0.08087 6.32940 R23 7.55077 -0.00004 -0.01835 -0.01600 -0.03437 7.51640 R24 6.41511 -0.00012 -0.04303 -0.02548 -0.06849 6.34663 R25 2.61557 -0.00031 0.00024 0.00014 0.00038 2.61595 R26 2.05379 0.00012 -0.00061 -0.00016 -0.00077 2.05302 R27 7.57829 -0.00003 -0.01682 -0.01539 -0.03225 7.54604 R28 7.55301 -0.00006 -0.02185 -0.01973 -0.04157 7.51144 R29 6.43638 -0.00007 -0.04534 -0.02443 -0.06976 6.36661 R30 6.40225 -0.00012 -0.05003 -0.03006 -0.08009 6.32216 R31 2.63853 0.00004 -0.00072 0.00021 -0.00051 2.63803 R32 2.66085 0.00033 -0.00138 0.00034 -0.00104 2.65981 R33 2.05414 0.00011 -0.00058 -0.00020 -0.00078 2.05336 R34 2.61486 -0.00033 0.00027 0.00014 0.00042 2.61528 R35 2.05433 0.00011 -0.00068 -0.00019 -0.00086 2.05347 R36 2.61476 -0.00034 0.00026 0.00013 0.00039 2.61516 R37 2.05433 0.00011 -0.00068 -0.00019 -0.00087 2.05346 R38 2.73661 0.00001 -0.00026 -0.00011 -0.00037 2.73624 R39 2.70076 0.00030 -0.00079 0.00041 -0.00038 2.70039 R40 6.67397 -0.00010 -0.03273 -0.02288 -0.05558 6.61839 R41 6.70274 -0.00008 -0.03014 -0.02218 -0.05231 6.65043 R42 6.44116 -0.00009 -0.04272 -0.02464 -0.06735 6.37382 R43 6.41055 -0.00009 -0.05202 -0.02937 -0.08141 6.32915 R44 2.73664 0.00000 -0.00029 -0.00012 -0.00041 2.73624 R45 2.70083 0.00028 -0.00091 0.00042 -0.00050 2.70033 R46 6.67015 -0.00009 -0.03096 -0.02304 -0.05399 6.61617 R47 6.40187 -0.00012 -0.04964 -0.02992 -0.07957 6.32229 R48 6.67359 -0.00010 -0.03246 -0.02278 -0.05522 6.61837 R49 6.40148 -0.00006 -0.04899 -0.02507 -0.07406 6.32742 R50 2.69997 0.00028 -0.00087 0.00040 -0.00047 2.69950 R51 2.57097 -0.00031 0.00047 -0.00001 0.00048 2.57145 R52 2.05211 0.00012 -0.00088 -0.00006 -0.00094 2.05117 R53 7.55093 -0.00004 -0.01838 -0.01600 -0.03441 7.51652 R54 6.40190 -0.00006 -0.04912 -0.02516 -0.07428 6.32762 R55 7.50704 -0.00005 -0.02529 -0.02026 -0.04552 7.46151 R56 6.33608 -0.00012 -0.05389 -0.03057 -0.08448 6.25160 R57 2.69971 0.00028 -0.00089 0.00041 -0.00048 2.69923 R58 2.57020 -0.00031 0.00048 -0.00002 0.00046 2.57066 R59 2.05244 0.00010 -0.00084 -0.00008 -0.00088 2.05156 R60 7.50699 -0.00005 -0.02538 -0.02032 -0.04567 7.46132 R61 6.36777 -0.00008 -0.05526 -0.03029 -0.08558 6.28220 R62 7.53085 -0.00002 -0.02082 -0.01537 -0.03623 7.49463 R63 2.56994 -0.00032 0.00045 -0.00003 0.00042 2.57036 R64 2.05258 0.00012 -0.00093 -0.00008 -0.00101 2.05156 R65 2.56986 -0.00031 0.00048 -0.00002 0.00046 2.57031 R66 2.05256 0.00013 -0.00092 -0.00008 -0.00101 2.05155 R67 2.69423 0.00036 -0.00106 -0.00006 -0.00113 2.69311 R68 2.05086 0.00010 -0.00074 -0.00007 -0.00080 2.05005 R69 2.69445 0.00035 -0.00105 -0.00005 -0.00110 2.69335 R70 2.05091 0.00011 -0.00072 -0.00006 -0.00078 2.05013 R71 6.61873 -0.00010 -0.03522 -0.02274 -0.05791 6.56082 R72 6.41533 -0.00012 -0.04300 -0.02551 -0.06849 6.34684 R73 6.67023 -0.00009 -0.03085 -0.02301 -0.05385 6.61637 R74 6.36793 -0.00008 -0.05510 -0.03027 -0.08540 6.28253 R75 6.33585 -0.00012 -0.05398 -0.03059 -0.08459 6.25127 R76 6.61859 -0.00010 -0.03543 -0.02282 -0.05820 6.56039 R77 2.05077 0.00010 -0.00074 -0.00007 -0.00081 2.04996 R78 2.05077 0.00010 -0.00074 -0.00008 -0.00082 2.04996 R79 7.53079 -0.00002 -0.02051 -0.01522 -0.03577 7.49502 R80 2.05414 0.00011 -0.00058 -0.00020 -0.00078 2.05336 R81 2.63864 0.00003 -0.00071 0.00022 -0.00049 2.63815 R82 2.63853 0.00004 -0.00072 0.00021 -0.00051 2.63802 R83 2.74185 -0.00028 0.00163 -0.00049 0.00114 2.74299 R84 2.66067 0.00034 -0.00139 0.00034 -0.00105 2.65962 R85 2.66085 0.00033 -0.00138 0.00034 -0.00104 2.65981 R86 2.74189 -0.00027 0.00163 -0.00049 0.00114 2.74303 R87 2.63927 0.00005 -0.00074 0.00022 -0.00053 2.63874 R88 2.66151 0.00033 -0.00145 0.00034 -0.00110 2.66041 R89 2.61486 -0.00033 0.00028 0.00014 0.00042 2.61528 R90 2.05433 0.00011 -0.00068 -0.00019 -0.00086 2.05347 R91 2.61476 -0.00034 0.00026 0.00013 0.00039 2.61515 R92 2.05433 0.00011 -0.00068 -0.00019 -0.00087 2.05346 R93 2.63927 0.00005 -0.00076 0.00020 -0.00056 2.63871 R94 2.66154 0.00035 -0.00139 0.00035 -0.00104 2.66049 R95 2.05361 0.00012 -0.00050 -0.00017 -0.00066 2.05295 R96 2.61556 -0.00032 0.00023 0.00016 0.00038 2.61594 R97 2.05377 0.00012 -0.00058 -0.00015 -0.00073 2.05304 R98 2.61558 -0.00031 0.00024 0.00014 0.00037 2.61595 R99 2.05379 0.00012 -0.00062 -0.00016 -0.00077 2.05302 R100 2.73661 0.00001 -0.00026 -0.00011 -0.00037 2.73624 R101 2.69997 0.00028 -0.00086 0.00040 -0.00047 2.69950 R102 2.73664 0.00000 -0.00029 -0.00012 -0.00041 2.73624 R103 2.69971 0.00028 -0.00089 0.00041 -0.00048 2.69923 R104 2.70076 0.00030 -0.00079 0.00041 -0.00038 2.70039 R105 2.56994 -0.00032 0.00045 -0.00003 0.00042 2.57036 R106 2.05258 0.00012 -0.00093 -0.00008 -0.00101 2.05156 R107 2.70083 0.00028 -0.00091 0.00042 -0.00050 2.70033 R108 2.56986 -0.00031 0.00048 -0.00002 0.00046 2.57031 R109 2.05256 0.00013 -0.00092 -0.00008 -0.00101 2.05155 R110 2.57097 -0.00031 0.00047 -0.00001 0.00048 2.57145 R111 2.05211 0.00012 -0.00088 -0.00006 -0.00093 2.05117 R112 2.57020 -0.00031 0.00048 -0.00002 0.00046 2.57066 R113 2.05244 0.00010 -0.00084 -0.00008 -0.00089 2.05155 R114 2.69423 0.00036 -0.00106 -0.00006 -0.00113 2.69310 R115 2.05077 0.00010 -0.00074 -0.00007 -0.00081 2.04996 R116 2.69445 0.00035 -0.00105 -0.00005 -0.00109 2.69336 R117 2.05077 0.00010 -0.00074 -0.00008 -0.00082 2.04996 R118 2.05086 0.00010 -0.00074 -0.00007 -0.00080 2.05005 R119 2.05091 0.00011 -0.00072 -0.00006 -0.00078 2.05013 A1 2.07834 0.00005 -0.00035 -0.00013 -0.00049 2.07785 A2 2.07814 0.00005 -0.00036 -0.00014 -0.00050 2.07764 A3 2.12670 -0.00010 0.00071 0.00027 0.00098 2.12768 A4 2.07841 0.00005 -0.00034 -0.00014 -0.00048 2.07793 A5 2.13129 -0.00004 0.00044 0.00023 0.00066 2.13196 A6 2.07348 -0.00001 -0.00010 -0.00010 -0.00019 2.07329 A7 2.13131 -0.00003 0.00047 0.00024 0.00070 2.13201 A8 2.07836 0.00004 -0.00033 -0.00012 -0.00045 2.07791 A9 2.07351 -0.00001 -0.00014 -0.00011 -0.00025 2.07326 A10 2.07728 0.00004 -0.00040 -0.00015 -0.00055 2.07673 A11 2.07181 -0.00001 -0.00021 -0.00014 -0.00035 2.07146 A12 2.13409 -0.00004 0.00060 0.00029 0.00090 2.13499 A13 2.12635 -0.00007 0.00022 0.00026 0.00048 2.12684 A14 2.07377 -0.00005 0.00216 -0.00041 0.00175 2.07553 A15 2.08305 0.00011 -0.00238 0.00015 -0.00224 2.08081 A16 2.12624 -0.00007 0.00024 0.00026 0.00051 2.12674 A17 2.07425 -0.00004 0.00215 -0.00038 0.00175 2.07600 A18 2.08269 0.00012 -0.00238 0.00012 -0.00226 2.08043 A19 2.07734 0.00005 -0.00041 -0.00015 -0.00056 2.07677 A20 2.07181 0.00000 -0.00017 -0.00013 -0.00031 2.07150 A21 2.13404 -0.00005 0.00058 0.00028 0.00087 2.13491 A22 2.12827 -0.00009 0.00076 0.00029 0.00105 2.12932 A23 2.07751 0.00004 -0.00040 -0.00015 -0.00055 2.07696 A24 2.07741 0.00005 -0.00036 -0.00014 -0.00050 2.07691 A25 2.12784 -0.00006 0.00025 0.00030 0.00054 2.12838 A26 2.07366 -0.00006 0.00211 -0.00041 0.00170 2.07536 A27 2.08169 0.00013 -0.00236 0.00012 -0.00224 2.07945 A28 2.12780 -0.00006 0.00027 0.00029 0.00056 2.12836 A29 2.07373 -0.00007 0.00206 -0.00043 0.00163 2.07536 A30 2.08166 0.00012 -0.00233 0.00013 -0.00219 2.07946 A31 2.08368 0.00008 -0.00007 -0.00014 -0.00023 2.08345 A32 2.13136 -0.00002 -0.00014 0.00031 0.00018 2.13153 A33 2.06815 -0.00006 0.00022 -0.00017 0.00005 2.06820 A34 2.08354 0.00008 -0.00008 -0.00016 -0.00024 2.08330 A35 2.13154 -0.00004 -0.00026 0.00028 0.00002 2.13155 A36 2.06811 -0.00003 0.00034 -0.00012 0.00022 2.06833 A37 2.08332 0.00007 -0.00011 -0.00018 -0.00028 2.08304 A38 2.13335 -0.00003 -0.00007 0.00035 0.00027 2.13362 A39 2.06651 -0.00004 0.00018 -0.00017 0.00001 2.06652 A40 2.11070 0.00004 -0.00034 0.00026 -0.00008 2.11062 A41 2.06713 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0.00782 -0.00001 0.00021 0.00002 0.00025 0.00807 D201 0.00260 0.00000 0.00016 0.00002 0.00018 0.00278 D202 -3.14023 -0.00001 0.00005 0.00012 0.00017 -3.14006 D203 -3.13991 0.00000 0.00022 -0.00006 0.00016 -3.13974 D204 0.00044 0.00000 0.00011 0.00004 0.00015 0.00059 D205 -0.00050 0.00000 0.00029 0.00005 0.00035 -0.00015 D206 -3.13723 0.00000 0.00066 0.00007 0.00075 -3.13648 D207 3.13945 0.00000 0.00031 0.00012 0.00043 3.13988 D208 0.00272 0.00000 0.00068 0.00014 0.00083 0.00354 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.073486 0.001800 NO RMS Displacement 0.017072 0.001200 NO Predicted change in Energy=-6.818528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088464 1.497825 -0.733783 2 1 0 -0.801905 0.537008 -1.152023 3 6 0 -2.435453 1.743489 -0.459747 4 6 0 -0.098194 2.448866 -0.479486 5 6 0 -2.818389 3.027023 0.099568 6 6 0 -3.437087 0.785534 -0.706791 7 6 0 1.261780 2.205292 -0.750138 8 6 0 -0.480130 3.730973 0.083825 9 6 0 -1.827691 3.977631 0.352174 10 6 0 -4.178495 3.267384 0.370012 11 6 0 0.524977 4.681761 0.342368 12 6 0 2.239288 3.149988 -0.488760 13 1 0 1.550496 1.246536 -1.171705 14 6 0 -4.770431 1.034568 -0.430310 15 1 0 -3.152355 -0.177174 -1.122046 16 1 0 -2.113987 4.938125 0.771897 17 6 0 1.859048 4.427863 0.076068 18 1 0 0.243157 5.642492 0.764710 19 6 0 3.621587 2.907804 -0.758178 20 6 0 -5.153425 2.316766 0.122729 21 6 0 -5.791031 0.064412 -0.673386 22 1 0 -4.469579 4.228128 0.785999 23 6 0 2.884856 5.386312 0.340159 24 6 0 -6.535324 2.553527 0.395754 25 6 0 -7.094521 0.336516 -0.395213 26 6 0 4.562900 3.852368 -0.487297 27 1 0 3.908045 1.950827 -1.182795 28 1 0 -5.501778 -0.899965 -1.079486 29 6 0 -7.472238 1.599784 0.145600 30 6 0 4.188908 5.109774 0.069864 31 1 0 2.601848 6.345236 0.763228 32 1 0 -6.824910 3.514764 0.808990 33 1 0 -7.857127 -0.411071 -0.586075 34 1 0 5.607476 3.651576 -0.700644 35 1 0 -8.517310 1.797605 0.358831 36 1 0 4.954119 5.850213 0.277161 37 6 0 1.827706 -3.977622 -0.352193 38 1 0 2.114016 -4.938099 -0.771948 39 6 0 2.818394 -3.027011 -0.099554 40 6 0 0.480144 -3.730987 -0.083842 41 6 0 2.435446 -1.743491 0.459787 42 6 0 4.178503 -3.267357 -0.369987 43 6 0 -0.524963 -4.681764 -0.342440 44 6 0 0.098201 -2.448909 0.479531 45 6 0 1.088455 -1.497859 0.733847 46 6 0 3.437066 -0.785528 0.706851 47 6 0 -1.261774 -2.205361 0.750197 48 6 0 -1.859040 -4.427867 -0.076170 49 1 0 -0.243136 -5.642479 -0.764812 50 6 0 5.153427 -2.316745 -0.122656 51 1 0 4.469599 -4.228089 -0.785997 52 1 0 0.801886 -0.537061 1.152126 53 6 0 -2.239286 -3.150019 0.488713 54 1 0 -1.550485 -1.246645 1.171854 55 6 0 -2.884853 -5.386288 -0.340348 56 6 0 4.770420 -1.034560 0.430403 57 6 0 6.535331 -2.553505 -0.395650 58 1 0 3.152316 0.177176 1.122102 59 6 0 -3.621598 -2.907808 0.758048 60 6 0 5.791019 -0.064419 0.673540 61 6 0 7.472244 -1.599773 -0.145442 62 6 0 -4.188913 -5.109736 -0.070109 63 1 0 -2.601842 -6.345199 -0.763448 64 1 0 6.824925 -3.514732 -0.808905 65 6 0 7.094516 -0.336522 0.395398 66 6 0 -4.562914 -3.852339 0.487069 67 1 0 -3.908063 -1.950824 1.182649 68 1 0 5.501764 0.899946 1.079665 69 1 0 8.517321 -1.797593 -0.358650 70 1 0 -4.954127 -5.850153 -0.277473 71 1 0 7.857119 0.411055 0.586312 72 1 0 -5.607501 -3.651529 0.700345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0904578 0.0550211 0.0348325 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4510.2533706111 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14121898 A.U. after 16 cycles Convg = 0.8687D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011696 -0.000235591 0.000496831 2 1 -0.000010353 -0.000162568 0.000529015 3 6 -0.000410692 -0.000041273 -0.001193469 4 6 0.000418326 -0.000036786 -0.001197558 5 6 -0.000418892 -0.000031182 0.001235573 6 6 0.001261797 -0.000227851 0.000198323 7 6 -0.001292100 -0.000239997 0.000181071 8 6 0.000421644 -0.000025891 0.001234147 9 6 -0.000000886 0.000011721 -0.000319690 10 6 0.001284434 0.000001240 0.000002380 11 6 -0.001283586 -0.000002981 0.000001521 12 6 0.000804357 -0.000069570 0.000081539 13 1 0.000299440 -0.000171845 0.000559879 14 6 -0.000807821 -0.000080123 0.000078206 15 1 -0.000323647 -0.000172964 0.000550507 16 1 0.000001617 0.000006099 -0.000417323 17 6 0.000821130 0.000002095 -0.000051365 18 1 0.000303193 0.000006160 -0.000440633 19 6 -0.001008462 -0.000184743 -0.000502582 20 6 -0.000819206 0.000001489 -0.000049513 21 6 0.000972636 -0.000128040 -0.000521718 22 1 -0.000300803 0.000007373 -0.000439435 23 6 -0.001001007 -0.000019382 0.000666289 24 6 0.001005379 -0.000022899 0.000667053 25 6 -0.000780825 -0.000016065 0.000888194 26 6 0.000766641 -0.000063567 0.000896872 27 1 0.000379972 -0.000187622 0.000618494 28 1 -0.000405749 -0.000100185 0.000557916 29 6 -0.000772727 0.000033051 -0.000886159 30 6 0.000773158 0.000013599 -0.000888930 31 1 0.000381489 0.000009440 -0.000491072 32 1 -0.000378048 0.000019409 -0.000488692 33 1 0.000518130 -0.000000065 -0.000095409 34 1 -0.000501563 -0.000044291 -0.000051194 35 1 0.000516594 -0.000006447 0.000094341 36 1 -0.000515793 -0.000003869 0.000091655 37 6 -0.000000527 -0.000011769 0.000319828 38 1 -0.000001494 -0.000006043 0.000417345 39 6 0.000419888 0.000031254 -0.001235564 40 6 -0.000420381 0.000025960 -0.001234553 41 6 0.000411634 0.000040527 0.001193850 42 6 -0.001285473 -0.000001352 -0.000002522 43 6 0.001282585 0.000002835 -0.000001336 44 6 -0.000417701 0.000036919 0.001197755 45 6 0.000010842 0.000234797 -0.000496230 46 6 -0.001263731 0.000227195 -0.000197283 47 6 0.001291297 0.000241048 -0.000182409 48 6 -0.000820261 -0.000002153 0.000051069 49 1 -0.000303149 -0.000006001 0.000440635 50 6 0.000819847 -0.000001620 0.000050027 51 1 0.000300947 -0.000007380 0.000439468 52 1 0.000010497 0.000162823 -0.000529084 53 6 -0.000803439 0.000070046 -0.000081386 54 1 -0.000299180 0.000174133 -0.000561250 55 6 0.001000590 0.000019472 -0.000666235 56 6 0.000808995 0.000080449 -0.000078992 57 6 -0.001005852 0.000022989 -0.000667270 58 1 0.000323254 0.000171945 -0.000549921 59 6 0.001007499 0.000184562 0.000502172 60 6 -0.000973205 0.000128669 0.000521649 61 6 0.000773001 -0.000032911 0.000886590 62 6 -0.000773013 -0.000013612 0.000888506 63 1 -0.000381478 -0.000009580 0.000491065 64 1 0.000378067 -0.000019364 0.000488712 65 6 0.000781149 0.000016024 -0.000888795 66 6 -0.000765820 0.000063142 -0.000895960 67 1 -0.000379899 0.000185713 -0.000617338 68 1 0.000406029 0.000100569 -0.000558211 69 1 -0.000516610 0.000006311 -0.000094376 70 1 0.000515749 0.000004055 -0.000091590 71 1 -0.000518152 0.000000078 0.000095487 72 1 0.000501415 0.000044390 0.000051083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292100 RMS 0.000546536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000671556 RMS 0.000216956 Search for a local minimum. Step number 6 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.33D-04 DEPred=-6.82D-05 R= 1.96D+00 SS= 1.41D+00 RLast= 3.90D-01 DXNew= 8.4853D-01 1.1709D+00 Trust test= 1.96D+00 RLast= 3.90D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00043 0.00584 0.00644 0.00707 0.00724 Eigenvalues --- 0.00735 0.00754 0.00865 0.00930 0.00968 Eigenvalues --- 0.01022 0.01130 0.01142 0.01143 0.01257 Eigenvalues --- 0.01409 0.01474 0.01563 0.01593 0.01617 Eigenvalues --- 0.01660 0.01702 0.01749 0.01776 0.01780 Eigenvalues --- 0.01811 0.01847 0.01848 0.01857 0.01865 Eigenvalues --- 0.01881 0.01889 0.01896 0.01900 0.01908 Eigenvalues --- 0.01920 0.01927 0.01944 0.01949 0.01954 Eigenvalues --- 0.01961 0.01979 0.02012 0.02019 0.02029 Eigenvalues --- 0.02031 0.02042 0.02046 0.02080 0.02082 Eigenvalues --- 0.02097 0.02108 0.02155 0.02161 0.02182 Eigenvalues --- 0.02192 0.02216 0.02216 0.02239 0.02239 Eigenvalues --- 0.02245 0.02248 0.02262 0.02263 0.02329 Eigenvalues --- 0.02332 0.02366 0.02366 0.02445 0.02452 Eigenvalues --- 0.02558 0.02561 0.07275 0.07448 0.08859 Eigenvalues --- 0.09157 0.09971 0.10124 0.11182 0.11366 Eigenvalues --- 0.11693 0.12699 0.12713 0.13828 0.14226 Eigenvalues --- 0.14482 0.14744 0.14867 0.15588 0.15702 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17152 0.17179 0.18852 0.18981 0.19050 Eigenvalues --- 0.19364 0.19467 0.19773 0.21025 0.21491 Eigenvalues --- 0.21928 0.21960 0.22006 0.22189 0.22622 Eigenvalues --- 0.22806 0.22849 0.23414 0.23428 0.23622 Eigenvalues --- 0.23624 0.23917 0.24305 0.24628 0.24667 Eigenvalues --- 0.28866 0.29156 0.29193 0.29831 0.30181 Eigenvalues --- 0.30560 0.31186 0.31280 0.32086 0.32123 Eigenvalues --- 0.32363 0.32586 0.32923 0.33457 0.34005 Eigenvalues --- 0.34431 0.34966 0.35053 0.35382 0.35607 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36454 0.36477 0.36504 0.36505 0.36505 Eigenvalues --- 0.36523 0.36526 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36648 0.36682 Eigenvalues --- 0.37510 0.37709 0.37880 0.38022 0.38422 Eigenvalues --- 0.38553 0.38759 0.38759 0.38836 0.39039 Eigenvalues --- 0.39142 0.39856 0.40266 0.40832 0.42034 Eigenvalues --- 0.42111 0.42260 0.45636 0.45666 0.46429 Eigenvalues --- 0.46860 0.47064 0.47330 0.48034 0.48128 Eigenvalues --- 0.48602 0.49063 0.51070 0.51298 0.51449 Eigenvalues --- 0.51524 0.52614 0.52632 0.55230 0.55233 Eigenvalues --- 0.56531 0.56707 0.56951 0.57054 0.80479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.96295647D-05. DIIS coeffs: 3.28501 -3.89870 1.37644 0.23726 Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.02629102 RMS(Int)= 0.00037401 Iteration 2 RMS(Cart)= 0.00037322 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05295 0.00045 -0.00053 0.00041 -0.00013 2.05283 R2 2.63874 0.00028 -0.00047 0.00011 -0.00038 2.63836 R3 2.63871 0.00029 -0.00053 0.00011 -0.00042 2.63829 R4 7.52743 -0.00014 -0.06962 -0.03976 -0.10929 7.41814 R5 7.54610 -0.00004 -0.05634 -0.03311 -0.08953 7.45657 R6 6.34420 -0.00004 -0.12639 -0.03705 -0.16347 6.18073 R7 6.37402 -0.00010 -0.10781 -0.03007 -0.13784 6.23618 R8 6.65115 -0.00012 -0.08755 -0.03710 -0.12466 6.52649 R9 6.34415 -0.00004 -0.12634 -0.03704 -0.16342 6.18073 R10 6.36658 0.00003 -0.11014 -0.02920 -0.13930 6.22728 R11 2.74299 -0.00050 -0.00001 0.00057 0.00056 2.74355 R12 2.66041 0.00063 -0.00008 -0.00044 -0.00051 2.65990 R13 6.65071 -0.00012 -0.08741 -0.03774 -0.12518 6.52553 R14 2.66050 0.00067 0.00002 -0.00042 -0.00040 2.66010 R15 2.74303 -0.00049 -0.00001 0.00056 0.00054 2.74357 R16 6.65121 -0.00012 -0.08779 -0.03713 -0.12494 6.52627 R17 2.63815 0.00025 -0.00044 0.00008 -0.00034 2.63780 R18 2.65962 0.00064 -0.00001 -0.00047 -0.00047 2.65915 R19 2.61593 -0.00035 -0.00051 0.00047 -0.00006 2.61587 R20 2.05304 0.00044 -0.00057 0.00043 -0.00014 2.05290 R21 7.51157 -0.00011 -0.07265 -0.03960 -0.11216 7.39942 R22 6.32940 0.00005 -0.12940 -0.03727 -0.16672 6.16269 R23 7.51640 -0.00004 -0.05995 -0.03216 -0.09219 7.42421 R24 6.34663 -0.00021 -0.11098 -0.03042 -0.14135 6.20528 R25 2.61595 -0.00032 -0.00053 0.00048 -0.00005 2.61590 R26 2.05302 0.00046 -0.00064 0.00044 -0.00022 2.05280 R27 7.54604 -0.00004 -0.05661 -0.03312 -0.08981 7.45623 R28 7.51144 -0.00010 -0.07309 -0.03960 -0.11259 7.39885 R29 6.36661 0.00003 -0.11055 -0.02927 -0.13978 6.22683 R30 6.32216 -0.00014 -0.13004 -0.03776 -0.16783 6.15433 R31 2.63803 0.00026 -0.00045 0.00007 -0.00037 2.63765 R32 2.65981 0.00062 0.00000 -0.00046 -0.00047 2.65934 R33 2.05336 0.00042 -0.00072 0.00037 -0.00035 2.05301 R34 2.61528 -0.00037 -0.00049 0.00045 -0.00004 2.61525 R35 2.05347 0.00044 -0.00080 0.00038 -0.00042 2.05305 R36 2.61516 -0.00038 -0.00053 0.00044 -0.00008 2.61507 R37 2.05346 0.00044 -0.00081 0.00038 -0.00043 2.05304 R38 2.73624 0.00013 -0.00057 0.00049 -0.00007 2.73617 R39 2.70039 0.00034 0.00071 -0.00066 0.00007 2.70046 R40 6.61839 -0.00016 -0.09270 -0.03717 -0.12988 6.48851 R41 6.65043 -0.00012 -0.08800 -0.03776 -0.12579 6.52464 R42 6.37382 -0.00010 -0.10832 -0.03009 -0.13838 6.23544 R43 6.32915 0.00005 -0.13019 -0.03733 -0.16756 6.16159 R44 2.73624 0.00012 -0.00063 0.00048 -0.00015 2.73608 R45 2.70033 0.00035 0.00056 -0.00071 -0.00015 2.70018 R46 6.61617 -0.00018 -0.09134 -0.03779 -0.12915 6.48702 R47 6.32229 -0.00014 -0.12929 -0.03771 -0.16703 6.15526 R48 6.61837 -0.00016 -0.09217 -0.03714 -0.12932 6.48905 R49 6.32742 0.00011 -0.11596 -0.02834 -0.14423 6.18319 R50 2.69950 0.00033 0.00057 -0.00070 -0.00014 2.69936 R51 2.57145 -0.00033 -0.00040 0.00055 0.00019 2.57164 R52 2.05117 0.00045 -0.00071 0.00041 -0.00031 2.05086 R53 7.51652 -0.00004 -0.06000 -0.03216 -0.09224 7.42428 R54 6.32762 0.00011 -0.11633 -0.02843 -0.14469 6.18293 R55 7.46151 -0.00005 -0.07826 -0.03808 -0.11623 7.34528 R56 6.25160 -0.00015 -0.13523 -0.03650 -0.17176 6.07984 R57 2.69923 0.00032 0.00055 -0.00071 -0.00015 2.69908 R58 2.57066 -0.00031 -0.00045 0.00052 0.00008 2.57073 R59 2.05156 0.00038 -0.00066 0.00034 -0.00033 2.05123 R60 7.46132 -0.00005 -0.07852 -0.03814 -0.11654 7.34478 R61 6.28220 0.00008 -0.13599 -0.03682 -0.17285 6.10934 R62 7.49463 0.00005 -0.06116 -0.02993 -0.09114 7.40348 R63 2.57036 -0.00032 -0.00053 0.00052 -0.00001 2.57035 R64 2.05156 0.00049 -0.00085 0.00034 -0.00051 2.05105 R65 2.57031 -0.00032 -0.00047 0.00053 0.00007 2.57038 R66 2.05155 0.00049 -0.00084 0.00034 -0.00050 2.05105 R67 2.69311 0.00062 -0.00015 -0.00008 -0.00023 2.69288 R68 2.05005 0.00040 -0.00069 0.00025 -0.00044 2.04961 R69 2.69335 0.00060 -0.00011 -0.00009 -0.00020 2.69315 R70 2.05013 0.00042 -0.00066 0.00027 -0.00040 2.04973 R71 6.56082 -0.00017 -0.09497 -0.03425 -0.12920 6.43161 R72 6.34684 -0.00021 -0.11103 -0.03049 -0.14146 6.20538 R73 6.61637 -0.00018 -0.09116 -0.03780 -0.12897 6.48740 R74 6.28253 0.00008 -0.13579 -0.03687 -0.17269 6.10984 R75 6.25127 -0.00015 -0.13537 -0.03649 -0.17189 6.07937 R76 6.56039 -0.00017 -0.09541 -0.03431 -0.12970 6.43069 R77 2.04996 0.00040 -0.00070 0.00025 -0.00045 2.04951 R78 2.04996 0.00040 -0.00072 0.00025 -0.00047 2.04949 R79 7.49502 0.00005 -0.06044 -0.02984 -0.09033 7.40468 R80 2.05336 0.00042 -0.00072 0.00037 -0.00035 2.05301 R81 2.63815 0.00025 -0.00043 0.00008 -0.00034 2.63781 R82 2.63802 0.00026 -0.00046 0.00008 -0.00038 2.63765 R83 2.74299 -0.00050 -0.00001 0.00057 0.00056 2.74355 R84 2.65962 0.00064 -0.00001 -0.00046 -0.00048 2.65914 R85 2.65981 0.00062 0.00000 -0.00046 -0.00046 2.65935 R86 2.74303 -0.00049 -0.00002 0.00056 0.00054 2.74357 R87 2.63874 0.00028 -0.00047 0.00011 -0.00038 2.63836 R88 2.66041 0.00063 -0.00008 -0.00044 -0.00050 2.65990 R89 2.61528 -0.00037 -0.00049 0.00045 -0.00004 2.61525 R90 2.05347 0.00044 -0.00080 0.00038 -0.00042 2.05305 R91 2.61515 -0.00038 -0.00053 0.00044 -0.00008 2.61507 R92 2.05346 0.00044 -0.00081 0.00038 -0.00043 2.05304 R93 2.63871 0.00030 -0.00053 0.00011 -0.00042 2.63829 R94 2.66049 0.00067 0.00001 -0.00042 -0.00041 2.66009 R95 2.05295 0.00045 -0.00053 0.00041 -0.00012 2.05283 R96 2.61594 -0.00035 -0.00051 0.00047 -0.00005 2.61588 R97 2.05304 0.00044 -0.00057 0.00043 -0.00013 2.05291 R98 2.61595 -0.00032 -0.00054 0.00049 -0.00006 2.61589 R99 2.05302 0.00046 -0.00065 0.00044 -0.00023 2.05279 R100 2.73624 0.00013 -0.00057 0.00049 -0.00007 2.73617 R101 2.69950 0.00033 0.00057 -0.00070 -0.00014 2.69936 R102 2.73624 0.00012 -0.00063 0.00048 -0.00015 2.73608 R103 2.69923 0.00032 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-0.00019 -0.00024 -3.14034 D127 -3.13689 0.00000 0.00076 -0.00038 0.00038 -3.13651 D128 0.00341 -0.00002 0.00015 -0.00039 -0.00024 0.00317 D129 -0.00539 0.00001 -0.00042 0.00001 -0.00042 -0.00580 D130 -3.14119 0.00004 0.00053 -0.00014 0.00038 -3.14081 D131 3.13498 0.00000 -0.00118 0.00009 -0.00110 3.13388 D132 -0.00083 0.00002 -0.00024 -0.00006 -0.00030 -0.00113 D133 0.00100 0.00002 -0.00043 -0.00018 -0.00062 0.00038 D134 3.13776 0.00000 -0.00119 -0.00017 -0.00137 3.13638 D135 -3.13937 0.00004 0.00033 -0.00027 0.00005 -3.13931 D136 -0.00261 0.00002 -0.00043 -0.00026 -0.00070 -0.00331 D137 -0.00019 0.00002 0.00020 -0.00015 0.00005 -0.00015 D138 -3.14071 0.00002 0.00053 -0.00015 0.00038 -3.14033 D139 3.14055 0.00001 -0.00007 -0.00003 -0.00010 3.14045 D140 0.00003 0.00000 0.00026 -0.00003 0.00024 0.00026 D141 -0.00313 0.00000 -0.00018 0.00032 0.00014 -0.00299 D142 3.13774 -0.00001 0.00004 0.00047 0.00052 3.13825 D143 3.13982 0.00001 -0.00017 0.00005 -0.00012 3.13971 D144 -0.00250 0.00000 0.00005 0.00021 0.00026 -0.00224 D145 0.00194 0.00001 -0.00006 0.00011 0.00006 0.00200 D146 3.13775 -0.00002 -0.00100 0.00026 -0.00074 3.13701 D147 -3.13831 0.00002 0.00057 0.00013 0.00071 -3.13760 D148 -0.00251 0.00000 -0.00037 0.00028 -0.00009 -0.00259 D149 -0.00502 0.00001 -0.00017 0.00028 0.00010 -0.00492 D150 -3.14158 0.00002 0.00004 0.00013 0.00016 -3.14141 D151 3.13524 0.00000 -0.00080 0.00026 -0.00055 3.13469 D152 -0.00132 0.00001 -0.00059 0.00011 -0.00049 -0.00180 D153 -0.00522 0.00000 0.00010 0.00019 0.00031 -0.00491 D154 3.13684 -0.00001 -0.00053 0.00029 -0.00023 3.13661 D155 3.14123 0.00002 0.00086 0.00019 0.00105 -3.14091 D156 0.00010 0.00001 0.00022 0.00029 0.00052 0.00062 D157 0.00255 0.00000 0.00002 0.00013 0.00016 0.00271 D158 -3.13885 0.00001 -0.00005 -0.00017 -0.00022 -3.13907 D159 3.13909 -0.00002 -0.00019 0.00028 0.00011 3.13920 D160 -0.00231 0.00000 -0.00026 -0.00002 -0.00027 -0.00258 D161 0.00158 0.00000 0.00015 -0.00043 -0.00028 0.00129 D162 -3.14020 -0.00002 0.00022 -0.00014 0.00008 -3.14012 D163 -3.13931 0.00001 -0.00005 -0.00058 -0.00064 -3.13996 D164 0.00210 -0.00001 0.00002 -0.00029 -0.00028 0.00181 D165 -3.14035 0.00002 -0.00067 -0.00026 -0.00094 -3.14129 D166 0.00122 0.00001 -0.00038 -0.00009 -0.00047 0.00074 D167 0.00052 0.00001 -0.00046 -0.00010 -0.00057 -0.00005 D168 -3.14110 0.00000 -0.00017 0.00006 -0.00010 -3.14120 D169 0.00484 -0.00002 0.00002 -0.00003 -0.00001 0.00483 D170 -3.13721 -0.00001 0.00063 -0.00012 0.00051 -3.13670 D171 -3.13779 -0.00002 -0.00030 -0.00003 -0.00033 -3.13812 D172 0.00335 -0.00001 0.00032 -0.00013 0.00019 0.00354 D173 3.13898 0.00000 -0.00066 0.00011 -0.00055 3.13843 D174 -0.00269 0.00000 -0.00048 0.00004 -0.00044 -0.00314 D175 -0.00155 0.00000 -0.00033 0.00011 -0.00021 -0.00176 D176 3.13996 0.00000 -0.00015 0.00004 -0.00011 3.13985 D177 3.13760 -0.00002 0.00073 0.00083 0.00158 3.13917 D178 -0.00149 -0.00003 -0.00019 0.00094 0.00076 -0.00073 D179 -0.00381 0.00000 0.00066 0.00053 0.00120 -0.00260 D180 3.14029 -0.00002 -0.00026 0.00064 0.00039 3.14068 D181 -0.00154 -0.00001 0.00025 0.00028 0.00053 -0.00101 D182 -3.14156 -0.00001 0.00017 0.00018 0.00036 -3.14121 D183 3.14007 0.00001 -0.00005 0.00011 0.00006 3.14013 D184 0.00005 0.00000 -0.00013 0.00001 -0.00012 -0.00007 D185 3.13895 0.00002 0.00053 0.00001 0.00054 3.13949 D186 -0.01015 0.00009 0.00024 -0.00049 -0.00024 -0.01039 D187 -0.00218 0.00001 -0.00010 0.00011 0.00001 -0.00217 D188 3.13191 0.00008 -0.00039 -0.00039 -0.00077 3.13114 D189 -0.00151 0.00001 0.00012 -0.00008 0.00004 -0.00146 D190 3.14102 0.00000 0.00010 -0.00002 0.00008 3.14110 D191 3.14017 0.00001 -0.00006 0.00000 -0.00007 3.14010 D192 -0.00048 0.00000 -0.00008 0.00005 -0.00003 -0.00052 D193 0.00287 0.00001 -0.00089 -0.00036 -0.00127 0.00159 D194 3.13918 0.00003 -0.00143 -0.00047 -0.00192 3.13726 D195 -3.14128 0.00002 0.00004 -0.00048 -0.00044 3.14147 D196 -0.00496 0.00005 -0.00049 -0.00058 -0.00109 -0.00605 D197 -0.00086 0.00000 -0.00012 -0.00008 -0.00019 -0.00105 D198 -3.14119 0.00001 -0.00019 -0.00010 -0.00029 -3.14148 D199 -3.13479 -0.00007 0.00017 0.00044 0.00060 -3.13419 D200 0.00807 -0.00005 0.00009 0.00042 0.00051 0.00857 D201 0.00278 -0.00001 0.00011 0.00006 0.00017 0.00295 D202 -3.14006 -0.00002 0.00018 0.00008 0.00026 -3.13981 D203 -3.13974 0.00000 0.00013 0.00000 0.00013 -3.13961 D204 0.00059 -0.00001 0.00020 0.00002 0.00022 0.00082 D205 -0.00015 0.00000 0.00044 -0.00005 0.00040 0.00025 D206 -3.13648 -0.00003 0.00098 0.00005 0.00105 -3.13543 D207 3.13988 0.00000 0.00052 0.00005 0.00057 3.14045 D208 0.00354 -0.00002 0.00106 0.00015 0.00123 0.00477 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.121780 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy=-4.868014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069136 1.489692 -0.700109 2 1 0 -0.783442 0.519538 -1.096654 3 6 0 -2.416797 1.745389 -0.439934 4 6 0 -0.077001 2.441705 -0.458255 5 6 0 -2.798712 3.041544 0.091017 6 6 0 -3.419889 0.785931 -0.673327 7 6 0 1.283642 2.187511 -0.714289 8 6 0 -0.457786 3.736418 0.077042 9 6 0 -1.806056 3.993111 0.331003 10 6 0 -4.159445 3.291781 0.347705 11 6 0 0.549224 4.688026 0.323534 12 6 0 2.263050 3.133433 -0.464870 13 1 0 1.572521 1.219833 -1.114516 14 6 0 -4.754010 1.045061 -0.410368 15 1 0 -3.136959 -0.186632 -1.066043 16 1 0 -2.091494 4.962710 0.729350 17 6 0 1.884029 4.423795 0.071580 18 1 0 0.269432 5.658236 0.724429 19 6 0 3.646172 2.880579 -0.720097 20 6 0 -5.136044 2.339516 0.113819 21 6 0 -5.775877 0.072951 -0.639434 22 1 0 -4.450905 4.261240 0.742070 23 6 0 2.911672 5.383573 0.322997 24 6 0 -6.518746 2.585923 0.373491 25 6 0 -7.080157 0.354587 -0.374574 26 6 0 4.589096 3.827560 -0.463117 27 1 0 3.933222 1.914676 -1.123139 28 1 0 -5.487891 -0.900769 -1.023052 29 6 0 -7.457040 1.629865 0.137555 30 6 0 4.216319 5.097174 0.066206 31 1 0 2.631041 6.351987 0.724806 32 1 0 -6.809310 3.555657 0.764917 33 1 0 -7.842764 -0.395350 -0.554575 34 1 0 5.633587 3.618226 -0.667389 35 1 0 -8.502149 1.836483 0.340818 36 1 0 4.981739 5.839722 0.263650 37 6 0 1.806026 -3.993128 -0.331000 38 1 0 2.091454 -4.962727 -0.729353 39 6 0 2.798692 -3.041550 -0.091080 40 6 0 0.457774 -3.736440 -0.076960 41 6 0 2.416808 -1.745355 0.439806 42 6 0 4.159413 -3.291829 -0.347764 43 6 0 -0.549273 -4.688018 -0.323451 44 6 0 0.077041 -2.441744 0.458410 45 6 0 1.069168 -1.489682 0.700110 46 6 0 3.419910 -0.785884 0.673103 47 6 0 -1.283573 -2.187580 0.714595 48 6 0 -1.884073 -4.423736 -0.071516 49 1 0 -0.269514 -5.658227 -0.724370 50 6 0 5.136043 -2.339600 -0.113860 51 1 0 4.450851 -4.261306 -0.742103 52 1 0 0.783486 -0.519522 1.096649 53 6 0 -2.263034 -3.133399 0.465032 54 1 0 -1.572390 -1.219975 1.115028 55 6 0 -2.911779 -5.383412 -0.323069 56 6 0 4.754043 -1.045107 0.410259 57 6 0 6.518745 -2.586100 -0.373436 58 1 0 3.136983 0.186736 1.065691 59 6 0 -3.646162 -2.880408 0.720097 60 6 0 5.775966 -0.073083 0.639419 61 6 0 7.457090 -1.630108 -0.137433 62 6 0 -4.216427 -5.096900 -0.066402 63 1 0 -2.631204 -6.351826 -0.724919 64 1 0 6.809270 -3.555860 -0.764829 65 6 0 7.080251 -0.354812 0.374677 66 6 0 -4.589151 -3.827267 0.462922 67 1 0 -3.933172 -1.914462 1.123075 68 1 0 5.488032 0.900649 1.023042 69 1 0 8.502199 -1.836798 -0.340614 70 1 0 -4.981896 -5.839365 -0.263968 71 1 0 7.842894 0.395067 0.554767 72 1 0 -5.633654 -3.617815 0.667018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0906067 0.0552004 0.0348649 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4515.3931706749 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14147421 A.U. after 12 cycles Convg = 0.4199D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011607 -0.000229607 0.000689981 2 1 -0.000012752 -0.000078720 0.000608140 3 6 -0.000435159 -0.000030624 -0.001528544 4 6 0.000418590 -0.000021260 -0.001535949 5 6 -0.000431247 -0.000068347 0.001594773 6 6 0.001457287 -0.000177440 0.000233051 7 6 -0.001493861 -0.000201897 0.000209058 8 6 0.000447381 -0.000061193 0.001593359 9 6 0.000002455 0.000027431 -0.000454383 10 6 0.001483330 0.000004855 0.000007672 11 6 -0.001477827 0.000000684 0.000005889 12 6 0.000748265 -0.000079460 0.000064654 13 1 0.000428660 -0.000096741 0.000666742 14 6 -0.000789142 -0.000097248 0.000066032 15 1 -0.000458402 -0.000059692 0.000624325 16 1 0.000000130 0.000015732 -0.000558823 17 6 0.000798895 -0.000000808 -0.000013190 18 1 0.000414938 0.000018356 -0.000600607 19 6 -0.001126826 -0.000033072 -0.000758485 20 6 -0.000776491 0.000000898 -0.000015065 21 6 0.001118154 -0.000095988 -0.000743488 22 1 -0.000416533 0.000016345 -0.000598580 23 6 -0.001107590 -0.000035769 0.000875686 24 6 0.001113627 -0.000047941 0.000883580 25 6 -0.000918866 -0.000035780 0.000912000 26 6 0.000900645 -0.000066248 0.000912545 27 1 0.000553007 -0.000095388 0.000739385 28 1 -0.000500923 -0.000006110 0.000695358 29 6 -0.000893516 0.000054869 -0.000907100 30 6 0.000907823 0.000025079 -0.000900838 31 1 0.000536166 0.000024079 -0.000675094 32 1 -0.000533793 0.000037679 -0.000671100 33 1 0.000739878 0.000006988 -0.000144166 34 1 -0.000707438 -0.000082829 -0.000073233 35 1 0.000737387 -0.000013058 0.000145033 36 1 -0.000738456 -0.000002699 0.000141071 37 6 -0.000004885 -0.000027549 0.000454670 38 1 0.000000180 -0.000015676 0.000558830 39 6 0.000432729 0.000068415 -0.001594889 40 6 -0.000445269 0.000061403 -0.001594038 41 6 0.000436841 0.000028244 0.001529976 42 6 -0.001485003 -0.000004642 -0.000007719 43 6 0.001476120 -0.000001475 -0.000005697 44 6 -0.000417722 0.000022052 0.001535836 45 6 0.000011175 0.000227118 -0.000687842 46 6 -0.001461178 0.000174794 -0.000229652 47 6 0.001492715 0.000205780 -0.000213600 48 6 -0.000797439 0.000001058 0.000012881 49 1 -0.000414841 -0.000017653 0.000600633 50 6 0.000777412 -0.000001124 0.000015963 51 1 0.000416819 -0.000016661 0.000598562 52 1 0.000013163 0.000078124 -0.000607637 53 6 -0.000746605 0.000081087 -0.000064904 54 1 -0.000428050 0.000104153 -0.000671176 55 6 0.001106934 0.000035854 -0.000875802 56 6 0.000791467 0.000097953 -0.000067712 57 6 -0.001114444 0.000048019 -0.000883840 58 1 0.000457120 0.000055213 -0.000621740 59 6 0.001124643 0.000032801 0.000757541 60 6 -0.001119156 0.000098408 0.000741849 61 6 0.000893994 -0.000054681 0.000907844 62 6 -0.000907719 -0.000025383 0.000900174 63 1 -0.000536137 -0.000024358 0.000675093 64 1 0.000533844 -0.000037586 0.000671090 65 6 0.000919367 0.000035893 -0.000913148 66 6 -0.000898921 0.000064863 -0.000910049 67 1 -0.000553277 0.000091543 -0.000736644 68 1 0.000501569 0.000007615 -0.000696675 69 1 -0.000737424 0.000012856 -0.000145073 70 1 0.000738375 0.000003129 -0.000140980 71 1 -0.000739939 -0.000006947 0.000144360 72 1 0.000707356 0.000082284 0.000073826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594889 RMS 0.000646785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000855345 RMS 0.000277436 Search for a local minimum. Step number 7 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.55D-04 DEPred=-4.87D-05 R= 5.24D+00 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 5.24D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00019 0.00585 0.00663 0.00707 0.00728 Eigenvalues --- 0.00754 0.00778 0.00874 0.00942 0.00977 Eigenvalues --- 0.01035 0.01146 0.01157 0.01159 0.01273 Eigenvalues --- 0.01424 0.01489 0.01571 0.01604 0.01625 Eigenvalues --- 0.01671 0.01714 0.01754 0.01783 0.01787 Eigenvalues --- 0.01816 0.01849 0.01851 0.01861 0.01867 Eigenvalues --- 0.01884 0.01894 0.01899 0.01907 0.01911 Eigenvalues --- 0.01923 0.01931 0.01949 0.01951 0.01956 Eigenvalues --- 0.01961 0.01979 0.02012 0.02020 0.02030 Eigenvalues --- 0.02033 0.02043 0.02046 0.02081 0.02084 Eigenvalues --- 0.02099 0.02110 0.02157 0.02163 0.02183 Eigenvalues --- 0.02192 0.02215 0.02215 0.02239 0.02239 Eigenvalues --- 0.02245 0.02248 0.02261 0.02263 0.02330 Eigenvalues --- 0.02334 0.02366 0.02366 0.02446 0.02453 Eigenvalues --- 0.02558 0.02560 0.06956 0.07010 0.08450 Eigenvalues --- 0.08815 0.09654 0.09815 0.10883 0.10985 Eigenvalues --- 0.11495 0.12430 0.12435 0.13504 0.13775 Eigenvalues --- 0.14286 0.14363 0.14728 0.15355 0.15384 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16894 0.16905 0.18094 0.18650 0.18679 Eigenvalues --- 0.18854 0.19166 0.19431 0.20383 0.20912 Eigenvalues --- 0.21924 0.21934 0.21984 0.22164 0.22544 Eigenvalues --- 0.22775 0.22824 0.23411 0.23426 0.23618 Eigenvalues --- 0.23619 0.23910 0.24027 0.24592 0.24622 Eigenvalues --- 0.28499 0.28559 0.28660 0.29308 0.29699 Eigenvalues --- 0.30140 0.30723 0.30853 0.31725 0.32035 Eigenvalues --- 0.32125 0.32386 0.32828 0.33307 0.33908 Eigenvalues --- 0.34291 0.34873 0.34941 0.35331 0.35553 Eigenvalues --- 0.36434 0.36440 0.36441 0.36441 0.36446 Eigenvalues --- 0.36449 0.36477 0.36504 0.36505 0.36505 Eigenvalues --- 0.36516 0.36521 0.36548 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36643 0.36677 Eigenvalues --- 0.37475 0.37671 0.37842 0.38006 0.38420 Eigenvalues --- 0.38552 0.38756 0.38758 0.38816 0.38968 Eigenvalues --- 0.39053 0.39845 0.40157 0.40827 0.42033 Eigenvalues --- 0.42108 0.42259 0.45180 0.45613 0.45838 Eigenvalues --- 0.46857 0.47055 0.47306 0.48016 0.48116 Eigenvalues --- 0.48500 0.49027 0.50235 0.51268 0.51391 Eigenvalues --- 0.51513 0.52182 0.52526 0.54243 0.55229 Eigenvalues --- 0.55230 0.56697 0.56854 0.57051 0.59849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.10722521D-05. DIIS coeffs: 3.68576 -5.22790 0.64802 2.50725 -0.61313 Iteration 1 RMS(Cart)= 0.03745307 RMS(Int)= 0.00926279 Iteration 2 RMS(Cart)= 0.01324667 RMS(Int)= 0.00012191 Iteration 3 RMS(Cart)= 0.00005720 RMS(Int)= 0.00009267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05283 0.00059 0.00161 -0.00025 0.00122 2.05404 R2 2.63836 0.00048 0.00099 0.00001 0.00106 2.63942 R3 2.63829 0.00050 0.00098 0.00001 0.00104 2.63933 R4 7.41814 -0.00025 -0.17512 -0.07437 -0.24931 7.16883 R5 7.45657 -0.00008 -0.14388 -0.06508 -0.20861 7.24796 R6 6.18073 0.00005 -0.19613 -0.04286 -0.23890 5.94183 R7 6.23618 -0.00006 -0.16256 -0.03291 -0.19553 6.04065 R8 6.52649 -0.00018 -0.17457 -0.06350 -0.23841 6.28809 R9 6.18073 0.00005 -0.19607 -0.04284 -0.23883 5.94190 R10 6.22728 0.00014 -0.15793 -0.03209 -0.18994 6.03734 R11 2.74355 -0.00066 -0.00249 -0.00030 -0.00276 2.74079 R12 2.65990 0.00081 0.00236 0.00034 0.00272 2.66263 R13 6.52553 -0.00018 -0.17777 -0.06428 -0.24233 6.28320 R14 2.66010 0.00086 0.00241 0.00034 0.00280 2.66290 R15 2.74357 -0.00064 -0.00253 -0.00030 -0.00279 2.74078 R16 6.52627 -0.00018 -0.17483 -0.06348 -0.23863 6.28764 R17 2.63780 0.00044 0.00099 -0.00017 0.00076 2.63857 R18 2.65915 0.00081 0.00224 0.00021 0.00245 2.66160 R19 2.61587 -0.00023 -0.00087 -0.00025 -0.00108 2.61479 R20 2.05290 0.00058 0.00181 -0.00023 0.00143 2.05433 R21 7.39942 -0.00017 -0.17673 -0.07275 -0.24928 7.15014 R22 6.16269 0.00019 -0.19691 -0.04290 -0.23964 5.92305 R23 7.42421 -0.00007 -0.14364 -0.06107 -0.20442 7.21979 R24 6.20528 -0.00021 -0.16752 -0.02965 -0.19729 6.00799 R25 2.61590 -0.00019 -0.00085 -0.00029 -0.00111 2.61480 R26 2.05280 0.00062 0.00172 -0.00020 0.00137 2.05417 R27 7.45623 -0.00008 -0.14405 -0.06504 -0.20874 7.24748 R28 7.39885 -0.00017 -0.17688 -0.07268 -0.24936 7.14948 R29 6.22683 0.00015 -0.15840 -0.03201 -0.19033 6.03651 R30 6.15433 -0.00010 -0.20299 -0.03969 -0.24264 5.91169 R31 2.63765 0.00045 0.00094 -0.00017 0.00072 2.63837 R32 2.65934 0.00079 0.00225 0.00022 0.00245 2.66179 R33 2.05301 0.00056 0.00136 -0.00025 0.00112 2.05412 R34 2.61525 -0.00026 -0.00095 -0.00043 -0.00142 2.61382 R35 2.05305 0.00060 0.00148 -0.00024 0.00124 2.05430 R36 2.61507 -0.00028 -0.00100 -0.00045 -0.00150 2.61357 R37 2.05304 0.00060 0.00148 -0.00023 0.00125 2.05429 R38 2.73617 0.00013 0.00098 -0.00065 0.00031 2.73648 R39 2.70046 0.00035 0.00155 0.00038 0.00190 2.70235 R40 6.48851 -0.00021 -0.17848 -0.05925 -0.23814 6.25037 R41 6.52464 -0.00018 -0.17806 -0.06415 -0.24250 6.28215 R42 6.23544 -0.00006 -0.16288 -0.03279 -0.19574 6.03970 R43 6.16159 0.00019 -0.19745 -0.04268 -0.23996 5.92163 R44 2.73608 0.00011 0.00088 -0.00066 0.00018 2.73626 R45 2.70018 0.00039 0.00135 0.00052 0.00186 2.70204 R46 6.48702 -0.00026 -0.18195 -0.06125 -0.24352 6.24350 R47 6.15526 -0.00010 -0.20249 -0.03985 -0.24230 5.91296 R48 6.48905 -0.00021 -0.17813 -0.05932 -0.23785 6.25120 R49 6.18319 0.00029 -0.15645 -0.02726 -0.18349 5.99970 R50 2.69936 0.00035 0.00127 0.00040 0.00169 2.70104 R51 2.57164 -0.00027 -0.00073 -0.00041 -0.00118 2.57046 R52 2.05086 0.00059 0.00214 -0.00033 0.00164 2.05250 R53 7.42428 -0.00007 -0.14365 -0.06112 -0.20448 7.21980 R54 6.18293 0.00029 -0.15701 -0.02718 -0.18397 5.99895 R55 7.34528 -0.00007 -0.17367 -0.06833 -0.24195 7.10333 R56 6.07984 -0.00007 -0.19929 -0.03190 -0.23115 5.84869 R57 2.69908 0.00033 0.00131 0.00036 0.00167 2.70075 R58 2.57073 -0.00022 -0.00099 -0.00037 -0.00136 2.56937 R59 2.05123 0.00051 0.00191 -0.00027 0.00135 2.05258 R60 7.34478 -0.00007 -0.17403 -0.06821 -0.24220 7.10258 R61 6.10934 0.00025 -0.19835 -0.03901 -0.23714 5.87220 R62 7.40348 0.00006 -0.13412 -0.06361 -0.19744 7.20605 R63 2.57035 -0.00022 -0.00108 -0.00041 -0.00149 2.56887 R64 2.05105 0.00067 0.00184 -0.00034 0.00150 2.05256 R65 2.57038 -0.00022 -0.00100 -0.00039 -0.00138 2.56900 R66 2.05105 0.00067 0.00184 -0.00034 0.00150 2.05255 R67 2.69288 0.00062 0.00267 -0.00023 0.00246 2.69533 R68 2.04961 0.00057 0.00136 -0.00015 0.00122 2.05083 R69 2.69315 0.00059 0.00266 -0.00021 0.00244 2.69559 R70 2.04973 0.00059 0.00139 -0.00015 0.00128 2.05101 R71 6.43161 -0.00021 -0.16871 -0.05203 -0.22120 6.21042 R72 6.20538 -0.00021 -0.16784 -0.02967 -0.19764 6.00775 R73 6.48740 -0.00026 -0.18191 -0.06135 -0.24357 6.24382 R74 6.10984 0.00024 -0.19850 -0.03904 -0.23731 5.87253 R75 6.07937 -0.00007 -0.19930 -0.03189 -0.23114 5.84823 R76 6.43069 -0.00021 -0.16912 -0.05192 -0.22150 6.20920 R77 2.04951 0.00057 0.00135 -0.00015 0.00120 2.05071 R78 2.04949 0.00057 0.00132 -0.00014 0.00118 2.05067 R79 7.40468 0.00006 -0.13339 -0.06383 -0.19691 7.20777 R80 2.05301 0.00056 0.00137 -0.00025 0.00112 2.05412 R81 2.63781 0.00043 0.00098 -0.00017 0.00076 2.63857 R82 2.63765 0.00045 0.00094 -0.00017 0.00072 2.63837 R83 2.74355 -0.00066 -0.00248 -0.00030 -0.00276 2.74080 R84 2.65914 0.00081 0.00224 0.00022 0.00246 2.66160 R85 2.65935 0.00079 0.00225 0.00022 0.00244 2.66179 R86 2.74357 -0.00064 -0.00253 -0.00029 -0.00279 2.74078 R87 2.63836 0.00048 0.00098 0.00001 0.00106 2.63942 R88 2.65990 0.00081 0.00237 0.00034 0.00273 2.66263 R89 2.61525 -0.00026 -0.00096 -0.00043 -0.00142 2.61382 R90 2.05305 0.00060 0.00149 -0.00024 0.00125 2.05430 R91 2.61507 -0.00028 -0.00099 -0.00045 -0.00150 2.61357 R92 2.05304 0.00060 0.00148 -0.00023 0.00125 2.05429 R93 2.63829 0.00050 0.00098 0.00001 0.00105 2.63934 R94 2.66009 0.00085 0.00240 0.00034 0.00280 2.66289 R95 2.05283 0.00059 0.00161 -0.00025 0.00122 2.05405 R96 2.61588 -0.00023 -0.00087 -0.00025 -0.00109 2.61480 R97 2.05291 0.00058 0.00182 -0.00024 0.00143 2.05434 R98 2.61589 -0.00019 -0.00085 -0.00028 -0.00110 2.61479 R99 2.05279 0.00062 0.00171 -0.00020 0.00138 2.05416 R100 2.73617 0.00013 0.00098 -0.00065 0.00031 2.73647 R101 2.69936 0.00035 0.00127 0.00039 0.00169 2.70105 R102 2.73608 0.00011 0.00088 -0.00066 0.00018 2.73626 R103 2.69907 0.00033 0.00131 0.00036 0.00167 2.70075 R104 2.70046 0.00035 0.00155 0.00038 0.00189 2.70235 R105 2.57036 -0.00022 -0.00108 -0.00041 -0.00149 2.56887 R106 2.05105 0.00067 0.00184 -0.00034 0.00150 2.05256 R107 2.70017 0.00039 0.00135 0.00052 0.00186 2.70203 R108 2.57038 -0.00022 -0.00100 -0.00039 -0.00138 2.56900 R109 2.05105 0.00067 0.00184 -0.00034 0.00150 2.05255 R110 2.57163 -0.00027 -0.00074 -0.00041 -0.00118 2.57046 R111 2.05087 0.00059 0.00214 -0.00034 0.00163 2.05250 R112 2.57074 -0.00022 -0.00099 -0.00037 -0.00136 2.56937 R113 2.05122 0.00051 0.00191 -0.00027 0.00135 2.05257 R114 2.69287 0.00062 0.00267 -0.00023 0.00246 2.69533 R115 2.04951 0.00057 0.00135 -0.00015 0.00120 2.05071 R116 2.69316 0.00059 0.00266 -0.00021 0.00244 2.69560 R117 2.04949 0.00057 0.00132 -0.00014 0.00118 2.05067 R118 2.04961 0.00057 0.00136 -0.00015 0.00122 2.05083 R119 2.04973 0.00059 0.00139 -0.00015 0.00128 2.05101 A1 2.07767 0.00014 0.00094 -0.00020 0.00081 2.07847 A2 2.07753 0.00019 0.00115 -0.00003 0.00117 2.07871 A3 2.12796 -0.00033 -0.00209 0.00023 -0.00198 2.12598 A4 2.07782 0.00018 0.00107 -0.00011 0.00102 2.07884 A5 2.13194 -0.00022 -0.00192 0.00041 -0.00156 2.13038 A6 2.07343 0.00004 0.00085 -0.00031 0.00053 2.07396 A7 2.13206 -0.00019 -0.00186 0.00040 -0.00151 2.13055 A8 2.07783 0.00013 0.00107 -0.00020 0.00092 2.07875 A9 2.07329 0.00006 0.00079 -0.00020 0.00059 2.07389 A10 2.07649 0.00015 0.00094 -0.00016 0.00079 2.07728 A11 2.07129 0.00009 0.00054 -0.00014 0.00044 2.07172 A12 2.13541 -0.00024 -0.00148 0.00030 -0.00123 2.13418 A13 2.12673 -0.00019 -0.00150 0.00021 -0.00139 2.12534 A14 2.07669 -0.00023 -0.00301 0.00042 -0.00247 2.07422 A15 2.07976 0.00041 0.00451 -0.00064 0.00385 2.08360 A16 2.12671 -0.00022 -0.00135 0.00020 -0.00129 2.12543 A17 2.07707 -0.00024 -0.00325 0.00028 -0.00280 2.07427 A18 2.07939 0.00045 0.00460 -0.00048 0.00409 2.08348 A19 2.07652 0.00018 0.00097 -0.00007 0.00092 2.07744 A20 2.07137 0.00008 0.00052 -0.00024 0.00032 2.07169 A21 2.13529 -0.00026 -0.00149 0.00031 -0.00124 2.13405 A22 2.12973 -0.00031 -0.00196 0.00031 -0.00166 2.12807 A23 2.07671 0.00016 0.00095 -0.00013 0.00082 2.07753 A24 2.07675 0.00015 0.00101 -0.00017 0.00084 2.07759 A25 2.12845 -0.00018 -0.00118 0.00028 -0.00092 2.12753 A26 2.07639 -0.00035 -0.00320 0.00036 -0.00284 2.07355 A27 2.07835 0.00052 0.00438 -0.00063 0.00376 2.08211 A28 2.12848 -0.00017 -0.00112 0.00027 -0.00086 2.12761 A29 2.07628 -0.00034 -0.00329 0.00042 -0.00286 2.07342 A30 2.07843 0.00051 0.00441 -0.00069 0.00372 2.08216 A31 2.08349 0.00014 0.00058 -0.00004 0.00066 2.08415 A32 2.13141 -0.00007 -0.00053 0.00013 -0.00055 2.13086 A33 2.06829 -0.00007 -0.00004 -0.00009 -0.00011 2.06818 A34 2.08339 0.00014 0.00075 0.00003 0.00088 2.08427 A35 2.13110 -0.00011 -0.00091 0.00019 -0.00086 2.13024 A36 2.06870 -0.00003 0.00015 -0.00021 -0.00002 2.06867 A37 2.08302 0.00011 0.00060 0.00002 0.00058 2.08360 A38 2.13363 -0.00008 -0.00047 0.00006 -0.00039 2.13324 A39 2.06654 -0.00003 -0.00013 -0.00008 -0.00020 2.06634 A40 2.11038 0.00007 -0.00017 0.00010 -0.00012 2.11026 A41 2.07124 -0.00043 -0.00460 0.00040 -0.00403 2.06720 A42 2.10157 0.00036 0.00477 -0.00050 0.00415 2.10572 A43 2.08308 0.00009 0.00055 -0.00006 0.00046 2.08354 A44 2.13378 -0.00005 -0.00021 0.00010 -0.00008 2.13371 A45 2.06632 -0.00004 -0.00034 -0.00003 -0.00038 2.06594 A46 2.11018 0.00004 -0.00002 0.00018 0.00014 2.11032 A47 2.06828 -0.00050 -0.00512 0.00050 -0.00464 2.06364 A48 2.10470 0.00046 0.00514 -0.00068 0.00449 2.10919 A49 2.11220 0.00008 0.00025 0.00010 0.00034 2.11254 A50 2.06992 -0.00059 -0.00479 0.00047 -0.00431 2.06561 A51 2.10107 0.00051 0.00454 -0.00058 0.00397 2.10503 A52 2.11182 0.00008 0.00019 0.00017 0.00035 2.11217 A53 2.07016 -0.00059 -0.00466 0.00042 -0.00424 2.06593 A54 2.10120 0.00051 0.00447 -0.00059 0.00389 2.10509 A55 2.10461 -0.00002 -0.00005 -0.00002 -0.00008 2.10453 A56 2.09286 0.00051 0.00410 -0.00011 0.00399 2.09685 A57 2.08572 -0.00050 -0.00405 0.00014 -0.00392 2.08180 A58 2.10461 0.00001 0.00021 0.00000 0.00029 2.10491 A59 2.09135 0.00037 0.00397 -0.00012 0.00358 2.09494 A60 2.08720 -0.00038 -0.00418 0.00012 -0.00387 2.08333 A61 2.10473 -0.00003 0.00007 -0.00007 0.00000 2.10474 A62 2.09246 0.00051 0.00388 -0.00011 0.00377 2.09623 A63 2.08599 -0.00048 -0.00395 0.00018 -0.00377 2.08222 A64 2.10435 -0.00006 -0.00012 -0.00003 -0.00020 2.10414 A65 2.09256 0.00053 0.00407 -0.00008 0.00401 2.09657 A66 2.08628 -0.00047 -0.00394 0.00011 -0.00381 2.08247 A67 2.07670 0.00016 0.00095 -0.00013 0.00082 2.07752 A68 2.07676 0.00015 0.00101 -0.00017 0.00084 2.07760 A69 2.12973 -0.00031 -0.00196 0.00031 -0.00166 2.12807 A70 2.07650 0.00015 0.00095 -0.00016 0.00080 2.07730 A71 2.13539 -0.00024 -0.00149 0.00030 -0.00123 2.13416 A72 2.07129 0.00009 0.00054 -0.00014 0.00044 2.07172 A73 2.13531 -0.00026 -0.00148 0.00030 -0.00124 2.13407 A74 2.07650 0.00018 0.00096 -0.00006 0.00092 2.07742 A75 2.07137 0.00008 0.00052 -0.00024 0.00033 2.07170 A76 2.07781 0.00018 0.00106 -0.00010 0.00102 2.07883 A77 2.07343 0.00004 0.00085 -0.00031 0.00053 2.07397 A78 2.13194 -0.00022 -0.00191 0.00041 -0.00155 2.13039 A79 2.12845 -0.00018 -0.00118 0.00028 -0.00092 2.12753 A80 2.07639 -0.00035 -0.00321 0.00036 -0.00284 2.07355 A81 2.07835 0.00052 0.00439 -0.00063 0.00376 2.08211 A82 2.12848 -0.00017 -0.00112 0.00027 -0.00086 2.12762 A83 2.07627 -0.00034 -0.00329 0.00042 -0.00286 2.07341 A84 2.07843 0.00051 0.00441 -0.00069 0.00372 2.08216 A85 2.07785 0.00013 0.00109 -0.00020 0.00092 2.07877 A86 2.07328 0.00006 0.00077 -0.00020 0.00059 2.07387 A87 2.13205 -0.00019 -0.00186 0.00040 -0.00151 2.13054 A88 2.12796 -0.00033 -0.00210 0.00023 -0.00198 2.12598 A89 2.07767 0.00014 0.00094 -0.00020 0.00081 2.07848 A90 2.07754 0.00019 0.00115 -0.00003 0.00117 2.07871 A91 2.12671 -0.00018 -0.00151 0.00021 -0.00139 2.12533 A92 2.07669 -0.00023 -0.00301 0.00043 -0.00246 2.07423 A93 2.07977 0.00041 0.00452 -0.00065 0.00384 2.08361 A94 2.12673 -0.00022 -0.00134 0.00019 -0.00129 2.12545 A95 2.07705 -0.00024 -0.00325 0.00029 -0.00280 2.07426 A96 2.07939 0.00045 0.00459 -0.00048 0.00408 2.08347 A97 2.08301 0.00011 0.00059 0.00002 0.00058 2.08359 A98 2.13365 -0.00008 -0.00046 0.00006 -0.00038 2.13326 A99 2.06652 -0.00003 -0.00013 -0.00008 -0.00020 2.06633 A100 2.08308 0.00009 0.00055 -0.00007 0.00046 2.08354 A101 2.13377 -0.00005 -0.00022 0.00010 -0.00008 2.13369 A102 2.06633 -0.00004 -0.00033 -0.00003 -0.00038 2.06595 A103 2.08348 0.00014 0.00058 -0.00004 0.00066 2.08414 A104 2.13140 -0.00007 -0.00054 0.00013 -0.00056 2.13085 A105 2.06830 -0.00007 -0.00003 -0.00009 -0.00011 2.06820 A106 2.11220 0.00008 0.00025 0.00010 0.00034 2.11254 A107 2.06992 -0.00059 -0.00478 0.00047 -0.00430 2.06562 A108 2.10106 0.00051 0.00453 -0.00058 0.00396 2.10503 A109 2.08339 0.00014 0.00076 0.00003 0.00089 2.08428 A110 2.13111 -0.00011 -0.00090 0.00018 -0.00086 2.13025 A111 2.06869 -0.00003 0.00014 -0.00021 -0.00003 2.06866 A112 2.11182 0.00008 0.00019 0.00017 0.00035 2.11217 A113 2.07016 -0.00059 -0.00466 0.00042 -0.00424 2.06592 A114 2.10120 0.00051 0.00447 -0.00059 0.00389 2.10509 A115 2.11038 0.00007 -0.00017 0.00010 -0.00012 2.11025 A116 2.07124 -0.00043 -0.00460 0.00039 -0.00403 2.06720 A117 2.10157 0.00036 0.00477 -0.00049 0.00415 2.10572 A118 2.11019 0.00004 -0.00002 0.00018 0.00014 2.11033 A119 2.06828 -0.00050 -0.00513 0.00050 -0.00464 2.06364 A120 2.10469 0.00046 0.00513 -0.00067 0.00449 2.10918 A121 2.10473 -0.00003 0.00007 -0.00007 0.00000 2.10473 A122 2.09246 0.00051 0.00388 -0.00011 0.00377 2.09623 A123 2.08600 -0.00048 -0.00395 0.00018 -0.00377 2.08223 A124 2.10435 -0.00006 -0.00012 -0.00003 -0.00020 2.10415 A125 2.09256 0.00053 0.00406 -0.00008 0.00401 2.09656 A126 2.08627 -0.00047 -0.00394 0.00011 -0.00381 2.08247 A127 2.10461 -0.00002 -0.00005 -0.00002 -0.00008 2.10453 A128 2.09285 0.00051 0.00410 -0.00011 0.00399 2.09684 A129 2.08572 -0.00050 -0.00405 0.00014 -0.00391 2.08181 A130 2.10461 0.00001 0.00021 0.00000 0.00029 2.10490 A131 2.09135 0.00037 0.00396 -0.00012 0.00357 2.09493 A132 2.08721 -0.00038 -0.00417 0.00012 -0.00386 2.08335 D1 3.14077 -0.00006 -0.00003 -0.00099 -0.00099 3.13977 D2 0.00117 -0.00003 0.00018 -0.00087 -0.00065 0.00052 D3 0.00577 -0.00002 0.00009 -0.00097 -0.00095 0.00482 D4 -3.13383 0.00001 0.00029 -0.00084 -0.00061 -3.13443 D5 0.00259 0.00000 -0.00092 0.00025 -0.00076 0.00184 D6 -3.13708 0.00003 -0.00051 0.00024 -0.00033 -3.13741 D7 3.13759 -0.00004 -0.00104 0.00023 -0.00080 3.13678 D8 -0.00209 -0.00001 -0.00062 0.00022 -0.00037 -0.00246 D9 -0.00435 0.00004 0.00040 0.00083 0.00129 -0.00306 D10 3.13930 0.00007 0.00025 0.00087 0.00117 3.14047 D11 3.13531 0.00001 0.00021 0.00071 0.00096 3.13627 D12 -0.00422 0.00004 0.00005 0.00075 0.00084 -0.00338 D13 3.13908 -0.00006 0.00065 -0.00027 0.00038 3.13946 D14 0.00313 -0.00003 0.00101 0.00031 0.00123 0.00436 D15 -0.00052 -0.00003 0.00085 -0.00015 0.00072 0.00020 D16 -3.13647 0.00000 0.00121 0.00043 0.00157 -3.13490 D17 -3.13498 0.00001 -0.00065 -0.00106 -0.00176 -3.13673 D18 0.00156 -0.00001 -0.00022 -0.00123 -0.00140 0.00016 D19 0.00470 -0.00002 -0.00106 -0.00105 -0.00218 0.00252 D20 3.14124 -0.00004 -0.00063 -0.00122 -0.00182 3.13942 D21 -0.00305 0.00003 0.00067 0.00067 0.00137 -0.00168 D22 3.13665 0.00000 0.00115 0.00070 0.00187 3.13852 D23 3.14040 0.00005 0.00107 0.00066 0.00178 -3.14100 D24 -0.00309 0.00002 0.00155 0.00069 0.00229 -0.00080 D25 -0.00075 -0.00003 -0.00035 0.00006 -0.00030 -0.00105 D26 -3.14042 0.00000 -0.00065 -0.00014 -0.00081 -3.14123 D27 3.13871 -0.00005 -0.00019 0.00002 -0.00017 3.13853 D28 -0.00097 -0.00002 -0.00049 -0.00018 -0.00068 -0.00165 D29 0.00442 0.00000 -0.00055 -0.00062 -0.00121 0.00322 D30 -3.13821 -0.00003 -0.00027 -0.00068 -0.00096 -3.13917 D31 -3.13504 0.00002 -0.00071 -0.00059 -0.00133 -3.13637 D32 0.00552 0.00000 -0.00043 -0.00064 -0.00109 0.00442 D33 0.00505 0.00000 -0.00124 -0.00058 -0.00189 0.00317 D34 -3.13643 0.00002 -0.00102 -0.00051 -0.00157 -3.13800 D35 3.14100 -0.00004 -0.00161 -0.00116 -0.00277 3.13823 D36 -0.00049 -0.00002 -0.00139 -0.00109 -0.00245 -0.00294 D37 -0.00251 0.00001 -0.00043 0.00057 0.00018 -0.00233 D38 3.13936 -0.00002 0.00034 0.00053 0.00086 3.14023 D39 -3.13904 0.00003 -0.00085 0.00074 -0.00016 -3.13921 D40 0.00283 0.00000 -0.00007 0.00070 0.00052 0.00335 D41 0.00443 0.00000 -0.00019 -0.00080 -0.00102 0.00340 D42 -3.13908 -0.00003 0.00012 -0.00061 -0.00051 -3.13960 D43 -3.13519 0.00003 -0.00069 -0.00083 -0.00155 -3.13675 D44 0.00448 0.00000 -0.00039 -0.00064 -0.00104 0.00344 D45 -0.00066 -0.00002 -0.00056 0.00015 -0.00041 -0.00107 D46 -3.14120 0.00001 -0.00122 -0.00002 -0.00125 3.14073 D47 3.13896 -0.00005 -0.00006 0.00018 0.00012 3.13908 D48 -0.00158 -0.00002 -0.00072 0.00001 -0.00072 -0.00230 D49 0.00008 -0.00003 0.00017 -0.00010 0.00005 0.00012 D50 3.14025 -0.00003 0.00002 0.00000 0.00002 3.14027 D51 -3.14047 -0.00001 -0.00012 -0.00005 -0.00019 -3.14067 D52 -0.00030 0.00000 -0.00026 0.00006 -0.00022 -0.00052 D53 0.00288 0.00001 -0.00094 -0.00064 -0.00160 0.00128 D54 -3.13838 0.00002 -0.00157 -0.00065 -0.00222 -3.14061 D55 -3.13976 -0.00002 -0.00028 -0.00047 -0.00076 -3.14053 D56 0.00216 0.00000 -0.00090 -0.00048 -0.00139 0.00077 D57 -0.00133 0.00000 0.00145 0.00029 0.00174 0.00041 D58 3.13995 -0.00002 0.00206 0.00030 0.00234 -3.14090 D59 3.13999 0.00003 0.00071 0.00033 0.00108 3.14107 D60 -0.00191 0.00001 0.00131 0.00033 0.00168 -0.00024 D61 -3.13923 0.00003 -0.00316 -0.00042 -0.00358 3.14038 D62 0.00079 0.00005 -0.00294 -0.00187 -0.00473 -0.00394 D63 0.00265 0.00000 -0.00239 -0.00046 -0.00290 -0.00026 D64 -3.14052 0.00002 -0.00217 -0.00190 -0.00406 3.13861 D65 -0.00486 0.00003 0.00072 0.00072 0.00151 -0.00336 D66 3.13810 0.00003 0.00086 0.00062 0.00153 3.13963 D67 3.13663 0.00002 0.00051 0.00065 0.00120 3.13783 D68 -0.00360 0.00001 0.00065 0.00055 0.00122 -0.00237 D69 -3.13950 -0.00003 -0.00090 -0.00048 -0.00142 -3.14091 D70 0.01041 -0.00013 0.00040 -0.00092 -0.00070 0.00971 D71 0.00220 -0.00001 -0.00068 -0.00041 -0.00110 0.00110 D72 -3.13107 -0.00012 0.00061 -0.00085 -0.00039 -3.13146 D73 3.14140 -0.00004 0.00103 0.00010 0.00111 -3.14068 D74 -0.00068 -0.00001 0.00021 0.00024 0.00045 -0.00023 D75 0.00013 -0.00002 0.00041 0.00009 0.00049 0.00062 D76 3.14124 0.00000 -0.00041 0.00024 -0.00017 3.14107 D77 -0.00155 -0.00001 0.00174 0.00016 0.00194 0.00038 D78 -3.13720 -0.00005 0.00218 -0.00027 0.00186 -3.13534 D79 -3.14154 -0.00003 0.00154 0.00163 0.00312 -3.13842 D80 0.00599 -0.00007 0.00198 0.00121 0.00305 0.00904 D81 -3.13838 0.00000 -0.00013 -0.00039 -0.00055 -3.13893 D82 0.00317 0.00000 0.00010 -0.00044 -0.00036 0.00281 D83 0.00180 0.00000 -0.00028 -0.00029 -0.00057 0.00123 D84 -3.13983 0.00000 -0.00004 -0.00034 -0.00038 -3.14021 D85 0.00106 -0.00001 0.00031 -0.00001 0.00030 0.00136 D86 3.14150 -0.00002 0.00070 -0.00045 0.00022 -3.14147 D87 3.13416 0.00010 -0.00105 0.00045 -0.00048 3.13369 D88 -0.00859 0.00008 -0.00066 0.00000 -0.00056 -0.00914 D89 0.00102 0.00001 -0.00112 -0.00040 -0.00152 -0.00051 D90 3.14119 0.00002 -0.00084 -0.00008 -0.00090 3.14029 D91 -3.14008 -0.00001 -0.00029 -0.00055 -0.00085 -3.14093 D92 0.00009 0.00000 -0.00001 -0.00022 -0.00022 -0.00014 D93 0.00147 -0.00001 -0.00010 -0.00012 -0.00024 0.00123 D94 -3.14111 0.00000 -0.00027 0.00024 -0.00002 -3.14113 D95 -3.14008 -0.00001 -0.00034 -0.00008 -0.00044 -3.14052 D96 0.00052 0.00000 -0.00051 0.00028 -0.00022 0.00030 D97 -0.00297 0.00002 0.00009 0.00028 0.00039 -0.00258 D98 3.13960 0.00000 0.00025 -0.00008 0.00017 3.13977 D99 3.13977 0.00004 -0.00031 0.00073 0.00047 3.14024 D100 -0.00084 0.00002 -0.00014 0.00037 0.00025 -0.00059 D101 -0.00032 0.00001 0.00005 0.00028 0.00032 0.00000 D102 -3.14049 0.00000 -0.00024 -0.00004 -0.00031 -3.14080 D103 3.13534 0.00005 -0.00037 0.00070 0.00042 3.13576 D104 -0.00483 0.00004 -0.00066 0.00038 -0.00021 -0.00504 D105 3.14036 0.00000 0.00062 0.00014 0.00078 3.14114 D106 0.00089 0.00002 0.00044 0.00018 0.00064 0.00153 D107 0.00068 0.00003 0.00030 -0.00005 0.00026 0.00095 D108 -3.13879 0.00005 0.00013 0.00000 0.00013 -3.13866 D109 -0.00455 0.00000 0.00036 0.00065 0.00102 -0.00353 D110 3.13903 0.00003 -0.00014 0.00062 0.00051 3.13954 D111 3.13513 -0.00003 0.00067 0.00084 0.00154 3.13667 D112 -0.00448 0.00000 0.00018 0.00081 0.00102 -0.00345 D113 0.00446 -0.00004 -0.00036 -0.00085 -0.00127 0.00319 D114 -3.13529 -0.00001 -0.00021 -0.00072 -0.00097 -3.13626 D115 -3.13918 -0.00007 -0.00019 -0.00089 -0.00114 -3.14031 D116 0.00426 -0.00004 -0.00005 -0.00076 -0.00084 0.00342 D117 3.13512 -0.00002 0.00077 0.00058 0.00138 3.13650 D118 -0.00548 0.00000 0.00046 0.00064 0.00112 -0.00435 D119 -0.00436 0.00000 0.00060 0.00062 0.00124 -0.00311 D120 3.13824 0.00003 0.00029 0.00068 0.00099 3.13922 D121 -3.13887 0.00005 0.00008 -0.00020 -0.00011 -3.13898 D122 0.00163 0.00002 0.00073 -0.00002 0.00072 0.00234 D123 0.00074 0.00002 0.00057 -0.00017 0.00040 0.00115 D124 3.14124 -0.00001 0.00122 0.00001 0.00123 -3.14072 D125 0.00317 -0.00003 -0.00061 -0.00069 -0.00132 0.00185 D126 -3.14034 -0.00005 -0.00102 -0.00067 -0.00174 3.14110 D127 -3.13651 0.00000 -0.00108 -0.00072 -0.00182 -3.13832 D128 0.00317 -0.00002 -0.00150 -0.00069 -0.00224 0.00093 D129 -0.00580 0.00002 -0.00007 0.00097 0.00097 -0.00483 D130 -3.14081 0.00006 0.00003 0.00100 0.00101 -3.13980 D131 3.13388 -0.00001 -0.00022 0.00084 0.00067 3.13455 D132 -0.00113 0.00003 -0.00012 0.00087 0.00071 -0.00042 D133 0.00038 0.00003 -0.00092 0.00017 -0.00077 -0.00039 D134 3.13638 0.00000 -0.00124 -0.00042 -0.00159 3.13479 D135 -3.13931 0.00006 -0.00078 0.00030 -0.00046 -3.13977 D136 -0.00331 0.00003 -0.00109 -0.00029 -0.00129 -0.00460 D137 -0.00015 0.00003 -0.00020 0.00011 -0.00007 -0.00022 D138 -3.14033 0.00003 -0.00007 0.00001 -0.00006 -3.14039 D139 3.14045 0.00001 0.00010 0.00005 0.00018 3.14063 D140 0.00026 0.00001 0.00024 -0.00005 0.00019 0.00046 D141 -0.00299 -0.00001 0.00089 0.00065 0.00156 -0.00142 D142 3.13825 -0.00002 0.00149 0.00066 0.00216 3.14042 D143 3.13971 0.00002 0.00024 0.00048 0.00074 3.14044 D144 -0.00224 0.00000 0.00085 0.00049 0.00134 -0.00090 D145 0.00200 0.00001 0.00055 -0.00021 0.00032 0.00232 D146 3.13701 -0.00003 0.00045 -0.00024 0.00027 3.13729 D147 -3.13760 0.00004 0.00098 -0.00023 0.00075 -3.13685 D148 -0.00259 0.00000 0.00088 -0.00026 0.00071 -0.00188 D149 -0.00492 0.00002 0.00097 0.00109 0.00213 -0.00279 D150 -3.14141 0.00004 0.00056 0.00125 0.00179 -3.13962 D151 3.13469 -0.00001 0.00054 0.00111 0.00170 3.13639 D152 -0.00180 0.00001 0.00013 0.00128 0.00136 -0.00045 D153 -0.00491 0.00000 0.00133 0.00057 0.00195 -0.00296 D154 3.13661 -0.00002 0.00113 0.00049 0.00165 3.13826 D155 -3.14091 0.00004 0.00165 0.00115 0.00280 -3.13811 D156 0.00062 0.00002 0.00146 0.00107 0.00250 0.00312 D157 0.00271 -0.00001 0.00049 -0.00061 -0.00017 0.00254 D158 -3.13907 0.00002 -0.00023 -0.00058 -0.00082 -3.13989 D159 3.13920 -0.00003 0.00088 -0.00077 0.00015 3.13935 D160 -0.00258 0.00000 0.00016 -0.00074 -0.00049 -0.00307 D161 0.00129 0.00000 -0.00143 -0.00028 -0.00171 -0.00041 D162 -3.14012 -0.00003 -0.00074 -0.00030 -0.00108 -3.14120 D163 -3.13996 0.00002 -0.00201 -0.00028 -0.00228 3.14094 D164 0.00181 -0.00001 -0.00132 -0.00031 -0.00166 0.00015 D165 -3.14129 0.00004 -0.00097 -0.00011 -0.00106 3.14083 D166 0.00074 0.00001 -0.00018 -0.00025 -0.00042 0.00032 D167 -0.00005 0.00002 -0.00038 -0.00010 -0.00047 -0.00052 D168 -3.14120 0.00000 0.00042 -0.00024 0.00017 -3.14103 D169 0.00483 -0.00003 -0.00075 -0.00071 -0.00153 0.00330 D170 -3.13670 -0.00002 -0.00057 -0.00064 -0.00125 -3.13794 D171 -3.13812 -0.00003 -0.00088 -0.00061 -0.00154 -3.13966 D172 0.00354 -0.00001 -0.00069 -0.00054 -0.00126 0.00228 D173 3.13843 0.00000 0.00018 0.00039 0.00059 3.13902 D174 -0.00314 0.00000 -0.00007 0.00044 0.00038 -0.00275 D175 -0.00176 0.00000 0.00031 0.00028 0.00060 -0.00117 D176 3.13985 0.00000 0.00006 0.00033 0.00039 3.14025 D177 3.13917 -0.00003 0.00308 0.00041 0.00349 -3.14052 D178 -0.00073 -0.00005 0.00290 0.00184 0.00466 0.00393 D179 -0.00260 0.00000 0.00236 0.00043 0.00285 0.00025 D180 3.14068 -0.00002 0.00218 0.00187 0.00402 -3.13849 D181 -0.00101 -0.00001 0.00110 0.00040 0.00150 0.00048 D182 -3.14121 -0.00002 0.00082 0.00008 0.00087 -3.14034 D183 3.14013 0.00001 0.00029 0.00054 0.00084 3.14097 D184 -0.00007 0.00000 0.00001 0.00022 0.00022 0.00015 D185 3.13949 0.00003 0.00089 0.00048 0.00141 3.14091 D186 -0.01039 0.00013 -0.00038 0.00092 0.00072 -0.00967 D187 -0.00217 0.00001 0.00070 0.00040 0.00112 -0.00105 D188 3.13114 0.00012 -0.00056 0.00084 0.00043 3.13157 D189 -0.00146 0.00001 0.00010 0.00012 0.00024 -0.00122 D190 3.14110 0.00000 0.00026 -0.00023 0.00001 3.14112 D191 3.14010 0.00001 0.00035 0.00007 0.00045 3.14055 D192 -0.00052 0.00000 0.00051 -0.00028 0.00022 -0.00029 D193 0.00159 0.00001 -0.00170 -0.00015 -0.00189 -0.00029 D194 3.13726 0.00005 -0.00212 0.00027 -0.00181 3.13546 D195 3.14147 0.00003 -0.00154 -0.00161 -0.00310 3.13837 D196 -0.00605 0.00007 -0.00197 -0.00119 -0.00301 -0.00906 D197 -0.00105 0.00001 -0.00030 0.00000 -0.00029 -0.00135 D198 -3.14148 0.00002 -0.00069 0.00045 -0.00021 3.14150 D199 -3.13419 -0.00010 0.00103 -0.00045 0.00046 -3.13373 D200 0.00857 -0.00008 0.00064 0.00000 0.00055 0.00912 D201 0.00295 -0.00002 -0.00011 -0.00028 -0.00041 0.00254 D202 -3.13981 -0.00004 0.00028 -0.00072 -0.00049 -3.14029 D203 -3.13961 0.00000 -0.00026 0.00008 -0.00018 -3.13979 D204 0.00082 -0.00002 0.00013 -0.00037 -0.00026 0.00056 D205 0.00025 -0.00001 -0.00006 -0.00027 -0.00032 -0.00007 D206 -3.13543 -0.00005 0.00034 -0.00069 -0.00043 -3.13586 D207 3.14045 0.00000 0.00023 0.00004 0.00030 3.14075 D208 0.00477 -0.00004 0.00063 -0.00037 0.00019 0.00496 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.110389 0.001800 NO RMS Displacement 0.047024 0.001200 NO Predicted change in Energy=-4.318108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.999265 1.456853 -0.690625 2 1 0 -0.736218 0.476830 -1.080278 3 6 0 -2.341160 1.748215 -0.435183 4 6 0 0.014514 2.387392 -0.451782 5 6 0 -2.692431 3.054962 0.086902 6 6 0 -3.367218 0.810593 -0.666170 7 6 0 1.370566 2.097317 -0.702117 8 6 0 -0.335901 3.693250 0.073087 9 6 0 -1.678126 3.984933 0.323348 10 6 0 -4.048296 3.340070 0.340079 11 6 0 0.693616 4.623806 0.314321 12 6 0 2.370642 3.021881 -0.457926 13 1 0 1.633803 1.117987 -1.093568 14 6 0 -4.694518 1.104758 -0.408626 15 1 0 -3.103548 -0.171123 -1.051539 16 1 0 -1.941095 4.964247 0.714951 17 6 0 2.021189 4.325704 0.066353 18 1 0 0.432701 5.603352 0.706954 19 6 0 3.748899 2.734031 -0.707957 20 6 0 -5.046193 2.410656 0.108640 21 6 0 -5.740041 0.156419 -0.636724 22 1 0 -4.313729 4.319784 0.729261 23 6 0 3.071425 5.264199 0.309695 24 6 0 -6.424020 2.691308 0.364305 25 6 0 -7.037012 0.470494 -0.376189 26 6 0 4.712495 3.661617 -0.460396 27 1 0 4.010260 1.754831 -1.098534 28 1 0 -5.469975 -0.825004 -1.015741 29 6 0 -7.384207 1.757770 0.130499 30 6 0 4.368496 4.945965 0.056189 31 1 0 2.808497 6.242129 0.702478 32 1 0 -6.687942 3.671353 0.751089 33 1 0 -7.820624 -0.259001 -0.553850 34 1 0 5.753715 3.430011 -0.660881 35 1 0 -8.426093 1.986895 0.329533 36 1 0 5.153994 5.670403 0.245322 37 6 0 1.678023 -3.984959 -0.323352 38 1 0 1.940935 -4.964295 -0.714936 39 6 0 2.692377 -3.054998 -0.087068 40 6 0 0.335837 -3.693234 -0.072940 41 6 0 2.341208 -1.748166 0.434885 42 6 0 4.048211 -3.340221 -0.340264 43 6 0 -0.693755 -4.623734 -0.314090 44 6 0 -0.014453 -2.387363 0.451974 45 6 0 0.999355 -1.456775 0.690515 46 6 0 3.367326 -0.810561 0.665688 47 6 0 -1.370450 -2.097288 0.702575 48 6 0 -2.021300 -4.325536 -0.066080 49 1 0 -0.432923 -5.603295 -0.706742 50 6 0 5.046188 -2.410885 -0.108854 51 1 0 4.313563 -4.319981 -0.729387 52 1 0 0.736364 -0.476704 1.080094 53 6 0 -2.370619 -3.021728 0.458319 54 1 0 -1.633578 -1.118020 1.094243 55 6 0 -3.071649 -5.263876 -0.309540 56 6 0 4.694618 -1.104913 0.408292 57 6 0 6.423999 -2.691720 -0.364405 58 1 0 3.103719 0.171254 1.050859 59 6 0 -3.748855 -2.733687 0.708252 60 6 0 5.740253 -0.156726 0.636487 61 6 0 7.384290 -1.758303 -0.130538 62 6 0 -4.368698 -4.945462 -0.056142 63 1 0 -2.808838 -6.241816 -0.702375 64 1 0 6.687822 -3.671815 -0.751127 65 6 0 7.037212 -0.470980 0.376105 66 6 0 -4.712570 -3.661089 0.460473 67 1 0 -4.010108 -1.754451 1.098809 68 1 0 5.470298 0.824726 1.015504 69 1 0 8.426164 -1.987570 -0.329470 70 1 0 -5.154282 -5.669772 -0.245406 71 1 0 7.820900 0.258408 0.553868 72 1 0 -5.753783 -3.429297 0.660783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0932660 0.0555336 0.0353700 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4539.1243269504 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14186006 A.U. after 11 cycles Convg = 0.4237D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013154 -0.000078366 0.000288083 2 1 -0.000018254 0.000023971 0.000024826 3 6 -0.000032386 -0.000101703 -0.000119999 4 6 -0.000009202 -0.000102443 -0.000120916 5 6 0.000003800 -0.000008740 0.000243461 6 6 0.000148250 -0.000003517 0.000144886 7 6 -0.000113205 -0.000024197 0.000144870 8 6 0.000015089 -0.000009952 0.000241812 9 6 0.000009458 0.000022591 -0.000124024 10 6 0.000136847 0.000012625 -0.000033204 11 6 -0.000116650 0.000015867 -0.000035899 12 6 -0.000032526 -0.000067074 0.000072964 13 1 0.000096698 0.000028337 0.000039427 14 6 -0.000011623 -0.000089257 0.000103404 15 1 -0.000124396 0.000136368 -0.000021714 16 1 -0.000000402 -0.000003516 -0.000115611 17 6 -0.000018552 0.000004694 0.000027563 18 1 0.000077123 -0.000002822 -0.000127505 19 6 -0.000070848 0.000109344 -0.000117229 20 6 0.000036435 -0.000000589 0.000031496 21 6 0.000118701 -0.000039168 -0.000083710 22 1 -0.000078219 -0.000001644 -0.000124763 23 6 -0.000070542 0.000001771 0.000113146 24 6 0.000083360 0.000001673 0.000126898 25 6 -0.000125204 -0.000006820 0.000066980 26 6 0.000066890 -0.000038179 0.000094374 27 1 0.000136888 0.000140276 0.000040284 28 1 0.000004083 0.000094344 0.000120818 29 6 -0.000101184 0.000005752 -0.000065816 30 6 0.000130758 -0.000001407 -0.000069132 31 1 0.000107073 0.000000054 -0.000140779 32 1 -0.000103854 0.000010675 -0.000138824 33 1 0.000155419 0.000014405 -0.000015530 34 1 -0.000099771 -0.000146571 0.000067074 35 1 0.000156354 -0.000003429 0.000022574 36 1 -0.000156453 0.000008302 0.000018262 37 6 -0.000010178 -0.000022510 0.000123896 38 1 0.000001021 0.000003396 0.000115575 39 6 -0.000004156 0.000008463 -0.000242906 40 6 -0.000015845 0.000010206 -0.000242612 41 6 0.000034012 0.000099145 0.000120915 42 6 -0.000138154 -0.000011727 0.000032310 43 6 0.000115929 -0.000017278 0.000037079 44 6 0.000011390 0.000103714 0.000119732 45 6 -0.000013132 0.000075830 -0.000286264 46 6 -0.000149315 -0.000000222 -0.000142260 47 6 0.000112917 0.000029141 -0.000149679 48 6 0.000019863 -0.000003971 -0.000028572 49 1 -0.000076965 0.000003930 0.000127599 50 6 -0.000034867 0.000000184 -0.000029944 51 1 0.000078316 0.000000947 0.000124671 52 1 0.000018578 -0.000026520 -0.000022856 53 6 0.000031493 0.000069245 -0.000074045 54 1 -0.000096058 -0.000019593 -0.000042394 55 6 0.000069439 -0.000002130 -0.000112725 56 6 0.000011119 0.000089854 -0.000103508 57 6 -0.000084114 -0.000001505 -0.000127078 58 1 0.000123736 -0.000142955 0.000024536 59 6 0.000069883 -0.000109264 0.000119253 60 6 -0.000119871 0.000042804 0.000080755 61 6 0.000102188 -0.000005640 0.000066078 62 6 -0.000129341 0.000001129 0.000068463 63 1 -0.000107353 -0.000000167 0.000140792 64 1 0.000103651 -0.000010673 0.000138823 65 6 0.000125504 0.000006827 -0.000067259 66 6 -0.000067416 0.000036352 -0.000093163 67 1 -0.000136575 -0.000142037 -0.000040403 68 1 -0.000003437 -0.000092369 -0.000122551 69 1 -0.000156386 0.000003345 -0.000022605 70 1 0.000156466 -0.000008007 -0.000018325 71 1 -0.000155562 -0.000014221 0.000015790 72 1 0.000100107 0.000144620 -0.000065666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288083 RMS 0.000092650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000177171 RMS 0.000058553 Search for a local minimum. Step number 8 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.86D-04 DEPred=-4.32D-05 R= 8.94D+00 SS= 1.41D+00 RLast= 1.41D+00 DXNew= 2.4000D+00 4.2162D+00 Trust test= 8.94D+00 RLast= 1.41D+00 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00022 0.00450 0.00586 0.00682 0.00707 Eigenvalues --- 0.00730 0.00754 0.00872 0.00936 0.00976 Eigenvalues --- 0.01034 0.01143 0.01156 0.01158 0.01273 Eigenvalues --- 0.01423 0.01486 0.01571 0.01602 0.01625 Eigenvalues --- 0.01671 0.01716 0.01754 0.01783 0.01788 Eigenvalues --- 0.01817 0.01849 0.01851 0.01861 0.01867 Eigenvalues --- 0.01884 0.01894 0.01900 0.01907 0.01912 Eigenvalues --- 0.01923 0.01931 0.01948 0.01953 0.01957 Eigenvalues --- 0.01962 0.01981 0.02013 0.02020 0.02032 Eigenvalues --- 0.02034 0.02043 0.02047 0.02081 0.02083 Eigenvalues --- 0.02101 0.02111 0.02159 0.02165 0.02186 Eigenvalues --- 0.02195 0.02218 0.02218 0.02239 0.02239 Eigenvalues --- 0.02246 0.02249 0.02262 0.02264 0.02331 Eigenvalues --- 0.02334 0.02367 0.02367 0.02448 0.02455 Eigenvalues --- 0.02559 0.02562 0.06732 0.06847 0.08226 Eigenvalues --- 0.08608 0.09438 0.09513 0.10664 0.10711 Eigenvalues --- 0.11283 0.12296 0.12355 0.13102 0.13762 Eigenvalues --- 0.14247 0.14276 0.14662 0.15281 0.15383 Eigenvalues --- 0.15497 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16956 0.17065 0.18606 0.18648 Eigenvalues --- 0.18706 0.19137 0.19466 0.20159 0.20918 Eigenvalues --- 0.21923 0.21926 0.21986 0.22161 0.22554 Eigenvalues --- 0.22779 0.22818 0.23412 0.23426 0.23618 Eigenvalues --- 0.23618 0.23906 0.23911 0.24582 0.24622 Eigenvalues --- 0.28582 0.28646 0.28710 0.29407 0.29766 Eigenvalues --- 0.30130 0.30783 0.30977 0.31792 0.32016 Eigenvalues --- 0.32216 0.32383 0.32807 0.33288 0.33913 Eigenvalues --- 0.34260 0.34893 0.34958 0.35346 0.35563 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36456 0.36474 0.36504 0.36505 0.36505 Eigenvalues --- 0.36523 0.36524 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36624 0.36655 Eigenvalues --- 0.37473 0.37677 0.37829 0.38006 0.38414 Eigenvalues --- 0.38548 0.38757 0.38758 0.38809 0.38974 Eigenvalues --- 0.39043 0.39425 0.39842 0.40825 0.42020 Eigenvalues --- 0.42097 0.42253 0.42613 0.45523 0.45712 Eigenvalues --- 0.46848 0.47046 0.47259 0.47836 0.48075 Eigenvalues --- 0.48095 0.48621 0.48989 0.51154 0.51231 Eigenvalues --- 0.51496 0.51509 0.52478 0.52713 0.55229 Eigenvalues --- 0.55231 0.56686 0.56798 0.57053 0.57474 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.35811345D-06. DIIS coeffs: 1.84613 -3.13235 2.91393 1.30693 -1.93465 Iteration 1 RMS(Cart)= 0.03385291 RMS(Int)= 0.00050607 Iteration 2 RMS(Cart)= 0.00151491 RMS(Int)= 0.00010040 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00010040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05404 0.00004 0.00001 -0.00031 -0.00017 2.05387 R2 2.63942 0.00012 0.00062 -0.00021 0.00038 2.63980 R3 2.63933 0.00013 0.00067 -0.00026 0.00034 2.63967 R4 7.16883 -0.00018 -0.00778 -0.00364 -0.01182 7.15701 R5 7.24796 -0.00013 -0.01022 -0.00569 -0.01593 7.23203 R6 5.94183 0.00007 0.06602 -0.00284 0.06322 6.00505 R7 6.04065 0.00004 0.05936 -0.00477 0.05453 6.09517 R8 6.28809 -0.00009 0.01604 -0.00512 0.01121 6.29930 R9 5.94190 0.00007 0.06600 -0.00287 0.06317 6.00507 R10 6.03734 0.00010 0.06237 -0.00495 0.05725 6.09459 R11 2.74079 -0.00006 -0.00038 0.00010 -0.00031 2.74048 R12 2.66263 0.00011 0.00046 0.00006 0.00048 2.66311 R13 6.28320 -0.00010 0.01520 -0.00432 0.01108 6.29428 R14 2.66290 0.00010 0.00039 -0.00006 0.00029 2.66319 R15 2.74078 -0.00005 -0.00037 0.00011 -0.00029 2.74049 R16 6.28764 -0.00009 0.01626 -0.00504 0.01150 6.29914 R17 2.63857 0.00011 0.00034 -0.00014 0.00025 2.63881 R18 2.66160 0.00010 0.00026 0.00003 0.00030 2.66190 R19 2.61479 0.00008 0.00052 -0.00031 0.00022 2.61500 R20 2.05433 0.00004 0.00007 -0.00037 -0.00016 2.05418 R21 7.15014 -0.00014 -0.00384 -0.00220 -0.00646 7.14368 R22 5.92305 0.00012 0.06866 -0.00064 0.06799 5.99104 R23 7.21979 -0.00011 -0.00387 -0.00626 -0.01011 7.20968 R24 6.00799 0.00004 0.06455 -0.00202 0.06246 6.07045 R25 2.61480 0.00008 0.00049 -0.00041 0.00004 2.61483 R26 2.05417 0.00005 0.00016 -0.00034 -0.00009 2.05408 R27 7.24748 -0.00013 -0.00996 -0.00564 -0.01562 7.23186 R28 7.14948 -0.00014 -0.00342 -0.00214 -0.00598 7.14350 R29 6.03651 0.00010 0.06277 -0.00483 0.05778 6.09428 R30 5.91169 0.00006 0.07151 0.00137 0.07292 5.98461 R31 2.63837 0.00012 0.00036 -0.00015 0.00026 2.63863 R32 2.66179 0.00010 0.00025 0.00011 0.00038 2.66217 R33 2.05412 0.00012 0.00030 0.00002 0.00032 2.05444 R34 2.61382 0.00006 0.00028 -0.00033 -0.00002 2.61380 R35 2.05430 0.00013 0.00038 -0.00001 0.00037 2.05467 R36 2.61357 0.00007 0.00028 -0.00027 0.00006 2.61363 R37 2.05429 0.00013 0.00039 -0.00002 0.00037 2.05466 R38 2.73648 0.00005 -0.00011 0.00031 0.00022 2.73670 R39 2.70235 0.00000 -0.00023 0.00013 -0.00007 2.70228 R40 6.25037 -0.00006 0.02382 -0.00179 0.02246 6.27283 R41 6.28215 -0.00010 0.01580 -0.00422 0.01178 6.29393 R42 6.03970 0.00004 0.05987 -0.00466 0.05515 6.09485 R43 5.92163 0.00012 0.06950 -0.00049 0.06897 5.99059 R44 2.73626 0.00007 -0.00009 0.00047 0.00042 2.73668 R45 2.70204 0.00004 0.00005 0.00032 0.00040 2.70244 R46 6.24350 -0.00010 0.02090 -0.00209 0.01906 6.26255 R47 5.91296 0.00006 0.07075 0.00123 0.07202 5.98498 R48 6.25120 -0.00006 0.02333 -0.00188 0.02188 6.27307 R49 5.99970 0.00017 0.07150 -0.00326 0.06791 6.06761 R50 2.70104 0.00001 -0.00004 0.00025 0.00020 2.70124 R51 2.57046 0.00005 0.00011 -0.00027 -0.00020 2.57026 R52 2.05250 0.00006 0.00014 -0.00017 0.00004 2.05254 R53 7.21980 -0.00011 -0.00387 -0.00625 -0.01011 7.20969 R54 5.99895 0.00017 0.07186 -0.00313 0.06839 6.06735 R55 7.10333 -0.00005 0.00462 -0.00239 0.00191 7.10524 R56 5.84869 0.00013 0.08253 0.00082 0.08343 5.93212 R57 2.70075 0.00000 -0.00007 0.00024 0.00017 2.70092 R58 2.56937 0.00006 0.00021 -0.00028 -0.00008 2.56929 R59 2.05258 0.00012 0.00005 0.00008 0.00051 2.05309 R60 7.10258 -0.00005 0.00493 -0.00231 0.00230 7.10487 R61 5.87220 0.00016 0.07749 0.00252 0.07988 5.95208 R62 7.20605 -0.00010 -0.00464 -0.01479 -0.01967 7.18637 R63 2.56887 0.00005 0.00025 -0.00028 -0.00002 2.56885 R64 2.05256 0.00014 0.00040 0.00001 0.00041 2.05296 R65 2.56900 0.00003 0.00022 -0.00038 -0.00017 2.56883 R66 2.05255 0.00014 0.00038 0.00004 0.00043 2.05297 R67 2.69533 0.00007 -0.00023 0.00069 0.00045 2.69578 R68 2.05083 0.00012 0.00044 -0.00006 0.00037 2.05121 R69 2.69559 0.00007 -0.00027 0.00079 0.00053 2.69612 R70 2.05101 0.00011 0.00044 -0.00012 0.00029 2.05129 R71 6.21042 -0.00008 0.03199 -0.00861 0.02392 6.23434 R72 6.00775 0.00004 0.06456 -0.00193 0.06256 6.07031 R73 6.24382 -0.00010 0.02067 -0.00208 0.01883 6.26265 R74 5.87253 0.00016 0.07729 0.00255 0.07970 5.95222 R75 5.84823 0.00013 0.08266 0.00085 0.08358 5.93181 R76 6.20920 -0.00008 0.03245 -0.00845 0.02454 6.23374 R77 2.05071 0.00013 0.00044 -0.00006 0.00038 2.05110 R78 2.05067 0.00013 0.00046 -0.00006 0.00040 2.05106 R79 7.20777 -0.00010 -0.00540 -0.01503 -0.02067 7.18710 R80 2.05412 0.00012 0.00030 0.00002 0.00032 2.05444 R81 2.63857 0.00011 0.00034 -0.00014 0.00025 2.63881 R82 2.63837 0.00012 0.00037 -0.00015 0.00026 2.63863 R83 2.74080 -0.00006 -0.00039 0.00011 -0.00031 2.74048 R84 2.66160 0.00010 0.00027 0.00003 0.00030 2.66190 R85 2.66179 0.00010 0.00024 0.00011 0.00038 2.66217 R86 2.74078 -0.00005 -0.00037 0.00010 -0.00029 2.74049 R87 2.63942 0.00011 0.00062 -0.00022 0.00038 2.63979 R88 2.66263 0.00011 0.00046 0.00006 0.00048 2.66311 R89 2.61382 0.00006 0.00028 -0.00034 -0.00002 2.61380 R90 2.05430 0.00013 0.00038 -0.00001 0.00037 2.05467 R91 2.61357 0.00007 0.00027 -0.00027 0.00006 2.61363 R92 2.05429 0.00013 0.00039 -0.00002 0.00037 2.05466 R93 2.63934 0.00013 0.00066 -0.00026 0.00034 2.63968 R94 2.66289 0.00010 0.00040 -0.00007 0.00030 2.66318 R95 2.05405 0.00004 0.00001 -0.00031 -0.00018 2.05387 R96 2.61480 0.00008 0.00050 -0.00030 0.00021 2.61501 R97 2.05434 0.00004 0.00006 -0.00037 -0.00016 2.05418 R98 2.61479 0.00008 0.00050 -0.00041 0.00004 2.61483 R99 2.05416 0.00005 0.00017 -0.00035 -0.00009 2.05407 R100 2.73647 0.00005 -0.00010 0.00031 0.00022 2.73669 R101 2.70105 0.00001 -0.00005 0.00025 0.00020 2.70125 R102 2.73626 0.00007 -0.00009 0.00047 0.00042 2.73668 R103 2.70075 0.00000 -0.00007 0.00024 0.00017 2.70092 R104 2.70235 0.00000 -0.00024 0.00013 -0.00007 2.70228 R105 2.56887 0.00006 0.00025 -0.00028 -0.00002 2.56885 R106 2.05256 0.00014 0.00040 0.00001 0.00041 2.05296 R107 2.70203 0.00004 0.00005 0.00032 0.00040 2.70244 R108 2.56900 0.00003 0.00022 -0.00038 -0.00017 2.56883 R109 2.05255 0.00014 0.00038 0.00004 0.00043 2.05297 R110 2.57046 0.00005 0.00012 -0.00028 -0.00019 2.57026 R111 2.05250 0.00007 0.00013 -0.00016 0.00004 2.05254 R112 2.56937 0.00006 0.00021 -0.00028 -0.00008 2.56929 R113 2.05257 0.00012 0.00005 0.00008 0.00051 2.05309 R114 2.69533 0.00007 -0.00023 0.00069 0.00045 2.69578 R115 2.05071 0.00013 0.00044 -0.00006 0.00038 2.05110 R116 2.69560 0.00007 -0.00027 0.00079 0.00053 2.69613 R117 2.05067 0.00013 0.00046 -0.00006 0.00039 2.05106 R118 2.05083 0.00012 0.00044 -0.00006 0.00037 2.05121 R119 2.05101 0.00011 0.00043 -0.00012 0.00029 2.05129 A1 2.07847 0.00002 0.00013 0.00025 0.00041 2.07889 A2 2.07871 0.00002 0.00027 -0.00020 -0.00005 2.07866 A3 2.12598 -0.00004 -0.00039 -0.00005 -0.00036 2.12562 A4 2.07884 0.00002 0.00018 -0.00005 0.00010 2.07894 A5 2.13038 -0.00002 0.00001 0.00000 0.00003 2.13041 A6 2.07396 0.00000 -0.00019 0.00005 -0.00013 2.07383 A7 2.13055 -0.00002 -0.00006 -0.00009 -0.00011 2.13044 A8 2.07875 0.00001 0.00006 0.00009 0.00013 2.07887 A9 2.07389 0.00001 0.00000 -0.00001 -0.00002 2.07387 A10 2.07728 0.00003 0.00018 0.00018 0.00034 2.07762 A11 2.07172 0.00004 0.00020 0.00013 0.00030 2.07202 A12 2.13418 -0.00007 -0.00038 -0.00031 -0.00064 2.13354 A13 2.12534 -0.00001 0.00005 -0.00008 0.00005 2.12539 A14 2.07422 -0.00008 -0.00081 -0.00032 -0.00132 2.07290 A15 2.08360 0.00008 0.00076 0.00041 0.00128 2.08488 A16 2.12543 -0.00001 -0.00004 -0.00015 -0.00007 2.12536 A17 2.07427 -0.00006 -0.00088 0.00011 -0.00083 2.07344 A18 2.08348 0.00008 0.00092 0.00004 0.00090 2.08437 A19 2.07744 0.00004 0.00029 0.00004 0.00032 2.07775 A20 2.07169 0.00003 0.00007 0.00020 0.00023 2.07192 A21 2.13405 -0.00007 -0.00035 -0.00025 -0.00055 2.13351 A22 2.12807 -0.00006 -0.00031 -0.00021 -0.00052 2.12755 A23 2.07753 0.00003 0.00021 0.00010 0.00031 2.07784 A24 2.07759 0.00003 0.00010 0.00011 0.00021 2.07779 A25 2.12753 -0.00003 0.00008 -0.00029 -0.00019 2.12734 A26 2.07355 -0.00007 -0.00088 0.00011 -0.00077 2.07278 A27 2.08211 0.00010 0.00079 0.00017 0.00096 2.08307 A28 2.12761 -0.00003 0.00005 -0.00032 -0.00026 2.12735 A29 2.07342 -0.00006 -0.00073 0.00011 -0.00062 2.07279 A30 2.08216 0.00009 0.00068 0.00021 0.00088 2.08304 A31 2.08415 -0.00001 -0.00003 0.00017 0.00004 2.08418 A32 2.13086 0.00002 -0.00003 -0.00006 0.00005 2.13091 A33 2.06818 -0.00001 0.00006 -0.00011 -0.00009 2.06809 A34 2.08427 -0.00001 0.00002 -0.00009 -0.00016 2.08411 A35 2.13024 0.00004 0.00025 0.00031 0.00069 2.13093 A36 2.06867 -0.00003 -0.00027 -0.00022 -0.00053 2.06815 A37 2.08360 0.00001 -0.00004 0.00010 0.00008 2.08368 A38 2.13324 -0.00003 -0.00005 -0.00013 -0.00019 2.13305 A39 2.06634 0.00002 0.00010 0.00003 0.00011 2.06645 A40 2.11026 0.00001 -0.00008 0.00018 0.00019 2.11045 A41 2.06720 -0.00010 -0.00120 -0.00008 -0.00136 2.06585 A42 2.10572 0.00009 0.00127 -0.00010 0.00116 2.10688 A43 2.08354 0.00001 -0.00015 0.00027 0.00014 2.08367 A44 2.13371 -0.00005 -0.00014 -0.00046 -0.00063 2.13307 A45 2.06594 0.00004 0.00030 0.00019 0.00049 2.06644 A46 2.11032 -0.00001 0.00006 -0.00003 0.00005 2.11037 A47 2.06364 -0.00004 -0.00077 0.00048 -0.00033 2.06331 A48 2.10919 0.00005 0.00072 -0.00045 0.00028 2.10948 A49 2.11254 -0.00001 -0.00018 -0.00002 -0.00018 2.11236 A50 2.06561 -0.00010 -0.00111 0.00011 -0.00101 2.06460 A51 2.10503 0.00011 0.00129 -0.00009 0.00119 2.10622 A52 2.11217 -0.00001 -0.00008 -0.00008 -0.00015 2.11202 A53 2.06593 -0.00011 -0.00125 0.00017 -0.00109 2.06484 A54 2.10509 0.00011 0.00133 -0.00009 0.00124 2.10633 A55 2.10453 0.00002 0.00011 0.00017 0.00028 2.10481 A56 2.09685 0.00009 0.00129 -0.00040 0.00089 2.09774 A57 2.08180 -0.00011 -0.00140 0.00022 -0.00118 2.08063 A58 2.10491 -0.00001 0.00007 -0.00012 -0.00014 2.10476 A59 2.09494 0.00007 0.00102 -0.00050 0.00075 2.09568 A60 2.08333 -0.00006 -0.00109 0.00062 -0.00060 2.08273 A61 2.10474 -0.00002 -0.00012 -0.00003 -0.00015 2.10458 A62 2.09623 0.00010 0.00142 -0.00033 0.00110 2.09732 A63 2.08222 -0.00008 -0.00131 0.00036 -0.00094 2.08128 A64 2.10414 -0.00001 0.00003 0.00004 0.00010 2.10425 A65 2.09657 0.00010 0.00137 -0.00032 0.00103 2.09760 A66 2.08247 -0.00010 -0.00140 0.00028 -0.00113 2.08134 A67 2.07752 0.00003 0.00022 0.00010 0.00032 2.07784 A68 2.07760 0.00003 0.00010 0.00010 0.00020 2.07779 A69 2.12807 -0.00006 -0.00031 -0.00021 -0.00052 2.12755 A70 2.07730 0.00003 0.00017 0.00017 0.00033 2.07763 A71 2.13416 -0.00007 -0.00037 -0.00031 -0.00063 2.13353 A72 2.07172 0.00004 0.00020 0.00013 0.00030 2.07202 A73 2.13407 -0.00007 -0.00037 -0.00025 -0.00056 2.13351 A74 2.07742 0.00004 0.00030 0.00004 0.00033 2.07775 A75 2.07170 0.00003 0.00007 0.00020 0.00023 2.07193 A76 2.07883 0.00002 0.00019 -0.00005 0.00011 2.07893 A77 2.07397 0.00000 -0.00020 0.00005 -0.00013 2.07383 A78 2.13039 -0.00002 0.00000 0.00000 0.00003 2.13042 A79 2.12753 -0.00003 0.00008 -0.00028 -0.00019 2.12734 A80 2.07355 -0.00007 -0.00088 0.00011 -0.00077 2.07278 A81 2.08211 0.00010 0.00080 0.00017 0.00096 2.08307 A82 2.12762 -0.00003 0.00005 -0.00032 -0.00026 2.12735 A83 2.07341 -0.00006 -0.00073 0.00011 -0.00062 2.07279 A84 2.08216 0.00009 0.00068 0.00021 0.00088 2.08304 A85 2.07877 0.00000 0.00004 0.00009 0.00011 2.07888 A86 2.07387 0.00001 0.00001 -0.00001 -0.00001 2.07386 A87 2.13054 -0.00002 -0.00005 -0.00008 -0.00010 2.13044 A88 2.12598 -0.00004 -0.00038 -0.00005 -0.00035 2.12562 A89 2.07848 0.00002 0.00012 0.00025 0.00041 2.07889 A90 2.07871 0.00002 0.00026 -0.00019 -0.00005 2.07866 A91 2.12533 -0.00001 0.00006 -0.00008 0.00005 2.12538 A92 2.07423 -0.00008 -0.00080 -0.00033 -0.00132 2.07290 A93 2.08361 0.00008 0.00074 0.00041 0.00127 2.08488 A94 2.12545 -0.00001 -0.00006 -0.00015 -0.00008 2.12536 A95 2.07426 -0.00006 -0.00087 0.00011 -0.00082 2.07344 A96 2.08347 0.00008 0.00093 0.00004 0.00090 2.08437 A97 2.08359 0.00001 -0.00004 0.00010 0.00008 2.08368 A98 2.13326 -0.00003 -0.00007 -0.00013 -0.00020 2.13306 A99 2.06633 0.00002 0.00010 0.00003 0.00012 2.06645 A100 2.08354 0.00001 -0.00016 0.00027 0.00014 2.08367 A101 2.13369 -0.00005 -0.00013 -0.00047 -0.00063 2.13307 A102 2.06595 0.00004 0.00029 0.00019 0.00049 2.06644 A103 2.08414 -0.00001 -0.00003 0.00017 0.00004 2.08418 A104 2.13085 0.00002 -0.00002 -0.00006 0.00006 2.13091 A105 2.06820 -0.00001 0.00005 -0.00011 -0.00010 2.06810 A106 2.11254 -0.00001 -0.00018 -0.00002 -0.00018 2.11236 A107 2.06562 -0.00010 -0.00111 0.00011 -0.00101 2.06460 A108 2.10503 0.00011 0.00129 -0.00009 0.00119 2.10622 A109 2.08428 -0.00001 0.00001 -0.00009 -0.00017 2.08411 A110 2.13025 0.00004 0.00024 0.00031 0.00068 2.13093 A111 2.06866 -0.00003 -0.00026 -0.00022 -0.00052 2.06814 A112 2.11217 -0.00001 -0.00008 -0.00008 -0.00015 2.11202 A113 2.06592 -0.00011 -0.00125 0.00017 -0.00108 2.06484 A114 2.10509 0.00011 0.00133 -0.00009 0.00123 2.10633 A115 2.11025 0.00001 -0.00007 0.00018 0.00020 2.11045 A116 2.06720 -0.00010 -0.00121 -0.00007 -0.00135 2.06585 A117 2.10572 0.00009 0.00128 -0.00011 0.00115 2.10687 A118 2.11033 -0.00001 0.00005 -0.00003 0.00004 2.11037 A119 2.06364 -0.00004 -0.00077 0.00048 -0.00033 2.06331 A120 2.10918 0.00005 0.00073 -0.00044 0.00029 2.10947 A121 2.10473 -0.00002 -0.00011 -0.00003 -0.00015 2.10458 A122 2.09623 0.00010 0.00142 -0.00033 0.00110 2.09733 A123 2.08223 -0.00008 -0.00131 0.00036 -0.00095 2.08128 A124 2.10415 -0.00001 0.00002 0.00004 0.00010 2.10425 A125 2.09656 0.00010 0.00137 -0.00032 0.00103 2.09760 A126 2.08247 -0.00010 -0.00140 0.00028 -0.00113 2.08134 A127 2.10453 0.00002 0.00011 0.00017 0.00028 2.10481 A128 2.09684 0.00009 0.00129 -0.00039 0.00090 2.09774 A129 2.08181 -0.00011 -0.00140 0.00022 -0.00118 2.08063 A130 2.10490 -0.00001 0.00007 -0.00012 -0.00014 2.10476 A131 2.09493 0.00007 0.00103 -0.00050 0.00075 2.09568 A132 2.08335 -0.00006 -0.00109 0.00062 -0.00061 2.08274 D1 3.13977 -0.00002 -0.00029 -0.00017 -0.00048 3.13930 D2 0.00052 -0.00002 -0.00088 -0.00102 -0.00191 -0.00139 D3 0.00482 0.00000 -0.00122 0.00018 -0.00094 0.00389 D4 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0.00021 0.00047 0.00062 D185 3.14091 0.00000 0.00001 -0.00036 -0.00041 3.14050 D186 -0.00967 0.00003 0.00069 -0.00013 0.00030 -0.00936 D187 -0.00105 0.00000 0.00038 0.00050 0.00083 -0.00022 D188 3.13157 0.00003 0.00106 0.00073 0.00153 3.13310 D189 -0.00122 0.00001 -0.00003 0.00045 0.00039 -0.00084 D190 3.14112 0.00000 -0.00028 0.00020 -0.00006 3.14105 D191 3.14055 0.00000 0.00015 0.00046 0.00056 3.14111 D192 -0.00029 0.00000 -0.00010 0.00021 0.00011 -0.00018 D193 -0.00029 0.00003 0.00049 0.00255 0.00313 0.00283 D194 3.13546 0.00004 0.00140 0.00262 0.00400 3.13946 D195 3.13837 0.00003 -0.00140 0.00217 0.00078 3.13915 D196 -0.00906 0.00004 -0.00048 0.00224 0.00165 -0.00741 D197 -0.00135 0.00000 0.00014 -0.00014 0.00000 -0.00135 D198 3.14150 0.00001 0.00055 0.00002 0.00054 -3.14115 D199 -3.13373 -0.00002 -0.00054 -0.00038 -0.00073 -3.13445 D200 0.00912 -0.00002 -0.00012 -0.00021 -0.00019 0.00893 D201 0.00254 -0.00001 -0.00033 -0.00034 -0.00062 0.00192 D202 -3.14029 -0.00001 -0.00074 -0.00051 -0.00116 -3.14145 D203 -3.13979 0.00000 -0.00008 -0.00009 -0.00018 -3.13997 D204 0.00056 -0.00001 -0.00049 -0.00026 -0.00071 -0.00016 D205 -0.00007 -0.00001 -0.00059 -0.00084 -0.00145 -0.00153 D206 -3.13586 -0.00003 -0.00152 -0.00091 -0.00233 -3.13819 D207 3.14075 -0.00001 -0.00034 -0.00113 -0.00152 3.13924 D208 0.00496 -0.00002 -0.00126 -0.00119 -0.00239 0.00257 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.107731 0.001800 NO RMS Displacement 0.035252 0.001200 NO Predicted change in Energy=-1.631283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984975 1.444772 -0.726963 2 1 0 -0.732434 0.470929 -1.138211 3 6 0 -2.322926 1.742486 -0.457447 4 6 0 0.038071 2.362020 -0.475497 5 6 0 -2.659655 3.040804 0.093973 6 6 0 -3.358985 0.819444 -0.703569 7 6 0 1.390141 2.066176 -0.741026 8 6 0 -0.298127 3.659818 0.077481 9 6 0 -1.636224 3.957606 0.342961 10 6 0 -4.011474 3.332479 0.361765 11 6 0 0.740471 4.577444 0.330231 12 6 0 2.399272 2.977730 -0.485331 13 1 0 1.641956 1.092327 -1.152991 14 6 0 -4.682219 1.119709 -0.431908 15 1 0 -3.105137 -0.155097 -1.112774 16 1 0 -1.888419 4.930933 0.756429 17 6 0 2.063908 4.273616 0.067377 18 1 0 0.489303 5.550764 0.744647 19 6 0 3.773521 2.683772 -0.749688 20 6 0 -5.018975 2.417168 0.116217 21 6 0 -5.738527 0.187124 -0.676023 22 1 0 -4.264899 4.306263 0.773717 23 6 0 3.123423 5.198374 0.323388 24 6 0 -6.392624 2.705334 0.386123 25 6 0 -7.030881 0.507863 -0.401272 26 6 0 4.746647 3.596937 -0.486835 27 1 0 4.022955 1.710239 -1.161694 28 1 0 -5.479961 -0.787841 -1.079697 29 6 0 -7.363017 1.786598 0.136836 30 6 0 4.416369 4.873875 0.057130 31 1 0 2.869840 6.170233 0.737405 32 1 0 -6.643680 3.679467 0.796331 33 1 0 -7.823499 -0.208906 -0.591548 34 1 0 5.785378 3.360060 -0.694762 35 1 0 -8.402046 2.020098 0.346542 36 1 0 5.210085 5.586853 0.256423 37 6 0 1.636174 -3.957602 -0.342986 38 1 0 1.888340 -4.930936 -0.756455 39 6 0 2.659629 -3.040809 -0.094055 40 6 0 0.298095 -3.659796 -0.077442 41 6 0 2.322947 -1.742464 0.457332 42 6 0 4.011433 -3.332535 -0.361864 43 6 0 -0.740532 -4.577400 -0.330157 44 6 0 -0.038050 -2.361992 0.475553 45 6 0 0.985014 -1.444732 0.726913 46 6 0 3.359038 -0.819442 0.703406 47 6 0 -1.390097 -2.066147 0.741182 48 6 0 -2.063956 -4.273537 -0.067274 49 1 0 -0.489399 -5.550722 -0.744588 50 6 0 5.018971 -2.417268 -0.116317 51 1 0 4.264816 -4.306333 -0.773809 52 1 0 0.732502 -0.470870 1.138133 53 6 0 -2.399263 -2.977657 0.485482 54 1 0 -1.641873 -1.092318 1.153209 55 6 0 -3.123516 -5.198233 -0.323321 56 6 0 4.682266 -1.119788 0.431792 57 6 0 6.392610 -2.705510 -0.386191 58 1 0 3.105227 0.155133 1.112561 59 6 0 -3.773501 -2.683633 0.749829 60 6 0 5.738628 -0.187280 0.675968 61 6 0 7.363050 -1.786836 -0.136862 62 6 0 -4.416452 -4.873666 -0.057091 63 1 0 -2.869980 -6.170095 -0.737360 64 1 0 6.643620 -3.679654 -0.796400 65 6 0 7.030973 -0.508095 0.401264 66 6 0 -4.746676 -3.596725 0.486901 67 1 0 -4.022893 -1.710098 1.161857 68 1 0 5.480113 0.787681 1.079683 69 1 0 8.402072 -2.020395 -0.346538 70 1 0 -5.210203 -5.586593 -0.256431 71 1 0 7.823627 0.208618 0.591599 72 1 0 -5.785398 -3.359773 0.694783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947780 0.0554995 0.0356390 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4547.2968586387 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14189243 A.U. after 12 cycles Convg = 0.5741D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029647 -0.000087852 0.000041285 2 1 -0.000010191 -0.000087917 0.000029715 3 6 0.000001024 -0.000014460 0.000058551 4 6 -0.000013275 -0.000025747 0.000046708 5 6 -0.000011475 0.000012586 -0.000057149 6 6 0.000016912 -0.000069987 0.000033915 7 6 0.000041680 -0.000063181 0.000052843 8 6 -0.000018705 0.000014482 -0.000066129 9 6 0.000003818 -0.000006351 0.000035446 10 6 -0.000014724 -0.000008536 0.000010497 11 6 0.000030322 -0.000021442 0.000008921 12 6 -0.000017882 0.000024243 -0.000026347 13 1 -0.000029038 -0.000065047 0.000023298 14 6 0.000000759 0.000000412 0.000042912 15 1 0.000016416 -0.000037632 -0.000014393 16 1 0.000003492 -0.000004663 0.000013514 17 6 -0.000009659 0.000019811 -0.000014838 18 1 -0.000007689 0.000000969 0.000015017 19 6 0.000073974 -0.000092719 0.000058521 20 6 0.000010293 0.000016726 0.000007372 21 6 -0.000070540 -0.000045224 0.000177585 22 1 0.000016446 0.000001301 0.000019268 23 6 0.000032852 -0.000028910 0.000009471 24 6 -0.000031073 -0.000009794 0.000005286 25 6 0.000028906 0.000002409 -0.000034666 26 6 -0.000051218 0.000000933 -0.000081467 27 1 -0.000039132 -0.000028812 -0.000004102 28 1 0.000022714 -0.000034209 -0.000137917 29 6 0.000043942 0.000015749 0.000050020 30 6 -0.000016163 -0.000018407 0.000040755 31 1 -0.000017023 0.000012554 0.000009506 32 1 0.000015855 -0.000001303 0.000017949 33 1 -0.000021194 -0.000000614 0.000019306 34 1 0.000050179 -0.000061175 0.000080742 35 1 -0.000014869 0.000000850 -0.000000534 36 1 0.000021000 -0.000004364 -0.000019057 37 6 -0.000003871 0.000006592 -0.000035463 38 1 -0.000003491 0.000004529 -0.000013539 39 6 0.000011425 -0.000012937 0.000057489 40 6 0.000018480 -0.000014305 0.000066227 41 6 -0.000001250 0.000013595 -0.000057263 42 6 0.000015114 0.000008980 -0.000010402 43 6 -0.000030145 0.000021084 -0.000009092 44 6 0.000013074 0.000026114 -0.000046501 45 6 -0.000028980 0.000087315 -0.000040734 46 6 -0.000018301 0.000068811 -0.000032872 47 6 -0.000041028 0.000064775 -0.000053661 48 6 0.000009768 -0.000019404 0.000014631 49 1 0.000007714 -0.000000682 -0.000015123 50 6 -0.000010206 -0.000016941 -0.000007844 51 1 -0.000016414 -0.000001546 -0.000019266 52 1 0.000010616 0.000086785 -0.000029778 53 6 0.000018203 -0.000023406 0.000025613 54 1 0.000028869 0.000067315 -0.000026151 55 6 -0.000032455 0.000028594 -0.000009545 56 6 -0.000000556 -0.000000444 -0.000043530 57 6 0.000031046 0.000009921 -0.000005274 58 1 -0.000016349 0.000035484 0.000016606 59 6 -0.000074772 0.000092401 -0.000058672 60 6 0.000070958 0.000045916 -0.000179224 61 6 -0.000044053 -0.000015662 -0.000049985 62 6 0.000016116 0.000018315 -0.000040373 63 1 0.000017027 -0.000012375 -0.000009511 64 1 -0.000015837 0.000001278 -0.000018007 65 6 -0.000028937 -0.000002409 0.000034689 66 6 0.000050635 -0.000001365 0.000081806 67 1 0.000038647 0.000028940 0.000004910 68 1 -0.000022670 0.000035708 0.000137521 69 1 0.000014784 -0.000000854 0.000000552 70 1 -0.000021078 0.000004336 0.000019035 71 1 0.000021124 0.000000681 -0.000019318 72 1 -0.000049592 0.000060185 -0.000079755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179224 RMS 0.000041026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141749 RMS 0.000018258 Search for a local minimum. Step number 9 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.24D-05 DEPred=-1.63D-05 R= 1.98D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 4.0363D+00 8.9882D-01 Trust test= 1.98D+00 RLast= 3.00D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00025 0.00299 0.00585 0.00684 0.00707 Eigenvalues --- 0.00727 0.00754 0.00862 0.00922 0.00964 Eigenvalues --- 0.01015 0.01123 0.01137 0.01138 0.01246 Eigenvalues --- 0.01403 0.01466 0.01560 0.01589 0.01615 Eigenvalues --- 0.01656 0.01700 0.01748 0.01774 0.01779 Eigenvalues --- 0.01810 0.01846 0.01848 0.01857 0.01864 Eigenvalues --- 0.01880 0.01887 0.01895 0.01898 0.01907 Eigenvalues --- 0.01919 0.01926 0.01942 0.01949 0.01954 Eigenvalues --- 0.01961 0.01980 0.02012 0.02019 0.02030 Eigenvalues --- 0.02032 0.02042 0.02046 0.02079 0.02082 Eigenvalues --- 0.02098 0.02108 0.02156 0.02162 0.02185 Eigenvalues --- 0.02194 0.02219 0.02219 0.02239 0.02239 Eigenvalues --- 0.02246 0.02249 0.02262 0.02264 0.02328 Eigenvalues --- 0.02333 0.02366 0.02366 0.02447 0.02453 Eigenvalues --- 0.02560 0.02562 0.06961 0.07290 0.08592 Eigenvalues --- 0.08909 0.09699 0.09765 0.11011 0.11044 Eigenvalues --- 0.11422 0.12463 0.12621 0.13474 0.14318 Eigenvalues --- 0.14372 0.14839 0.14865 0.15391 0.15630 Eigenvalues --- 0.15838 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.17293 0.17435 0.19011 0.19035 Eigenvalues --- 0.19151 0.19511 0.19909 0.20427 0.21198 Eigenvalues --- 0.21927 0.21930 0.22011 0.22180 0.22650 Eigenvalues --- 0.22826 0.22840 0.23416 0.23431 0.23621 Eigenvalues --- 0.23624 0.23910 0.23919 0.24588 0.24629 Eigenvalues --- 0.28908 0.29365 0.29561 0.29939 0.30421 Eigenvalues --- 0.30423 0.30826 0.31586 0.32143 0.32184 Eigenvalues --- 0.32430 0.32823 0.32906 0.33486 0.34044 Eigenvalues --- 0.34350 0.34965 0.35019 0.35419 0.35631 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36475 0.36489 0.36504 0.36505 0.36505 Eigenvalues --- 0.36531 0.36531 0.36550 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36620 0.36652 Eigenvalues --- 0.37518 0.37728 0.37882 0.38026 0.38414 Eigenvalues --- 0.38547 0.38758 0.38760 0.38833 0.39077 Eigenvalues --- 0.39154 0.39330 0.39856 0.40835 0.42014 Eigenvalues --- 0.42091 0.42239 0.42250 0.45501 0.45677 Eigenvalues --- 0.46847 0.47051 0.47252 0.47798 0.48046 Eigenvalues --- 0.48097 0.48664 0.49015 0.51237 0.51259 Eigenvalues --- 0.51501 0.51542 0.52569 0.52834 0.55233 Eigenvalues --- 0.55235 0.56693 0.56815 0.57056 0.57575 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.50616068D-06. DIIS coeffs: 1.51793 -0.15223 0.00432 0.39204 -0.76206 Iteration 1 RMS(Cart)= 0.02978660 RMS(Int)= 0.00017309 Iteration 2 RMS(Cart)= 0.00022755 RMS(Int)= 0.00009290 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05387 -0.00002 -0.00020 0.00016 -0.00023 2.05365 R2 2.63980 -0.00002 0.00004 0.00010 0.00012 2.63992 R3 2.63967 0.00001 -0.00002 0.00017 0.00017 2.63984 R4 7.15701 -0.00001 -0.16773 -0.00231 -0.16956 6.98745 R5 7.23203 -0.00002 -0.14210 -0.00212 -0.14411 7.08792 R6 6.00505 -0.00004 -0.17488 -0.00339 -0.17830 5.82675 R7 6.09517 -0.00002 -0.14532 -0.00294 -0.14812 5.94706 R8 6.29930 -0.00003 -0.16742 -0.00289 -0.17070 6.12860 R9 6.00507 -0.00004 -0.17484 -0.00341 -0.17828 5.82679 R10 6.09459 -0.00004 -0.14432 -0.00305 -0.14722 5.94737 R11 2.74048 0.00002 -0.00009 0.00018 0.00010 2.74058 R12 2.66311 -0.00001 0.00022 -0.00015 0.00009 2.66320 R13 6.29428 -0.00002 -0.16874 -0.00213 -0.17126 6.12302 R14 2.66319 0.00000 0.00024 -0.00015 0.00008 2.66327 R15 2.74049 0.00003 -0.00010 0.00023 0.00013 2.74062 R16 6.29914 -0.00003 -0.16757 -0.00281 -0.17077 6.12837 R17 2.63881 -0.00001 -0.00010 0.00011 0.00000 2.63882 R18 2.66190 0.00000 0.00008 -0.00010 -0.00002 2.66188 R19 2.61500 -0.00004 -0.00002 0.00016 0.00009 2.61509 R20 2.05418 -0.00004 -0.00017 0.00005 -0.00028 2.05389 R21 7.14368 0.00000 -0.16744 -0.00073 -0.16771 6.97597 R22 5.99104 -0.00005 -0.17574 -0.00146 -0.17720 5.81384 R23 7.20968 -0.00001 -0.14030 -0.00254 -0.14276 7.06692 R24 6.07045 -0.00001 -0.14429 -0.00231 -0.14641 5.92404 R25 2.61483 0.00000 -0.00012 0.00026 0.00017 2.61501 R26 2.05408 -0.00001 -0.00021 0.00019 -0.00021 2.05387 R27 7.23186 -0.00002 -0.14223 -0.00203 -0.14417 7.08770 R28 7.14350 0.00000 -0.16763 -0.00061 -0.16777 6.97573 R29 6.09428 -0.00004 -0.14456 -0.00293 -0.14735 5.94693 R30 5.98461 -0.00002 -0.17410 -0.00021 -0.17432 5.81030 R31 2.63863 -0.00001 -0.00013 0.00011 -0.00002 2.63861 R32 2.66217 -0.00002 0.00013 -0.00015 -0.00003 2.66214 R33 2.05444 -0.00001 -0.00015 0.00014 -0.00001 2.05443 R34 2.61380 0.00000 -0.00022 0.00030 0.00007 2.61387 R35 2.05467 -0.00002 -0.00016 0.00014 -0.00002 2.05464 R36 2.61363 0.00000 -0.00025 0.00028 0.00002 2.61365 R37 2.05466 -0.00002 -0.00017 0.00014 -0.00003 2.05463 R38 2.73670 -0.00002 -0.00008 -0.00001 -0.00010 2.73660 R39 2.70228 -0.00002 0.00039 -0.00046 -0.00008 2.70220 R40 6.27283 0.00001 -0.16587 -0.00021 -0.16647 6.10636 R41 6.29393 -0.00002 -0.16899 -0.00198 -0.17135 6.12258 R42 6.09485 -0.00002 -0.14554 -0.00282 -0.14822 5.94664 R43 5.99059 -0.00005 -0.17607 -0.00128 -0.17736 5.81323 R44 2.73668 -0.00002 -0.00009 -0.00002 -0.00014 2.73654 R45 2.70244 -0.00005 0.00045 -0.00046 -0.00007 2.70236 R46 6.26255 0.00000 -0.16811 -0.00161 -0.17011 6.09244 R47 5.98498 -0.00002 -0.17375 -0.00039 -0.17415 5.81083 R48 6.27307 0.00001 -0.16558 -0.00036 -0.16634 6.10674 R49 6.06761 -0.00005 -0.14174 -0.00233 -0.14385 5.92375 R50 2.70124 -0.00001 0.00031 -0.00033 -0.00003 2.70121 R51 2.57026 0.00001 -0.00010 0.00024 0.00022 2.57048 R52 2.05254 -0.00002 -0.00021 0.00011 -0.00025 2.05229 R53 7.20969 -0.00001 -0.14037 -0.00251 -0.14279 7.06690 R54 6.06735 -0.00005 -0.14200 -0.00224 -0.14403 5.92332 R55 7.10524 -0.00001 -0.16519 -0.00153 -0.16635 6.93889 R56 5.93212 -0.00001 -0.16925 -0.00122 -0.17049 5.76163 R57 2.70092 0.00000 0.00028 -0.00033 -0.00006 2.70086 R58 2.56929 0.00000 -0.00016 0.00026 0.00011 2.56940 R59 2.05309 -0.00014 -0.00004 -0.00049 -0.00071 2.05237 R60 7.10487 -0.00001 -0.16531 -0.00146 -0.16640 6.93847 R61 5.95208 -0.00004 -0.17452 -0.00085 -0.17533 5.77675 R62 7.18637 -0.00008 -0.14372 -0.00752 -0.15119 7.03518 R63 2.56885 0.00000 -0.00024 0.00031 0.00006 2.56891 R64 2.05296 -0.00001 -0.00020 0.00018 -0.00003 2.05294 R65 2.56883 0.00002 -0.00022 0.00033 0.00013 2.56896 R66 2.05297 -0.00001 -0.00019 0.00017 -0.00002 2.05296 R67 2.69578 -0.00005 0.00019 -0.00037 -0.00015 2.69563 R68 2.05121 -0.00001 -0.00014 0.00014 0.00000 2.05121 R69 2.69612 -0.00004 0.00026 -0.00036 -0.00010 2.69602 R70 2.05129 -0.00001 -0.00013 0.00017 0.00005 2.05134 R71 6.23434 0.00001 -0.16044 -0.00415 -0.16487 6.06947 R72 6.07031 -0.00001 -0.14441 -0.00228 -0.14650 5.92381 R73 6.26265 0.00000 -0.16809 -0.00163 -0.17010 6.09255 R74 5.95222 -0.00004 -0.17449 -0.00091 -0.17537 5.77685 R75 5.93181 -0.00001 -0.16930 -0.00113 -0.17045 5.76136 R76 6.23374 0.00001 -0.16063 -0.00397 -0.16489 6.06884 R77 2.05110 -0.00001 -0.00014 0.00014 -0.00001 2.05109 R78 2.05106 -0.00001 -0.00016 0.00014 -0.00002 2.05105 R79 7.18710 -0.00009 -0.14340 -0.00774 -0.15109 7.03601 R80 2.05444 -0.00001 -0.00015 0.00014 -0.00001 2.05443 R81 2.63881 -0.00001 -0.00010 0.00011 0.00000 2.63882 R82 2.63863 -0.00001 -0.00013 0.00011 -0.00002 2.63860 R83 2.74048 0.00002 -0.00009 0.00018 0.00010 2.74059 R84 2.66190 0.00000 0.00008 -0.00010 -0.00002 2.66188 R85 2.66217 -0.00002 0.00013 -0.00015 -0.00003 2.66214 R86 2.74049 0.00003 -0.00010 0.00023 0.00013 2.74062 R87 2.63979 -0.00001 0.00004 0.00010 0.00012 2.63992 R88 2.66311 -0.00001 0.00022 -0.00015 0.00009 2.66320 R89 2.61380 0.00000 -0.00023 0.00030 0.00007 2.61387 R90 2.05467 -0.00002 -0.00016 0.00014 -0.00002 2.05464 R91 2.61363 0.00000 -0.00025 0.00028 0.00002 2.61365 R92 2.05466 -0.00002 -0.00017 0.00014 -0.00003 2.05463 R93 2.63968 0.00001 -0.00002 0.00017 0.00017 2.63985 R94 2.66318 0.00000 0.00023 -0.00014 0.00008 2.66327 R95 2.05387 -0.00002 -0.00020 0.00016 -0.00022 2.05365 R96 2.61501 -0.00004 -0.00002 0.00015 0.00009 2.61510 R97 2.05418 -0.00004 -0.00016 0.00004 -0.00028 2.05390 R98 2.61483 0.00000 -0.00012 0.00027 0.00017 2.61500 R99 2.05407 -0.00001 -0.00022 0.00020 -0.00021 2.05387 R100 2.73669 -0.00002 -0.00008 -0.00001 -0.00010 2.73660 R101 2.70125 -0.00001 0.00031 -0.00033 -0.00003 2.70121 R102 2.73668 -0.00002 -0.00009 -0.00002 -0.00014 2.73654 R103 2.70092 0.00000 0.00028 -0.00033 -0.00006 2.70086 R104 2.70228 -0.00002 0.00039 -0.00046 -0.00008 2.70220 R105 2.56885 0.00000 -0.00024 0.00031 0.00006 2.56891 R106 2.05296 -0.00001 -0.00020 0.00018 -0.00003 2.05294 R107 2.70244 -0.00005 0.00045 -0.00046 -0.00007 2.70236 R108 2.56883 0.00002 -0.00022 0.00033 0.00013 2.56896 R109 2.05297 -0.00001 -0.00019 0.00017 -0.00002 2.05296 R110 2.57026 0.00001 -0.00010 0.00024 0.00022 2.57048 R111 2.05254 -0.00002 -0.00021 0.00011 -0.00025 2.05229 R112 2.56929 0.00000 -0.00016 0.00026 0.00011 2.56940 R113 2.05309 -0.00014 -0.00004 -0.00049 -0.00072 2.05237 R114 2.69578 -0.00005 0.00019 -0.00036 -0.00015 2.69563 R115 2.05110 -0.00001 -0.00014 0.00014 -0.00001 2.05109 R116 2.69613 -0.00004 0.00026 -0.00036 -0.00010 2.69603 R117 2.05106 -0.00001 -0.00016 0.00014 -0.00002 2.05105 R118 2.05121 -0.00001 -0.00014 0.00014 0.00000 2.05121 R119 2.05129 -0.00001 -0.00013 0.00017 0.00005 2.05134 A1 2.07889 0.00000 0.00007 0.00013 0.00019 2.07908 A2 2.07866 -0.00001 -0.00002 -0.00006 0.00004 2.07870 A3 2.12562 0.00001 -0.00006 -0.00007 -0.00023 2.12539 A4 2.07894 -0.00001 0.00002 0.00003 0.00012 2.07906 A5 2.13041 0.00001 -0.00005 -0.00007 -0.00026 2.13015 A6 2.07383 0.00000 0.00004 0.00004 0.00014 2.07397 A7 2.13044 0.00001 -0.00006 -0.00009 -0.00028 2.13016 A8 2.07887 0.00000 0.00003 0.00006 0.00015 2.07903 A9 2.07387 -0.00001 0.00003 0.00003 0.00013 2.07400 A10 2.07762 0.00000 -0.00004 0.00002 -0.00003 2.07759 A11 2.07202 -0.00002 -0.00002 -0.00004 -0.00006 2.07196 A12 2.13354 0.00002 0.00006 0.00002 0.00009 2.13363 A13 2.12539 0.00001 -0.00015 0.00003 -0.00025 2.12514 A14 2.07290 0.00000 0.00018 -0.00014 0.00019 2.07309 A15 2.08488 -0.00001 -0.00003 0.00010 0.00006 2.08494 A16 2.12536 0.00000 -0.00013 -0.00012 -0.00036 2.12500 A17 2.07344 0.00002 0.00028 0.00012 0.00040 2.07384 A18 2.08437 -0.00002 -0.00015 -0.00001 -0.00004 2.08433 A19 2.07775 -0.00002 -0.00002 -0.00005 -0.00008 2.07767 A20 2.07192 0.00000 -0.00004 0.00008 0.00003 2.07195 A21 2.13351 0.00002 0.00007 -0.00002 0.00005 2.13356 A22 2.12755 0.00002 0.00008 0.00001 0.00007 2.12762 A23 2.07784 -0.00001 -0.00005 -0.00001 -0.00005 2.07779 A24 2.07779 -0.00001 -0.00003 -0.00001 -0.00002 2.07777 A25 2.12734 0.00001 0.00001 0.00003 0.00000 2.12734 A26 2.07278 0.00001 0.00024 -0.00011 0.00014 2.07292 A27 2.08307 -0.00002 -0.00024 0.00008 -0.00014 2.08292 A28 2.12735 0.00001 0.00002 -0.00003 -0.00002 2.12733 A29 2.07279 0.00001 0.00021 -0.00011 0.00012 2.07291 A30 2.08304 -0.00001 -0.00023 0.00013 -0.00009 2.08295 A31 2.08418 0.00001 0.00010 0.00014 0.00030 2.08448 A32 2.13091 -0.00001 -0.00009 -0.00021 -0.00043 2.13048 A33 2.06809 0.00000 -0.00001 0.00007 0.00013 2.06822 A34 2.08411 0.00000 0.00009 -0.00002 0.00019 2.08429 A35 2.13093 0.00001 -0.00011 0.00000 -0.00031 2.13062 A36 2.06815 -0.00001 0.00003 0.00002 0.00013 2.06828 A37 2.08368 0.00000 0.00003 -0.00010 -0.00007 2.08361 A38 2.13305 0.00002 -0.00003 0.00015 0.00013 2.13318 A39 2.06645 -0.00001 0.00000 -0.00005 -0.00005 2.06640 A40 2.11045 0.00001 -0.00010 0.00004 -0.00016 2.11029 A41 2.06585 0.00002 0.00035 0.00004 0.00039 2.06623 A42 2.10688 -0.00003 -0.00026 -0.00008 -0.00023 2.10664 A43 2.08367 0.00000 0.00005 -0.00004 -0.00001 2.08366 A44 2.13307 0.00001 0.00001 0.00004 0.00010 2.13317 A45 2.06644 -0.00001 -0.00005 0.00000 -0.00008 2.06636 A46 2.11037 0.00003 -0.00009 0.00007 -0.00007 2.11030 A47 2.06331 0.00001 0.00015 -0.00006 0.00011 2.06342 A48 2.10948 -0.00004 -0.00006 -0.00001 -0.00005 2.10942 A49 2.11236 0.00002 0.00005 0.00005 0.00009 2.11245 A50 2.06460 0.00001 0.00029 -0.00015 0.00014 2.06474 A51 2.10622 -0.00003 -0.00034 0.00010 -0.00023 2.10599 A52 2.11202 0.00001 0.00003 0.00004 0.00005 2.11207 A53 2.06484 0.00001 0.00037 -0.00022 0.00015 2.06499 A54 2.10633 -0.00002 -0.00039 0.00018 -0.00020 2.10612 A55 2.10481 -0.00001 0.00004 -0.00004 0.00000 2.10482 A56 2.09774 -0.00002 -0.00023 0.00004 -0.00019 2.09755 A57 2.08063 0.00003 0.00018 0.00000 0.00018 2.08081 A58 2.10476 -0.00001 0.00011 -0.00005 0.00011 2.10487 A59 2.09568 -0.00004 -0.00038 -0.00048 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0.00000 0.00011 -0.00021 -0.00008 -3.14116 D183 3.14138 -0.00001 0.00051 -0.00052 -0.00001 3.14137 D184 0.00062 0.00000 0.00019 -0.00024 -0.00006 0.00056 D185 3.14050 0.00000 0.00065 0.00070 0.00139 -3.14130 D186 -0.00936 -0.00002 0.00025 0.00026 0.00065 -0.00872 D187 -0.00022 0.00000 0.00066 0.00025 0.00092 0.00070 D188 3.13310 -0.00002 0.00026 -0.00019 0.00018 3.13328 D189 -0.00084 0.00000 0.00029 -0.00022 0.00008 -0.00076 D190 3.14105 0.00000 0.00000 0.00017 0.00015 3.14121 D191 3.14111 -0.00001 0.00031 -0.00027 0.00006 3.14117 D192 -0.00018 0.00000 0.00002 0.00012 0.00013 -0.00005 D193 0.00283 0.00000 0.00000 0.00045 0.00037 0.00321 D194 3.13946 0.00000 -0.00005 0.00105 0.00095 3.14041 D195 3.13915 0.00000 -0.00083 0.00034 -0.00045 3.13870 D196 -0.00741 0.00000 -0.00088 0.00093 0.00013 -0.00728 D197 -0.00135 0.00000 -0.00022 -0.00015 -0.00036 -0.00171 D198 -3.14115 -0.00001 0.00007 -0.00040 -0.00030 -3.14146 D199 -3.13445 0.00002 0.00019 0.00030 0.00040 -3.13405 D200 0.00893 0.00001 0.00048 0.00005 0.00045 0.00939 D201 0.00192 0.00000 -0.00027 0.00013 -0.00016 0.00176 D202 -3.14145 0.00001 -0.00055 0.00038 -0.00021 3.14152 D203 -3.13997 0.00000 0.00002 -0.00025 -0.00023 -3.14020 D204 -0.00016 0.00000 -0.00027 0.00000 -0.00028 -0.00044 D205 -0.00153 0.00000 -0.00046 0.00003 -0.00040 -0.00193 D206 -3.13819 0.00001 -0.00040 -0.00056 -0.00097 -3.13916 D207 3.13924 0.00000 -0.00014 -0.00024 -0.00035 3.13888 D208 0.00257 0.00000 -0.00008 -0.00083 -0.00092 0.00165 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.083806 0.001800 NO RMS Displacement 0.029743 0.001200 NO Predicted change in Energy=-2.031846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947401 1.419088 -0.711882 2 1 0 -0.705739 0.437970 -1.111904 3 6 0 -2.282332 1.736356 -0.449466 4 6 0 0.086205 2.326333 -0.466894 5 6 0 -2.604357 3.044007 0.088666 6 6 0 -3.329094 0.823964 -0.690221 7 6 0 1.435213 2.010799 -0.725471 8 6 0 -0.235337 3.633860 0.071882 9 6 0 -1.570277 3.950510 0.331296 10 6 0 -3.953071 3.354579 0.350749 11 6 0 0.813844 4.541176 0.317966 12 6 0 2.454716 2.912779 -0.476565 13 1 0 1.676386 1.029472 -1.125596 14 6 0 -4.649228 1.143436 -0.425240 15 1 0 -3.086384 -0.157435 -1.089275 16 1 0 -1.811461 4.930809 0.734724 17 6 0 2.134086 4.218398 0.061656 18 1 0 0.573796 5.521674 0.721881 19 6 0 3.825894 2.598469 -0.733118 20 6 0 -4.971216 2.449535 0.110913 21 6 0 -5.716289 0.221950 -0.664466 22 1 0 -4.195581 4.334956 0.753494 23 6 0 3.204446 5.132304 0.311350 24 6 0 -6.341764 2.756538 0.375602 25 6 0 -7.005247 0.560655 -0.395084 26 6 0 4.809768 3.501937 -0.476230 27 1 0 4.064577 1.617544 -1.133452 28 1 0 -5.468916 -0.759152 -1.059168 29 6 0 -7.322841 1.847608 0.131878 30 6 0 4.494076 4.788674 0.052966 31 1 0 2.962074 6.111705 0.714118 32 1 0 -6.581940 3.736932 0.777298 33 1 0 -7.806031 -0.148047 -0.581342 34 1 0 5.845915 3.248509 -0.677560 35 1 0 -8.359277 2.095590 0.337731 36 1 0 5.296014 5.493725 0.247448 37 6 0 1.570206 -3.950508 -0.331323 38 1 0 1.811349 -4.930822 -0.734741 39 6 0 2.604321 -3.044022 -0.088779 40 6 0 0.235292 -3.633827 -0.071825 41 6 0 2.282363 -1.736327 0.449295 42 6 0 3.953013 -3.354664 -0.350883 43 6 0 -0.813931 -4.541114 -0.317846 44 6 0 -0.086176 -2.326287 0.466963 45 6 0 0.947457 -1.419028 0.711797 46 6 0 3.329169 -0.823961 0.689969 47 6 0 -1.435153 -2.010746 0.725678 48 6 0 -2.134152 -4.218287 -0.061490 49 1 0 -0.573932 -5.521620 -0.721771 50 6 0 4.971208 -2.449676 -0.111061 51 1 0 4.195467 -4.335065 -0.753607 52 1 0 0.705836 -0.437881 1.111776 53 6 0 -2.454704 -2.912672 0.476783 54 1 0 -1.676271 -1.029439 1.125882 55 6 0 -3.204570 -5.132120 -0.311203 56 6 0 4.649293 -1.143542 0.425051 57 6 0 6.341742 -2.756781 -0.375710 58 1 0 3.086507 0.157485 1.088940 59 6 0 -3.825862 -2.598277 0.733334 60 6 0 5.716422 -0.222152 0.664336 61 6 0 7.322881 -1.847929 -0.131951 62 6 0 -4.494183 -4.788406 -0.052836 63 1 0 -2.962261 -6.111529 -0.713992 64 1 0 6.581855 -3.737197 -0.777391 65 6 0 7.005366 -0.560958 0.395014 66 6 0 -4.809797 -3.501659 0.476382 67 1 0 -4.064488 -1.617344 1.133681 68 1 0 5.469119 0.758955 1.059066 69 1 0 8.359305 -2.095990 -0.337767 70 1 0 -5.296164 -5.493397 -0.247353 71 1 0 7.806197 0.147674 0.581329 72 1 0 -5.845931 -3.248140 0.677669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0965246 0.0556957 0.0359364 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4562.9115345733 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14186003 A.U. after 11 cycles Convg = 0.4175D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005296 0.000071837 -0.000117929 2 1 0.000010292 0.000053464 0.000017627 3 6 0.000012858 0.000020048 0.000027121 4 6 0.000016206 0.000016279 0.000026818 5 6 -0.000014722 -0.000020958 -0.000008906 6 6 -0.000007213 0.000094101 -0.000120657 7 6 0.000029942 0.000087897 -0.000127747 8 6 -0.000020443 -0.000021878 -0.000004507 9 6 0.000018779 0.000009155 0.000001973 10 6 0.000013030 0.000006608 -0.000000642 11 6 0.000013994 -0.000004361 -0.000003303 12 6 0.000013800 0.000031287 0.000006988 13 1 0.000014537 0.000080277 0.000000064 14 6 0.000014321 0.000024929 0.000028111 15 1 0.000012875 0.000101666 -0.000010951 16 1 0.000006065 -0.000000069 0.000005372 17 6 -0.000017818 -0.000015047 -0.000018489 18 1 0.000009538 0.000005121 0.000003618 19 6 0.000010932 0.000080285 -0.000128697 20 6 -0.000009553 -0.000014540 -0.000020407 21 6 0.000058341 0.000057495 -0.000062918 22 1 0.000003178 0.000005447 0.000007629 23 6 0.000011998 -0.000008691 -0.000001785 24 6 0.000017816 0.000009179 0.000002009 25 6 0.000007760 0.000007380 -0.000018188 26 6 0.000000091 0.000016722 -0.000022480 27 1 0.000002859 0.000096201 -0.000023155 28 1 0.000020422 0.000049284 0.000043479 29 6 0.000005449 -0.000004450 -0.000010655 30 6 -0.000016313 -0.000004328 0.000024058 31 1 0.000004404 0.000004909 0.000000282 32 1 0.000001205 0.000005703 0.000008968 33 1 -0.000003992 0.000009680 0.000008413 34 1 0.000020881 -0.000023916 0.000021336 35 1 -0.000006081 0.000003746 0.000009491 36 1 0.000011659 -0.000010133 -0.000008000 37 6 -0.000018862 -0.000009077 -0.000001988 38 1 -0.000005964 0.000000005 -0.000005384 39 6 0.000014857 0.000020870 0.000008882 40 6 0.000020466 0.000021879 0.000004522 41 6 -0.000012822 -0.000020962 -0.000026282 42 6 -0.000013040 -0.000006334 0.000000687 43 6 -0.000014017 0.000003962 0.000003238 44 6 -0.000016542 -0.000015749 -0.000027135 45 6 -0.000004440 -0.000072776 0.000118712 46 6 0.000006374 -0.000095853 0.000122480 47 6 -0.000029913 -0.000085470 0.000125444 48 6 0.000017759 0.000015218 0.000018673 49 1 -0.000009506 -0.000004765 -0.000003608 50 6 0.000009602 0.000014420 0.000020371 51 1 -0.000003227 -0.000005708 -0.000007633 52 1 -0.000009925 -0.000055068 -0.000016750 53 6 -0.000013675 -0.000030254 -0.000007583 54 1 -0.000014584 -0.000076958 -0.000001717 55 6 -0.000011825 0.000008426 0.000001766 56 6 -0.000014028 -0.000024808 -0.000028488 57 6 -0.000017774 -0.000009122 -0.000001932 58 1 -0.000012997 -0.000104762 0.000012430 59 6 -0.000011591 -0.000080709 0.000128439 60 6 -0.000058349 -0.000055964 0.000061312 61 6 -0.000005504 0.000004481 0.000010706 62 6 0.000016142 0.000004281 -0.000023869 63 1 -0.000004511 -0.000004766 -0.000000306 64 1 -0.000001236 -0.000005702 -0.000008935 65 6 -0.000007758 -0.000007286 0.000018174 66 6 0.000000107 -0.000017565 0.000023230 67 1 -0.000003352 -0.000096085 0.000023363 68 1 -0.000020134 -0.000047773 -0.000044510 69 1 0.000006094 -0.000003799 -0.000009502 70 1 -0.000011648 0.000010116 0.000007940 71 1 0.000003956 -0.000009656 -0.000008381 72 1 -0.000020524 0.000022982 -0.000020310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128697 RMS 0.000037422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069406 RMS 0.000014205 Search for a local minimum. Step number 10 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= 3.24D-05 DEPred=-2.03D-06 R=-1.59D+01 Trust test=-1.59D+01 RLast= 1.02D+00 DXMaxT set to 1.20D+00 Eigenvalues --- 0.00030 0.00300 0.00585 0.00680 0.00707 Eigenvalues --- 0.00727 0.00754 0.00864 0.00922 0.00966 Eigenvalues --- 0.01012 0.01126 0.01141 0.01142 0.01242 Eigenvalues --- 0.01407 0.01469 0.01562 0.01591 0.01617 Eigenvalues --- 0.01659 0.01703 0.01749 0.01777 0.01780 Eigenvalues --- 0.01811 0.01847 0.01848 0.01857 0.01865 Eigenvalues --- 0.01881 0.01889 0.01896 0.01899 0.01908 Eigenvalues --- 0.01920 0.01927 0.01943 0.01950 0.01955 Eigenvalues --- 0.01961 0.01980 0.02012 0.02019 0.02029 Eigenvalues --- 0.02032 0.02043 0.02046 0.02079 0.02082 Eigenvalues --- 0.02098 0.02108 0.02157 0.02162 0.02184 Eigenvalues --- 0.02194 0.02219 0.02219 0.02239 0.02239 Eigenvalues --- 0.02246 0.02249 0.02262 0.02264 0.02329 Eigenvalues --- 0.02333 0.02366 0.02366 0.02446 0.02454 Eigenvalues --- 0.02560 0.02562 0.06753 0.07077 0.08361 Eigenvalues --- 0.08697 0.09488 0.09527 0.10778 0.10846 Eigenvalues --- 0.11250 0.12303 0.12489 0.13262 0.14198 Eigenvalues --- 0.14274 0.14733 0.14757 0.15100 0.15532 Eigenvalues --- 0.15754 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.17244 0.17376 0.18901 0.18924 Eigenvalues --- 0.19047 0.19420 0.19843 0.20359 0.21158 Eigenvalues --- 0.21925 0.21929 0.22006 0.22174 0.22638 Eigenvalues --- 0.22819 0.22832 0.23415 0.23430 0.23620 Eigenvalues --- 0.23623 0.23888 0.23918 0.24583 0.24627 Eigenvalues --- 0.28841 0.29259 0.29460 0.29844 0.30339 Eigenvalues --- 0.30383 0.30791 0.31553 0.32109 0.32145 Eigenvalues --- 0.32407 0.32777 0.32864 0.33406 0.34024 Eigenvalues --- 0.34275 0.34925 0.35004 0.35412 0.35619 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36474 0.36495 0.36504 0.36505 0.36505 Eigenvalues --- 0.36529 0.36530 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36608 0.36636 Eigenvalues --- 0.37507 0.37719 0.37866 0.38021 0.38409 Eigenvalues --- 0.38544 0.38757 0.38760 0.38825 0.39004 Eigenvalues --- 0.39062 0.39123 0.39851 0.40829 0.41883 Eigenvalues --- 0.42006 0.42093 0.42245 0.45443 0.45651 Eigenvalues --- 0.46840 0.47044 0.47236 0.47704 0.48020 Eigenvalues --- 0.48076 0.48600 0.48984 0.51168 0.51234 Eigenvalues --- 0.51490 0.51511 0.52529 0.52779 0.55232 Eigenvalues --- 0.55234 0.56687 0.56806 0.57056 0.57515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.02675994D-06. DIIS coeffs: 0.51161 0.55532 -0.11975 0.06810 -0.01528 Iteration 1 RMS(Cart)= 0.01624903 RMS(Int)= 0.00004099 Iteration 2 RMS(Cart)= 0.00008047 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05365 0.00004 0.00003 0.00012 0.00017 2.05382 R2 2.63992 0.00000 -0.00009 0.00001 -0.00009 2.63983 R3 2.63984 -0.00001 -0.00012 0.00002 -0.00011 2.63974 R4 6.98745 0.00003 0.09352 0.00102 0.09450 7.08195 R5 7.08792 0.00001 0.07897 -0.00095 0.07799 7.16590 R6 5.82675 0.00005 0.10143 0.00019 0.10161 5.92836 R7 5.94706 0.00002 0.08421 -0.00176 0.08244 6.02950 R8 6.12860 0.00000 0.09480 -0.00056 0.09429 6.22289 R9 5.82679 0.00005 0.10142 0.00018 0.10159 5.92838 R10 5.94737 0.00002 0.08364 -0.00211 0.08151 6.02889 R11 2.74058 0.00000 0.00008 -0.00004 0.00004 2.74062 R12 2.66320 -0.00001 -0.00016 0.00005 -0.00011 2.66309 R13 6.12302 0.00000 0.09527 0.00015 0.09547 6.21849 R14 2.66327 -0.00001 -0.00018 0.00005 -0.00013 2.66314 R15 2.74062 0.00000 0.00007 -0.00003 0.00004 2.74066 R16 6.12837 0.00000 0.09487 -0.00051 0.09440 6.22278 R17 2.63882 -0.00001 -0.00003 0.00000 -0.00003 2.63879 R18 2.66188 0.00000 -0.00011 0.00008 -0.00003 2.66185 R19 2.61509 0.00001 0.00003 -0.00007 -0.00004 2.61505 R20 2.05389 0.00003 0.00005 0.00005 0.00012 2.05401 R21 6.97597 0.00004 0.09293 0.00178 0.09467 7.07064 R22 5.81384 0.00006 0.10120 0.00139 0.10258 5.91642 R23 7.06692 0.00001 0.07843 -0.00119 0.07721 7.14413 R24 5.92404 0.00003 0.08395 -0.00145 0.08249 6.00654 R25 2.61501 0.00000 -0.00002 -0.00006 -0.00009 2.61492 R26 2.05387 0.00004 0.00002 0.00012 0.00016 2.05403 R27 7.08770 0.00001 0.07902 -0.00090 0.07809 7.16578 R28 6.97573 0.00004 0.09299 0.00184 0.09479 7.07052 R29 5.94693 0.00002 0.08375 -0.00202 0.08171 6.02864 R30 5.81030 0.00007 0.10027 0.00184 0.10210 5.91240 R31 2.63861 0.00001 -0.00002 0.00002 0.00001 2.63861 R32 2.66214 0.00000 -0.00010 0.00007 -0.00003 2.66211 R33 2.05443 -0.00001 -0.00004 0.00001 -0.00003 2.05440 R34 2.61387 -0.00001 0.00004 -0.00004 0.00000 2.61387 R35 2.05464 -0.00001 -0.00004 0.00001 -0.00003 2.05461 R36 2.61365 0.00001 0.00007 -0.00003 0.00004 2.61369 R37 2.05463 -0.00001 -0.00003 0.00001 -0.00003 2.05461 R38 2.73660 0.00000 0.00005 -0.00004 0.00000 2.73660 R39 2.70220 0.00001 -0.00007 -0.00001 -0.00007 2.70213 R40 6.10636 0.00001 0.09340 0.00070 0.09415 6.20052 R41 6.12258 0.00001 0.09536 0.00024 0.09566 6.21824 R42 5.94664 0.00002 0.08430 -0.00168 0.08262 6.02925 R43 5.81323 0.00006 0.10135 0.00150 0.10285 5.91607 R44 2.73654 0.00003 0.00008 -0.00001 0.00008 2.73662 R45 2.70236 0.00002 -0.00004 0.00004 0.00000 2.70236 R46 6.09244 0.00001 0.09525 0.00033 0.09564 6.18808 R47 5.81083 0.00006 0.10012 0.00173 0.10184 5.91268 R48 6.10674 0.00001 0.09329 0.00061 0.09395 6.20069 R49 5.92375 0.00003 0.08229 -0.00178 0.08049 6.00425 R50 2.70121 0.00000 -0.00006 0.00005 -0.00001 2.70120 R51 2.57048 -0.00002 -0.00005 -0.00008 -0.00013 2.57035 R52 2.05229 0.00003 0.00003 0.00006 0.00011 2.05240 R53 7.06690 0.00001 0.07845 -0.00118 0.07724 7.14414 R54 5.92332 0.00003 0.08243 -0.00170 0.08071 6.00402 R55 6.93889 0.00005 0.09237 0.00114 0.09349 7.03238 R56 5.76163 0.00007 0.09844 0.00065 0.09909 5.86071 R57 2.70086 0.00000 -0.00005 0.00005 0.00000 2.70086 R58 2.56940 0.00002 0.00001 -0.00002 -0.00001 2.56940 R59 2.05237 0.00006 0.00031 -0.00013 0.00020 2.05257 R60 6.93847 0.00005 0.09244 0.00120 0.09362 7.03209 R61 5.77675 0.00007 0.10086 0.00142 0.10227 5.87902 R62 7.03518 -0.00003 0.08156 -0.00353 0.07801 7.11319 R63 2.56891 0.00001 0.00005 -0.00001 0.00004 2.56895 R64 2.05294 0.00000 -0.00005 0.00002 -0.00003 2.05291 R65 2.56896 -0.00001 0.00000 -0.00003 -0.00003 2.56893 R66 2.05296 0.00000 -0.00005 0.00002 -0.00003 2.05292 R67 2.69563 0.00001 -0.00003 0.00001 -0.00002 2.69561 R68 2.05121 0.00000 -0.00005 0.00001 -0.00003 2.05118 R69 2.69602 -0.00002 -0.00005 -0.00003 -0.00007 2.69595 R70 2.05134 -0.00001 -0.00008 0.00003 -0.00005 2.05129 R71 6.06947 -0.00001 0.09183 -0.00184 0.09002 6.15949 R72 5.92381 0.00003 0.08401 -0.00141 0.08260 6.00641 R73 6.09255 0.00001 0.09523 0.00032 0.09561 6.18816 R74 5.77685 0.00007 0.10088 0.00139 0.10226 5.87911 R75 5.76136 0.00007 0.09842 0.00071 0.09913 5.86049 R76 6.06884 -0.00001 0.09189 -0.00172 0.09020 6.15904 R77 2.05109 -0.00001 -0.00004 0.00001 -0.00003 2.05106 R78 2.05105 -0.00001 -0.00004 0.00001 -0.00002 2.05103 R79 7.03601 -0.00003 0.08143 -0.00368 0.07773 7.11374 R80 2.05443 -0.00001 -0.00004 0.00001 -0.00003 2.05440 R81 2.63882 -0.00001 -0.00003 0.00000 -0.00003 2.63879 R82 2.63860 0.00001 -0.00002 0.00002 0.00001 2.63861 R83 2.74059 0.00000 0.00008 -0.00005 0.00004 2.74062 R84 2.66188 0.00000 -0.00011 0.00008 -0.00002 2.66185 R85 2.66214 0.00000 -0.00010 0.00007 -0.00003 2.66211 R86 2.74062 0.00000 0.00007 -0.00003 0.00004 2.74066 R87 2.63992 0.00000 -0.00010 0.00001 -0.00009 2.63983 R88 2.66320 -0.00001 -0.00016 0.00005 -0.00011 2.66309 R89 2.61387 -0.00001 0.00004 -0.00004 0.00000 2.61387 R90 2.05464 -0.00001 -0.00004 0.00001 -0.00003 2.05461 R91 2.61365 0.00001 0.00007 -0.00003 0.00004 2.61369 R92 2.05463 -0.00001 -0.00003 0.00001 -0.00003 2.05461 R93 2.63985 -0.00001 -0.00012 0.00002 -0.00011 2.63974 R94 2.66327 -0.00001 -0.00018 0.00005 -0.00012 2.66314 R95 2.05365 0.00004 0.00003 0.00012 0.00017 2.05382 R96 2.61510 0.00001 0.00003 -0.00007 -0.00004 2.61506 R97 2.05390 0.00003 0.00005 0.00004 0.00012 2.05401 R98 2.61500 0.00000 -0.00002 -0.00006 -0.00008 2.61492 R99 2.05387 0.00004 0.00002 0.00012 0.00016 2.05403 R100 2.73660 0.00000 0.00005 -0.00004 0.00001 2.73660 R101 2.70121 0.00000 -0.00006 0.00005 -0.00002 2.70120 R102 2.73654 0.00003 0.00009 -0.00001 0.00008 2.73662 R103 2.70086 0.00000 -0.00005 0.00005 0.00000 2.70086 R104 2.70220 0.00001 -0.00006 -0.00001 -0.00007 2.70213 R105 2.56891 0.00001 0.00005 -0.00001 0.00003 2.56895 R106 2.05294 0.00000 -0.00005 0.00002 -0.00003 2.05291 R107 2.70236 0.00002 -0.00004 0.00004 0.00000 2.70236 R108 2.56896 -0.00001 0.00000 -0.00003 -0.00003 2.56893 R109 2.05296 0.00000 -0.00005 0.00002 -0.00003 2.05292 R110 2.57048 -0.00001 -0.00005 -0.00008 -0.00013 2.57035 R111 2.05229 0.00003 0.00003 0.00005 0.00011 2.05240 R112 2.56940 0.00002 0.00001 -0.00002 -0.00001 2.56940 R113 2.05237 0.00006 0.00031 -0.00013 0.00020 2.05257 R114 2.69563 0.00001 -0.00003 0.00001 -0.00002 2.69561 R115 2.05109 -0.00001 -0.00004 0.00001 -0.00003 2.05106 R116 2.69603 -0.00002 -0.00005 -0.00003 -0.00008 2.69595 R117 2.05105 -0.00001 -0.00004 0.00001 -0.00002 2.05103 R118 2.05121 0.00000 -0.00005 0.00002 -0.00003 2.05117 R119 2.05134 -0.00001 -0.00008 0.00003 -0.00005 2.05129 A1 2.07908 -0.00001 -0.00011 0.00004 -0.00007 2.07900 A2 2.07870 0.00000 -0.00009 -0.00003 -0.00013 2.07857 A3 2.12539 0.00001 0.00020 -0.00001 0.00020 2.12559 A4 2.07906 -0.00001 -0.00011 -0.00001 -0.00013 2.07893 A5 2.13015 0.00001 0.00021 0.00002 0.00025 2.13040 A6 2.07397 0.00000 -0.00010 -0.00001 -0.00012 2.07386 A7 2.13016 0.00001 0.00021 0.00000 0.00022 2.13039 A8 2.07903 0.00000 -0.00012 0.00004 -0.00009 2.07894 A9 2.07400 -0.00001 -0.00009 -0.00003 -0.00014 2.07386 A10 2.07759 0.00000 -0.00001 0.00002 0.00001 2.07760 A11 2.07196 0.00000 0.00002 -0.00005 -0.00002 2.07194 A12 2.13363 0.00000 -0.00002 0.00003 0.00001 2.13364 A13 2.12514 0.00001 0.00020 0.00005 0.00026 2.12540 A14 2.07309 0.00000 -0.00003 -0.00005 -0.00010 2.07299 A15 2.08494 -0.00001 -0.00016 0.00001 -0.00016 2.08478 A16 2.12500 0.00001 0.00024 -0.00003 0.00022 2.12522 A17 2.07384 -0.00001 -0.00009 0.00005 -0.00005 2.07379 A18 2.08433 0.00000 -0.00015 -0.00002 -0.00017 2.08416 A19 2.07767 -0.00001 0.00001 -0.00005 -0.00004 2.07763 A20 2.07195 0.00001 -0.00002 0.00003 0.00001 2.07196 A21 2.13356 0.00000 0.00001 0.00002 0.00003 2.13359 A22 2.12762 0.00000 0.00002 0.00002 0.00005 2.12767 A23 2.07779 0.00000 0.00000 -0.00002 -0.00002 2.07777 A24 2.07777 0.00000 -0.00002 0.00000 -0.00002 2.07775 A25 2.12734 0.00000 0.00004 0.00002 0.00006 2.12740 A26 2.07292 0.00000 0.00004 -0.00005 -0.00001 2.07291 A27 2.08292 0.00000 -0.00008 0.00003 -0.00005 2.08287 A28 2.12733 0.00000 0.00004 -0.00001 0.00004 2.12737 A29 2.07291 -0.00001 0.00007 -0.00007 0.00000 2.07291 A30 2.08295 0.00000 -0.00011 0.00007 -0.00004 2.08291 A31 2.08448 0.00000 -0.00018 0.00009 -0.00010 2.08438 A32 2.13048 0.00001 0.00024 -0.00007 0.00019 2.13068 A33 2.06822 -0.00001 -0.00006 -0.00003 -0.00009 2.06813 A34 2.08429 -0.00002 -0.00015 -0.00003 -0.00019 2.08410 A35 2.13062 0.00002 0.00024 0.00005 0.00031 2.13093 A36 2.06828 0.00000 -0.00009 -0.00001 -0.00012 2.06816 A37 2.08361 -0.00001 0.00001 -0.00005 -0.00004 2.08357 A38 2.13318 0.00001 -0.00005 0.00012 0.00006 2.13324 A39 2.06640 0.00000 0.00004 -0.00007 -0.00003 2.06637 A40 2.11029 0.00001 0.00009 0.00010 0.00020 2.11049 A41 2.06623 0.00000 -0.00004 0.00003 -0.00002 2.06621 A42 2.10664 -0.00001 -0.00005 -0.00013 -0.00018 2.10646 A43 2.08366 0.00000 -0.00001 0.00002 0.00001 2.08367 A44 2.13317 -0.00001 -0.00008 0.00002 -0.00007 2.13310 A45 2.06636 0.00001 0.00009 -0.00004 0.00006 2.06641 A46 2.11030 -0.00002 0.00003 0.00003 0.00006 2.11036 A47 2.06342 0.00001 0.00018 -0.00004 0.00014 2.06356 A48 2.10942 0.00001 -0.00020 0.00002 -0.00019 2.10923 A49 2.11245 0.00000 -0.00007 0.00008 0.00001 2.11246 A50 2.06474 0.00000 0.00011 -0.00008 0.00003 2.06477 A51 2.10599 0.00000 -0.00004 0.00000 -0.00004 2.10595 A52 2.11207 0.00000 -0.00005 0.00006 0.00001 2.11207 A53 2.06499 0.00000 0.00010 -0.00010 0.00000 2.06499 A54 2.10612 0.00000 -0.00005 0.00004 -0.00001 2.10612 A55 2.10482 0.00001 0.00002 0.00000 0.00002 2.10484 A56 2.09755 -0.00001 -0.00008 0.00001 -0.00007 2.09748 A57 2.08081 0.00000 0.00006 -0.00001 0.00005 2.08086 A58 2.10487 0.00000 -0.00008 -0.00004 -0.00012 2.10475 A59 2.09476 -0.00002 0.00029 -0.00023 0.00008 2.09484 A60 2.08354 0.00001 -0.00022 0.00027 0.00004 2.08358 A61 2.10455 0.00000 0.00001 -0.00004 -0.00003 2.10452 A62 2.09713 0.00000 -0.00005 0.00007 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0.00006 -0.00072 3.14117 D186 -0.00872 0.00000 -0.00034 -0.00003 -0.00038 -0.00910 D187 0.00070 -0.00001 -0.00045 -0.00012 -0.00057 0.00013 D188 3.13328 0.00000 -0.00002 -0.00020 -0.00023 3.13305 D189 -0.00076 0.00000 -0.00003 -0.00007 -0.00009 -0.00085 D190 3.14121 0.00000 -0.00008 0.00004 -0.00004 3.14117 D191 3.14117 0.00000 -0.00002 -0.00006 -0.00008 3.14109 D192 -0.00005 0.00000 -0.00007 0.00004 -0.00003 -0.00008 D193 0.00321 -0.00001 0.00011 0.00014 0.00025 0.00346 D194 3.14041 0.00000 -0.00013 0.00043 0.00030 3.14071 D195 3.13870 0.00000 0.00043 0.00010 0.00052 3.13922 D196 -0.00728 0.00001 0.00019 0.00040 0.00057 -0.00670 D197 -0.00171 0.00000 0.00019 0.00003 0.00022 -0.00149 D198 -3.14146 0.00001 0.00019 -0.00003 0.00015 -3.14130 D199 -3.13405 0.00000 -0.00026 0.00012 -0.00013 -3.13418 D200 0.00939 0.00000 -0.00025 0.00006 -0.00019 0.00919 D201 0.00176 0.00000 0.00006 0.00006 0.00012 0.00188 D202 3.14152 0.00000 0.00006 0.00013 0.00019 -3.14148 D203 -3.14020 0.00000 0.00011 -0.00004 0.00007 -3.14013 D204 -0.00044 0.00000 0.00011 0.00002 0.00013 -0.00031 D205 -0.00193 0.00000 0.00012 0.00008 0.00020 -0.00173 D206 -3.13916 0.00000 0.00036 -0.00021 0.00015 -3.13901 D207 3.13888 0.00000 0.00006 -0.00001 0.00005 3.13894 D208 0.00165 0.00000 0.00030 -0.00030 0.00000 0.00165 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.051047 0.001800 NO RMS Displacement 0.016278 0.001200 NO Predicted change in Energy=-4.873636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969180 1.432248 -0.721485 2 1 0 -0.721447 0.455270 -1.128117 3 6 0 -2.305777 1.738508 -0.454751 4 6 0 0.058632 2.344988 -0.472877 5 6 0 -2.635830 3.040727 0.091680 6 6 0 -3.346727 0.820489 -0.698953 7 6 0 1.409256 2.040689 -0.736076 8 6 0 -0.270908 3.646880 0.074699 9 6 0 -1.607572 3.952790 0.338105 10 6 0 -3.986223 3.340594 0.357485 11 6 0 0.772469 4.559727 0.324883 12 6 0 2.423066 2.947867 -0.483095 13 1 0 1.656491 1.063732 -1.143361 14 6 0 -4.668572 1.129059 -0.429722 15 1 0 -3.098028 -0.156761 -1.104614 16 1 0 -1.854792 4.928935 0.747863 17 6 0 2.094492 4.247626 0.064443 18 1 0 0.526429 5.535937 0.735483 19 6 0 3.795889 2.644826 -0.744157 20 6 0 -4.998577 2.430005 0.114148 21 6 0 -5.729799 0.201639 -0.671945 22 1 0 -4.234808 4.317025 0.766031 23 6 0 3.159082 5.166987 0.318691 24 6 0 -6.370764 2.726405 0.382400 25 6 0 -7.020600 0.530251 -0.398926 26 6 0 4.774125 3.552926 -0.482493 27 1 0 4.040572 1.668491 -1.152179 28 1 0 -5.476617 -0.775804 -1.072293 29 6 0 -7.346081 1.812248 0.135225 30 6 0 4.450619 4.833740 0.056160 31 1 0 2.910810 6.142004 0.728407 32 1 0 -6.616912 3.703009 0.789630 33 1 0 -7.816809 -0.182900 -0.587701 34 1 0 5.811605 3.307839 -0.687110 35 1 0 -8.383844 2.052185 0.343814 36 1 0 5.248057 5.542810 0.254424 37 6 0 1.607527 -3.952785 -0.338134 38 1 0 1.854718 -4.928937 -0.747892 39 6 0 2.635807 -3.040735 -0.091754 40 6 0 0.270878 -3.646854 -0.074675 41 6 0 2.305797 -1.738493 0.454651 42 6 0 3.986187 -3.340646 -0.357574 43 6 0 -0.772525 -4.559682 -0.324825 44 6 0 -0.058615 -2.344957 0.472916 45 6 0 0.969215 -1.432213 0.721438 46 6 0 3.346776 -0.820495 0.698813 47 6 0 -1.409219 -2.040652 0.736201 48 6 0 -2.094535 -4.247551 -0.064352 49 1 0 -0.526517 -5.535895 -0.735437 50 6 0 4.998574 -2.430095 -0.114238 51 1 0 4.234735 -4.317089 -0.766115 52 1 0 0.721510 -0.455218 1.128050 53 6 0 -2.423060 -2.947796 0.483225 54 1 0 -1.656419 -1.063709 1.143536 55 6 0 -3.159162 -5.166866 -0.318615 56 6 0 4.668615 -1.129132 0.429618 57 6 0 6.370752 -2.726558 -0.382467 58 1 0 3.098109 0.156781 1.104434 59 6 0 -3.795870 -2.644705 0.744292 60 6 0 5.729886 -0.201774 0.671886 61 6 0 7.346108 -1.812453 -0.135263 62 6 0 -4.450687 -4.833569 -0.056089 63 1 0 -2.910930 -6.141886 -0.728349 64 1 0 6.616859 -3.703172 -0.789697 65 6 0 7.020677 -0.530449 0.398901 66 6 0 -4.774145 -3.552752 0.482586 67 1 0 -4.040517 -1.668368 1.152330 68 1 0 5.476748 0.775669 1.072261 69 1 0 8.383864 -2.052439 -0.343831 70 1 0 -5.248153 -5.542602 -0.254377 71 1 0 7.816917 0.182657 0.587718 72 1 0 -5.811617 -3.307611 0.687182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0956284 0.0555757 0.0357800 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4554.5124088177 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 1009 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Initial convergence to 1.0D-05 achieved. Increase integral accuracy. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14191919 A.U. after 10 cycles Convg = 0.6380D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013324 -0.000012365 0.000017535 2 1 0.000005203 -0.000022932 0.000014481 3 6 -0.000005344 0.000001400 -0.000013349 4 6 0.000006760 -0.000004285 -0.000014757 5 6 -0.000009918 0.000000012 0.000011437 6 6 0.000029758 -0.000005872 0.000005327 7 6 0.000004942 -0.000007750 0.000009279 8 6 0.000000713 -0.000001289 0.000011357 9 6 0.000006267 0.000000195 0.000000737 10 6 0.000023469 -0.000000425 0.000004338 11 6 -0.000013774 -0.000006815 0.000001225 12 6 0.000011814 0.000001324 -0.000007377 13 1 0.000008949 -0.000005051 0.000003320 14 6 -0.000011887 0.000004687 0.000006729 15 1 0.000007003 0.000000118 0.000008406 16 1 0.000004000 -0.000001850 -0.000004880 17 6 0.000011167 0.000002020 -0.000012901 18 1 0.000009256 0.000000636 -0.000006446 19 6 0.000014901 -0.000023501 0.000008298 20 6 -0.000013450 0.000003917 -0.000004031 21 6 0.000016544 -0.000001040 0.000008762 22 1 -0.000000281 0.000002674 -0.000002635 23 6 -0.000004222 -0.000010318 0.000010623 24 6 0.000014708 0.000001563 0.000013517 25 6 -0.000008478 0.000003271 0.000014648 26 6 -0.000009533 -0.000014046 -0.000005093 27 1 0.000005603 -0.000003076 0.000001091 28 1 -0.000006262 -0.000004654 0.000016277 29 6 -0.000004566 0.000003503 -0.000006324 30 6 0.000006358 -0.000000881 -0.000010705 31 1 0.000006091 0.000000306 -0.000009868 32 1 -0.000001568 0.000002312 -0.000001461 33 1 0.000004501 0.000003764 0.000007005 34 1 0.000004900 -0.000019043 0.000015280 35 1 0.000006426 0.000004408 0.000006943 36 1 0.000000415 -0.000006801 -0.000009048 37 6 -0.000006275 -0.000000108 -0.000000768 38 1 -0.000003924 0.000001793 0.000004911 39 6 0.000009890 -0.000000107 -0.000011494 40 6 -0.000000867 0.000001319 -0.000011403 41 6 0.000005363 -0.000001981 0.000013847 42 6 -0.000023474 0.000000632 -0.000004360 43 6 0.000013814 0.000006579 -0.000001216 44 6 -0.000006856 0.000004597 0.000014603 45 6 -0.000012942 0.000011871 -0.000017177 46 6 -0.000030118 0.000004899 -0.000004447 47 6 -0.000004819 0.000009051 -0.000010377 48 6 -0.000011241 -0.000001862 0.000012872 49 1 -0.000009220 -0.000000441 0.000006483 50 6 0.000013507 -0.000004018 0.000003988 51 1 0.000000247 -0.000002837 0.000002664 52 1 -0.000005019 0.000022026 -0.000013978 53 6 -0.000011785 -0.000000749 0.000007019 54 1 -0.000008979 0.000006847 -0.000004217 55 6 0.000004292 0.000010174 -0.000010603 56 6 0.000012013 -0.000004674 -0.000006854 57 6 -0.000014697 -0.000001523 -0.000013483 58 1 -0.000007034 -0.000001829 -0.000007492 59 6 -0.000015196 0.000023320 -0.000008184 60 6 -0.000016571 0.000001868 -0.000009726 61 6 0.000004584 -0.000003442 0.000006294 62 6 -0.000006360 0.000000878 0.000010772 63 1 -0.000006158 -0.000000232 0.000009871 64 1 0.000001534 -0.000002310 0.000001489 65 6 0.000008493 -0.000003215 -0.000014637 66 6 0.000009454 0.000013546 0.000005447 67 1 -0.000005858 0.000003154 -0.000001139 68 1 0.000006417 0.000005615 -0.000016812 69 1 -0.000006424 -0.000004451 -0.000006942 70 1 -0.000000389 0.000006788 0.000008993 71 1 -0.000004538 -0.000003750 -0.000006979 72 1 -0.000004649 0.000018454 -0.000014707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030118 RMS 0.000009462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020463 RMS 0.000003966 Search for a local minimum. Step number 11 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.92D-05 DEPred=-4.87D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 5.71D-01 DXNew= 2.0182D+00 1.7118D+00 Trust test= 1.21D+00 RLast= 5.71D-01 DXMaxT set to 1.71D+00 Eigenvalues --- 0.00033 0.00285 0.00585 0.00675 0.00707 Eigenvalues --- 0.00718 0.00754 0.00862 0.00920 0.00965 Eigenvalues --- 0.01007 0.01124 0.01138 0.01139 0.01239 Eigenvalues --- 0.01404 0.01467 0.01560 0.01590 0.01616 Eigenvalues --- 0.01657 0.01701 0.01748 0.01775 0.01779 Eigenvalues --- 0.01810 0.01847 0.01848 0.01857 0.01865 Eigenvalues --- 0.01880 0.01887 0.01895 0.01898 0.01907 Eigenvalues --- 0.01919 0.01926 0.01942 0.01949 0.01954 Eigenvalues --- 0.01961 0.01979 0.02012 0.02019 0.02029 Eigenvalues --- 0.02032 0.02042 0.02046 0.02079 0.02082 Eigenvalues --- 0.02098 0.02107 0.02156 0.02162 0.02184 Eigenvalues --- 0.02194 0.02219 0.02219 0.02239 0.02239 Eigenvalues --- 0.02245 0.02249 0.02262 0.02264 0.02329 Eigenvalues --- 0.02333 0.02366 0.02366 0.02445 0.02453 Eigenvalues --- 0.02559 0.02562 0.06875 0.07212 0.08498 Eigenvalues --- 0.08827 0.09615 0.09658 0.10906 0.10955 Eigenvalues --- 0.11352 0.12376 0.12568 0.13393 0.14284 Eigenvalues --- 0.14337 0.14813 0.14824 0.15202 0.15596 Eigenvalues --- 0.15816 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.17280 0.17413 0.18977 0.18998 Eigenvalues --- 0.19124 0.19486 0.19895 0.20405 0.21189 Eigenvalues --- 0.21926 0.21929 0.22009 0.22177 0.22648 Eigenvalues --- 0.22825 0.22837 0.23415 0.23430 0.23621 Eigenvalues --- 0.23624 0.23895 0.23919 0.24585 0.24629 Eigenvalues --- 0.28887 0.29332 0.29545 0.29886 0.30405 Eigenvalues --- 0.30410 0.30822 0.31591 0.32133 0.32174 Eigenvalues --- 0.32427 0.32823 0.32891 0.33436 0.34041 Eigenvalues --- 0.34293 0.34926 0.35016 0.35418 0.35626 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36475 0.36493 0.36504 0.36505 0.36505 Eigenvalues --- 0.36530 0.36531 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36615 0.36645 Eigenvalues --- 0.37515 0.37726 0.37877 0.38024 0.38412 Eigenvalues --- 0.38545 0.38758 0.38759 0.38831 0.39066 Eigenvalues --- 0.39094 0.39145 0.39854 0.40832 0.41955 Eigenvalues --- 0.42010 0.42096 0.42248 0.45477 0.45660 Eigenvalues --- 0.46843 0.47048 0.47242 0.47740 0.48035 Eigenvalues --- 0.48087 0.48628 0.49004 0.51215 0.51251 Eigenvalues --- 0.51497 0.51534 0.52559 0.52822 0.55232 Eigenvalues --- 0.55234 0.56692 0.56813 0.57056 0.57561 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.56334509D-08. DIIS coeffs: 1.45664 -0.12710 -0.31863 0.00915 -0.02006 Iteration 1 RMS(Cart)= 0.00360709 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05382 0.00000 0.00003 -0.00002 0.00000 2.05382 R2 2.63983 0.00000 0.00003 -0.00001 0.00001 2.63984 R3 2.63974 0.00000 0.00003 -0.00002 0.00002 2.63975 R4 7.08195 0.00000 -0.01786 0.00122 -0.01662 7.06533 R5 7.16590 -0.00001 -0.01624 -0.00131 -0.01754 7.14837 R6 5.92836 0.00000 -0.01646 0.00101 -0.01545 5.91292 R7 6.02950 -0.00001 -0.01449 -0.00168 -0.01616 6.01334 R8 6.22289 -0.00001 -0.01785 -0.00033 -0.01821 6.20468 R9 5.92838 0.00000 -0.01646 0.00100 -0.01546 5.91292 R10 6.02889 -0.00002 -0.01448 -0.00204 -0.01651 6.01238 R11 2.74062 0.00000 -0.00001 0.00000 0.00000 2.74062 R12 2.66309 0.00001 0.00004 -0.00002 0.00002 2.66310 R13 6.21849 0.00000 -0.01758 0.00007 -0.01753 6.20096 R14 2.66314 0.00000 0.00003 -0.00003 0.00000 2.66314 R15 2.74066 -0.00001 0.00000 -0.00001 0.00000 2.74066 R16 6.22278 -0.00001 -0.01783 -0.00030 -0.01815 6.20463 R17 2.63879 0.00000 0.00001 -0.00002 -0.00001 2.63878 R18 2.66185 0.00001 0.00003 0.00000 0.00003 2.66189 R19 2.61505 -0.00001 -0.00001 -0.00001 -0.00002 2.61503 R20 2.05401 0.00001 -0.00001 0.00000 -0.00002 2.05399 R21 7.07064 0.00001 -0.01711 0.00122 -0.01587 7.05477 R22 5.91642 0.00001 -0.01562 0.00138 -0.01424 5.90218 R23 7.14413 -0.00001 -0.01600 -0.00148 -0.01746 7.12667 R24 6.00654 -0.00001 -0.01385 -0.00172 -0.01557 5.99097 R25 2.61492 0.00000 0.00000 0.00000 0.00000 2.61492 R26 2.05403 0.00000 0.00003 -0.00004 -0.00002 2.05401 R27 7.16578 -0.00001 -0.01621 -0.00129 -0.01748 7.14830 R28 7.07052 0.00001 -0.01707 0.00125 -0.01580 7.05472 R29 6.02864 -0.00002 -0.01443 -0.00198 -0.01641 6.01224 R30 5.91240 0.00001 -0.01489 0.00135 -0.01354 5.89886 R31 2.63861 0.00000 0.00001 0.00000 0.00001 2.63862 R32 2.66211 0.00000 0.00003 -0.00001 0.00002 2.66213 R33 2.05440 0.00001 0.00001 0.00000 0.00001 2.05441 R34 2.61387 -0.00001 -0.00001 -0.00001 -0.00002 2.61385 R35 2.05461 0.00000 0.00001 0.00000 0.00001 2.05462 R36 2.61369 -0.00001 0.00000 -0.00001 -0.00001 2.61368 R37 2.05461 0.00000 0.00001 0.00000 0.00001 2.05461 R38 2.73660 0.00000 -0.00002 0.00002 0.00000 2.73660 R39 2.70213 0.00000 -0.00002 0.00001 -0.00001 2.70212 R40 6.20052 0.00000 -0.01640 -0.00020 -0.01661 6.18390 R41 6.21824 0.00000 -0.01752 0.00012 -0.01742 6.20081 R42 6.02925 -0.00001 -0.01444 -0.00162 -0.01606 6.01319 R43 5.91607 0.00001 -0.01555 0.00145 -0.01409 5.90199 R44 2.73662 0.00000 0.00000 0.00002 0.00002 2.73663 R45 2.70236 0.00000 0.00002 0.00001 0.00002 2.70238 R46 6.18808 0.00000 -0.01706 -0.00032 -0.01741 6.17067 R47 5.91268 0.00001 -0.01496 0.00128 -0.01368 5.89900 R48 6.20069 0.00000 -0.01644 -0.00025 -0.01671 6.18398 R49 6.00425 -0.00001 -0.01359 -0.00195 -0.01553 5.98871 R50 2.70120 0.00000 0.00002 -0.00001 0.00001 2.70121 R51 2.57035 0.00001 -0.00001 0.00003 0.00002 2.57037 R52 2.05240 0.00000 0.00000 -0.00003 -0.00003 2.05237 R53 7.14414 -0.00001 -0.01600 -0.00147 -0.01745 7.12669 R54 6.00402 -0.00001 -0.01355 -0.00189 -0.01544 5.98859 R55 7.03238 0.00000 -0.01696 0.00039 -0.01656 7.01583 R56 5.86071 0.00000 -0.01466 0.00019 -0.01447 5.84624 R57 2.70086 0.00000 0.00002 0.00000 0.00001 2.70087 R58 2.56940 0.00000 0.00001 -0.00001 0.00000 2.56940 R59 2.05257 0.00001 -0.00011 0.00011 -0.00001 2.05256 R60 7.03209 0.00000 -0.01692 0.00044 -0.01646 7.01562 R61 5.87902 0.00001 -0.01497 0.00064 -0.01432 5.86470 R62 7.11319 -0.00002 -0.01837 -0.00180 -0.02017 7.09303 R63 2.56895 0.00000 0.00001 0.00000 0.00001 2.56895 R64 2.05291 0.00001 0.00001 0.00000 0.00001 2.05292 R65 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R66 2.05292 0.00001 0.00001 0.00000 0.00001 2.05294 R67 2.69561 0.00001 -0.00001 0.00004 0.00003 2.69564 R68 2.05118 0.00000 0.00001 0.00000 0.00001 2.05119 R69 2.69595 0.00001 -0.00001 0.00003 0.00002 2.69597 R70 2.05129 0.00000 0.00002 -0.00001 0.00001 2.05130 R71 6.15949 -0.00001 -0.01740 -0.00131 -0.01873 6.14077 R72 6.00641 -0.00001 -0.01384 -0.00168 -0.01552 5.99089 R73 6.18816 0.00000 -0.01708 -0.00033 -0.01743 6.17073 R74 5.87911 0.00001 -0.01499 0.00063 -0.01435 5.86476 R75 5.86049 0.00000 -0.01463 0.00022 -0.01441 5.84608 R76 6.15904 -0.00001 -0.01732 -0.00124 -0.01857 6.14047 R77 2.05106 0.00000 0.00001 -0.00001 0.00000 2.05106 R78 2.05103 0.00000 0.00001 -0.00001 0.00000 2.05103 R79 7.11374 -0.00002 -0.01847 -0.00190 -0.02037 7.09338 R80 2.05440 0.00001 0.00001 0.00000 0.00001 2.05441 R81 2.63879 0.00000 0.00001 -0.00002 -0.00001 2.63878 R82 2.63861 0.00000 0.00001 0.00000 0.00001 2.63862 R83 2.74062 0.00000 -0.00001 0.00000 -0.00001 2.74062 R84 2.66185 0.00001 0.00003 0.00000 0.00003 2.66188 R85 2.66211 0.00000 0.00003 -0.00001 0.00002 2.66213 R86 2.74066 -0.00001 0.00000 -0.00001 0.00000 2.74066 R87 2.63983 0.00000 0.00003 -0.00001 0.00001 2.63984 R88 2.66309 0.00001 0.00004 -0.00002 0.00002 2.66310 R89 2.61387 -0.00001 -0.00001 -0.00001 -0.00002 2.61385 R90 2.05461 0.00001 0.00001 0.00000 0.00001 2.05462 R91 2.61369 -0.00001 0.00000 -0.00001 -0.00001 2.61368 R92 2.05461 0.00000 0.00001 0.00000 0.00001 2.05461 R93 2.63974 0.00000 0.00003 -0.00002 0.00001 2.63975 R94 2.66314 0.00000 0.00003 -0.00003 0.00000 2.66314 R95 2.05382 0.00000 0.00003 -0.00002 0.00000 2.05382 R96 2.61506 -0.00001 -0.00001 -0.00001 -0.00002 2.61503 R97 2.05401 0.00001 -0.00001 0.00000 -0.00002 2.05399 R98 2.61492 0.00000 0.00000 0.00000 0.00000 2.61492 R99 2.05403 0.00000 0.00003 -0.00004 -0.00002 2.05401 R100 2.73660 0.00000 -0.00002 0.00002 0.00000 2.73660 R101 2.70120 0.00000 0.00002 -0.00001 0.00001 2.70121 R102 2.73662 0.00000 0.00000 0.00002 0.00002 2.73664 R103 2.70086 0.00000 0.00002 0.00000 0.00001 2.70087 R104 2.70213 0.00000 -0.00002 0.00001 -0.00001 2.70212 R105 2.56895 0.00000 0.00001 0.00000 0.00001 2.56895 R106 2.05291 0.00001 0.00001 0.00000 0.00001 2.05292 R107 2.70236 0.00000 0.00002 0.00001 0.00002 2.70238 R108 2.56893 0.00000 0.00000 0.00000 0.00000 2.56893 R109 2.05292 0.00001 0.00001 0.00000 0.00001 2.05294 R110 2.57035 0.00001 -0.00001 0.00003 0.00002 2.57037 R111 2.05240 0.00000 0.00000 -0.00002 -0.00003 2.05237 R112 2.56940 0.00000 0.00001 -0.00001 0.00000 2.56940 R113 2.05257 0.00001 -0.00011 0.00011 -0.00001 2.05256 R114 2.69561 0.00001 -0.00001 0.00004 0.00003 2.69564 R115 2.05106 0.00000 0.00001 -0.00001 0.00000 2.05106 R116 2.69595 0.00001 -0.00001 0.00003 0.00002 2.69597 R117 2.05103 0.00000 0.00001 -0.00001 0.00000 2.05103 R118 2.05117 0.00000 0.00001 0.00000 0.00001 2.05119 R119 2.05129 0.00000 0.00002 -0.00001 0.00001 2.05130 A1 2.07900 0.00000 0.00005 0.00001 0.00006 2.07906 A2 2.07857 0.00000 -0.00002 0.00003 0.00001 2.07858 A3 2.12559 -0.00001 -0.00003 -0.00004 -0.00007 2.12552 A4 2.07893 0.00000 0.00000 0.00003 0.00003 2.07896 A5 2.13040 0.00000 0.00000 -0.00004 -0.00005 2.13035 A6 2.07386 0.00000 0.00000 0.00001 0.00002 2.07387 A7 2.13039 0.00000 -0.00002 -0.00003 -0.00006 2.13032 A8 2.07894 0.00000 0.00003 0.00002 0.00006 2.07900 A9 2.07386 0.00000 -0.00001 0.00001 0.00000 2.07386 A10 2.07760 0.00000 0.00001 0.00000 0.00001 2.07762 A11 2.07194 0.00000 -0.00002 0.00001 0.00000 2.07193 A12 2.13364 0.00000 0.00000 -0.00001 -0.00001 2.13363 A13 2.12540 0.00000 0.00001 -0.00002 -0.00002 2.12538 A14 2.07299 0.00000 -0.00005 0.00003 -0.00001 2.07298 A15 2.08478 0.00000 0.00004 -0.00001 0.00003 2.08481 A16 2.12522 -0.00001 -0.00004 -0.00001 -0.00006 2.12516 A17 2.07379 0.00000 0.00004 -0.00002 0.00003 2.07382 A18 2.08416 0.00000 0.00000 0.00003 0.00003 2.08419 A19 2.07763 0.00000 -0.00002 0.00001 -0.00002 2.07762 A20 2.07196 0.00000 0.00002 0.00001 0.00003 2.07199 A21 2.13359 0.00000 0.00000 -0.00002 -0.00002 2.13357 A22 2.12767 0.00000 0.00001 -0.00002 -0.00002 2.12765 A23 2.07777 0.00000 -0.00001 0.00001 0.00000 2.07777 A24 2.07775 0.00000 0.00000 0.00001 0.00001 2.07776 A25 2.12740 0.00000 0.00001 -0.00002 -0.00001 2.12739 A26 2.07291 0.00000 -0.00002 0.00000 -0.00002 2.07289 A27 2.08287 0.00001 0.00001 0.00002 0.00003 2.08290 A28 2.12737 0.00000 -0.00001 -0.00001 -0.00002 2.12735 A29 2.07291 0.00000 -0.00003 -0.00001 -0.00004 2.07287 A30 2.08291 0.00001 0.00004 0.00002 0.00006 2.08297 A31 2.08438 0.00001 0.00007 0.00000 0.00007 2.08446 A32 2.13068 0.00000 -0.00006 -0.00001 -0.00008 2.13060 A33 2.06813 0.00000 0.00000 0.00001 0.00001 2.06813 A34 2.08410 0.00000 -0.00001 0.00002 0.00001 2.08411 A35 2.13093 -0.00001 0.00003 -0.00006 -0.00004 2.13088 A36 2.06816 0.00000 -0.00002 0.00004 0.00003 2.06819 A37 2.08357 0.00000 -0.00003 0.00000 -0.00003 2.08354 A38 2.13324 0.00000 0.00006 0.00000 0.00006 2.13330 A39 2.06637 0.00000 -0.00003 0.00000 -0.00003 2.06634 A40 2.11049 0.00000 0.00004 -0.00001 0.00003 2.11052 A41 2.06621 0.00000 0.00002 -0.00001 0.00001 2.06623 A42 2.10646 0.00000 -0.00006 0.00002 -0.00004 2.10643 A43 2.08367 0.00000 0.00001 0.00000 0.00001 2.08368 A44 2.13310 0.00000 -0.00001 0.00001 0.00001 2.13310 A45 2.06641 0.00000 0.00000 -0.00001 -0.00001 2.06640 A46 2.11036 0.00000 0.00001 -0.00004 -0.00004 2.11032 A47 2.06356 0.00000 0.00000 -0.00002 -0.00002 2.06354 A48 2.10923 0.00000 -0.00001 0.00007 0.00006 2.10929 A49 2.11246 0.00001 0.00004 0.00000 0.00004 2.11250 A50 2.06477 -0.00001 -0.00004 0.00000 -0.00003 2.06474 A51 2.10595 0.00000 0.00000 -0.00001 -0.00001 2.10594 A52 2.11207 0.00000 0.00002 -0.00002 0.00000 2.11207 A53 2.06499 -0.00001 -0.00005 0.00001 -0.00004 2.06496 A54 2.10612 0.00000 0.00002 0.00001 0.00004 2.10616 A55 2.10484 0.00000 0.00001 0.00001 0.00002 2.10486 A56 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 A57 2.08086 0.00000 -0.00001 0.00000 -0.00001 2.08085 A58 2.10475 0.00000 -0.00001 -0.00001 -0.00002 2.10473 A59 2.09484 0.00000 -0.00019 0.00000 -0.00019 2.09465 A60 2.08358 0.00001 0.00020 0.00001 0.00021 2.08380 A61 2.10452 0.00000 -0.00003 0.00002 0.00000 2.10452 A62 2.09715 0.00000 0.00003 -0.00002 0.00001 2.09716 A63 2.08152 0.00000 0.00000 0.00000 -0.00001 2.08151 A64 2.10416 0.00000 -0.00003 0.00001 -0.00002 2.10414 A65 2.09741 0.00000 0.00002 -0.00004 -0.00002 2.09739 A66 2.08162 0.00000 0.00001 0.00003 0.00004 2.08166 A67 2.07777 0.00000 -0.00001 0.00001 0.00000 2.07777 A68 2.07775 0.00000 0.00000 0.00001 0.00001 2.07776 A69 2.12767 0.00000 0.00001 -0.00002 -0.00002 2.12765 A70 2.07761 0.00000 0.00001 0.00000 0.00001 2.07762 A71 2.13364 0.00000 0.00001 -0.00001 -0.00001 2.13363 A72 2.07194 0.00000 -0.00002 0.00001 0.00000 2.07193 A73 2.13359 0.00000 0.00000 -0.00002 -0.00002 2.13357 A74 2.07763 0.00000 -0.00002 0.00001 -0.00001 2.07761 A75 2.07196 0.00000 0.00002 0.00001 0.00003 2.07199 A76 2.07893 0.00000 0.00000 0.00003 0.00004 2.07896 A77 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 A78 2.13040 0.00000 -0.00001 -0.00004 -0.00005 2.13035 A79 2.12740 0.00000 0.00001 -0.00002 -0.00001 2.12739 A80 2.07291 0.00000 -0.00002 0.00000 -0.00002 2.07289 A81 2.08287 0.00001 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0.00004 0.00010 -0.00900 D187 0.00013 0.00000 0.00008 0.00001 0.00008 0.00021 D188 3.13305 0.00000 -0.00002 -0.00003 -0.00005 3.13300 D189 -0.00085 0.00000 -0.00001 0.00005 0.00004 -0.00081 D190 3.14117 0.00000 0.00003 0.00001 0.00004 3.14121 D191 3.14109 0.00000 0.00000 0.00000 -0.00001 3.14108 D192 -0.00008 0.00000 0.00004 -0.00005 -0.00001 -0.00009 D193 0.00346 0.00000 0.00023 0.00012 0.00035 0.00381 D194 3.14071 0.00000 0.00046 -0.00004 0.00042 3.14113 D195 3.13922 0.00000 0.00003 0.00016 0.00020 3.13942 D196 -0.00670 0.00000 0.00026 -0.00001 0.00026 -0.00644 D197 -0.00149 0.00000 -0.00002 -0.00003 -0.00005 -0.00154 D198 -3.14130 0.00000 -0.00003 -0.00002 -0.00005 -3.14135 D199 -3.13418 0.00000 0.00008 0.00001 0.00008 -3.13410 D200 0.00919 0.00000 0.00007 0.00002 0.00009 0.00928 D201 0.00188 0.00000 -0.00001 0.00000 -0.00001 0.00187 D202 -3.14148 0.00000 -0.00001 -0.00001 -0.00001 -3.14149 D203 -3.14013 0.00000 -0.00005 0.00004 -0.00001 -3.14014 D204 -0.00031 0.00000 -0.00005 0.00004 -0.00001 -0.00032 D205 -0.00173 0.00000 -0.00006 -0.00008 -0.00014 -0.00186 D206 -3.13901 0.00000 -0.00029 0.00009 -0.00020 -3.13921 D207 3.13894 0.00000 -0.00010 -0.00002 -0.00012 3.13882 D208 0.00165 0.00000 -0.00033 0.00015 -0.00018 0.00147 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.010004 0.001800 NO RMS Displacement 0.003606 0.001200 NO Predicted change in Energy=-5.484553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966935 1.428252 -0.720999 2 1 0 -0.720151 0.450657 -1.126722 3 6 0 -2.303236 1.736209 -0.454705 4 6 0 0.061793 2.340111 -0.472900 5 6 0 -2.631927 3.039051 0.091057 6 6 0 -3.345166 0.819233 -0.698697 7 6 0 1.412099 2.034204 -0.735866 8 6 0 -0.266370 3.642674 0.073902 9 6 0 -1.602723 3.950143 0.337096 10 6 0 -3.982020 3.340458 0.356725 11 6 0 0.777968 4.554529 0.323751 12 6 0 2.426835 2.940442 -0.483227 13 1 0 1.658335 1.056722 -1.142473 14 6 0 -4.666678 1.129336 -0.429645 15 1 0 -3.097484 -0.158410 -1.104000 16 1 0 -1.848929 4.926734 0.746417 17 6 0 2.099678 4.240820 0.063685 18 1 0 0.532890 5.531200 0.733841 19 6 0 3.799361 2.635606 -0.743721 20 6 0 -4.995311 2.430817 0.113795 21 6 0 -5.728855 0.202891 -0.671499 22 1 0 -4.229559 4.317331 0.764865 23 6 0 3.165347 5.158944 0.317916 24 6 0 -6.367178 2.728682 0.382093 25 6 0 -7.019286 0.532898 -0.398419 26 6 0 4.778695 3.542463 -0.481793 27 1 0 4.042970 1.658872 -1.151385 28 1 0 -5.476650 -0.774943 -1.071492 29 6 0 -7.343432 1.815410 0.135359 30 6 0 4.456591 4.823929 0.056175 31 1 0 2.918119 6.134487 0.727030 32 1 0 -6.612266 3.705680 0.789036 33 1 0 -7.816239 -0.179518 -0.586862 34 1 0 5.815918 3.295655 -0.685687 35 1 0 -8.380933 2.056436 0.344005 36 1 0 5.254829 5.532063 0.254579 37 6 0 1.602691 -3.950137 -0.337122 38 1 0 1.848877 -4.926732 -0.746446 39 6 0 2.631911 -3.039057 -0.091108 40 6 0 0.266349 -3.642653 -0.073892 41 6 0 2.303251 -1.736202 0.454643 42 6 0 3.981996 -3.340494 -0.356788 43 6 0 -0.778008 -4.554494 -0.323720 44 6 0 -0.061783 -2.340088 0.472922 45 6 0 0.966960 -1.428230 0.720970 46 6 0 3.345201 -0.819243 0.698613 47 6 0 -1.412076 -2.034174 0.735943 48 6 0 -2.099708 -4.240766 -0.063628 49 1 0 -0.532952 -5.531166 -0.733821 50 6 0 4.995309 -2.430879 -0.113855 51 1 0 4.229510 -4.317373 -0.764927 52 1 0 0.720196 -0.450625 1.126684 53 6 0 -2.426831 -2.940391 0.483311 54 1 0 -1.658287 -1.056701 1.142582 55 6 0 -3.165401 -5.158861 -0.317865 56 6 0 4.666708 -1.129388 0.429581 57 6 0 6.367170 -2.728785 -0.382142 58 1 0 3.097541 0.158416 1.103895 59 6 0 -3.799349 -2.635525 0.743816 60 6 0 5.728914 -0.202984 0.671464 61 6 0 7.343450 -1.815547 -0.135387 62 6 0 -4.456636 -4.823816 -0.056120 63 1 0 -2.918199 -6.134404 -0.726994 64 1 0 6.612230 -3.705789 -0.789088 65 6 0 7.019339 -0.533033 0.398403 66 6 0 -4.778708 -3.542349 0.481867 67 1 0 -4.042934 -1.658791 1.151494 68 1 0 5.476739 0.774849 1.071477 69 1 0 8.380946 -2.056605 -0.344022 70 1 0 -5.254893 -5.531927 -0.254535 71 1 0 7.816312 0.179353 0.586874 72 1 0 -5.815925 -3.295509 0.685754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958857 0.0555833 0.0358181 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4556.4048121402 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14191835 A.U. after 8 cycles Convg = 0.3223D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012117 0.000006887 -0.000006322 2 1 0.000008106 0.000000336 0.000002993 3 6 -0.000000905 0.000004618 -0.000006538 4 6 0.000002558 0.000000800 -0.000008390 5 6 -0.000000245 -0.000000128 0.000006952 6 6 0.000017029 0.000005648 -0.000004556 7 6 0.000007163 0.000002560 -0.000011088 8 6 0.000001847 -0.000001920 0.000005610 9 6 0.000004043 -0.000000204 -0.000000907 10 6 0.000009070 0.000000391 0.000004903 11 6 -0.000002175 -0.000002378 -0.000000837 12 6 0.000001770 0.000000061 -0.000003175 13 1 0.000008699 0.000007091 -0.000002484 14 6 -0.000001792 0.000003680 -0.000000450 15 1 0.000008073 0.000004486 0.000004444 16 1 0.000003406 -0.000000590 -0.000001053 17 6 0.000003233 -0.000003729 -0.000003727 18 1 0.000004954 -0.000001147 -0.000003371 19 6 0.000007548 -0.000009255 -0.000008295 20 6 -0.000003675 0.000001911 0.000002772 21 6 0.000017368 0.000010570 -0.000005570 22 1 0.000002225 0.000002681 0.000001094 23 6 0.000001572 -0.000003533 -0.000000809 24 6 0.000009144 0.000002776 0.000008373 25 6 -0.000002535 0.000004691 0.000008581 26 6 0.000003177 -0.000006196 -0.000001007 27 1 0.000007366 -0.000004616 0.000000172 28 1 -0.000004156 0.000002657 0.000009899 29 6 -0.000003951 0.000003722 0.000003230 30 6 0.000002818 -0.000005429 -0.000002703 31 1 0.000004167 -0.000003377 -0.000005736 32 1 0.000002914 0.000003093 0.000003277 33 1 0.000003245 0.000004358 0.000004819 34 1 -0.000000459 -0.000006715 -0.000003477 35 1 0.000004678 0.000004304 0.000007154 36 1 0.000001097 -0.000005691 -0.000006323 37 6 -0.000004054 0.000000275 0.000000875 38 1 -0.000003372 0.000000543 0.000000988 39 6 0.000000190 0.000000055 -0.000006862 40 6 -0.000001979 0.000001946 -0.000005580 41 6 0.000000928 -0.000004950 0.000006868 42 6 -0.000009023 -0.000000247 -0.000004941 43 6 0.000002197 0.000002256 0.000000840 44 6 -0.000002522 -0.000000643 0.000008341 45 6 -0.000011815 -0.000007163 0.000006527 46 6 -0.000017121 -0.000006197 0.000004933 47 6 -0.000007097 -0.000001836 0.000010544 48 6 -0.000003299 0.000003828 0.000003696 49 1 -0.000004927 0.000001244 0.000003331 50 6 0.000003759 -0.000001971 -0.000002710 51 1 -0.000002235 -0.000002782 -0.000001158 52 1 -0.000007991 -0.000000888 -0.000002765 53 6 -0.000001776 0.000000228 0.000002989 54 1 -0.000008704 -0.000006069 0.000001951 55 6 -0.000001507 0.000003461 0.000000807 56 6 0.000001766 -0.000003658 0.000000517 57 6 -0.000009141 -0.000002764 -0.000008353 58 1 -0.000008078 -0.000005496 -0.000003975 59 6 -0.000007824 0.000009194 0.000008425 60 6 -0.000017445 -0.000010080 0.000004981 61 6 0.000003998 -0.000003675 -0.000003234 62 6 -0.000002839 0.000005410 0.000002756 63 1 -0.000004178 0.000003405 0.000005723 64 1 -0.000002938 -0.000003089 -0.000003314 65 6 0.000002532 -0.000004686 -0.000008554 66 6 -0.000003276 0.000005902 0.000001219 67 1 -0.000007532 0.000004700 -0.000000209 68 1 0.000004268 -0.000002062 -0.000010259 69 1 -0.000004689 -0.000004326 -0.000007153 70 1 -0.000001089 0.000005694 0.000006299 71 1 -0.000003268 -0.000004332 -0.000004805 72 1 0.000000585 0.000006358 0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017445 RMS 0.000005456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012665 RMS 0.000002698 Search for a local minimum. Step number 12 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= 8.46D-07 DEPred=-5.48D-07 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.03D-01 DXMaxT set to 8.56D-01 Eigenvalues --- 0.00029 0.00257 0.00524 0.00585 0.00707 Eigenvalues --- 0.00708 0.00754 0.00862 0.00917 0.00964 Eigenvalues --- 0.01007 0.01124 0.01137 0.01139 0.01245 Eigenvalues --- 0.01404 0.01466 0.01560 0.01590 0.01615 Eigenvalues --- 0.01656 0.01701 0.01748 0.01773 0.01779 Eigenvalues --- 0.01810 0.01847 0.01848 0.01857 0.01865 Eigenvalues --- 0.01880 0.01887 0.01895 0.01898 0.01907 Eigenvalues --- 0.01919 0.01926 0.01942 0.01949 0.01954 Eigenvalues --- 0.01962 0.01979 0.02012 0.02019 0.02029 Eigenvalues --- 0.02031 0.02043 0.02046 0.02079 0.02082 Eigenvalues --- 0.02098 0.02107 0.02156 0.02162 0.02184 Eigenvalues --- 0.02194 0.02219 0.02219 0.02239 0.02239 Eigenvalues --- 0.02245 0.02249 0.02261 0.02264 0.02329 Eigenvalues --- 0.02333 0.02366 0.02366 0.02444 0.02453 Eigenvalues --- 0.02559 0.02562 0.06859 0.07203 0.08485 Eigenvalues --- 0.08814 0.09599 0.09642 0.10891 0.10951 Eigenvalues --- 0.11339 0.12355 0.12556 0.13388 0.14285 Eigenvalues --- 0.14332 0.14814 0.14829 0.15190 0.15598 Eigenvalues --- 0.15819 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.17281 0.17414 0.18977 0.18998 Eigenvalues --- 0.19127 0.19488 0.19900 0.20405 0.21191 Eigenvalues --- 0.21926 0.21930 0.22009 0.22176 0.22649 Eigenvalues --- 0.22826 0.22837 0.23415 0.23431 0.23620 Eigenvalues --- 0.23624 0.23895 0.23919 0.24584 0.24629 Eigenvalues --- 0.28887 0.29341 0.29558 0.29893 0.30406 Eigenvalues --- 0.30424 0.30820 0.31604 0.32135 0.32179 Eigenvalues --- 0.32432 0.32838 0.32890 0.33440 0.34043 Eigenvalues --- 0.34289 0.34923 0.35018 0.35418 0.35627 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36475 0.36494 0.36504 0.36505 0.36505 Eigenvalues --- 0.36530 0.36531 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36614 0.36643 Eigenvalues --- 0.37515 0.37726 0.37878 0.38024 0.38411 Eigenvalues --- 0.38545 0.38757 0.38758 0.38831 0.39061 Eigenvalues --- 0.39090 0.39146 0.39854 0.40836 0.41936 Eigenvalues --- 0.42009 0.42095 0.42247 0.45473 0.45655 Eigenvalues --- 0.46843 0.47048 0.47240 0.47736 0.48028 Eigenvalues --- 0.48082 0.48627 0.49003 0.51202 0.51251 Eigenvalues --- 0.51496 0.51533 0.52561 0.52821 0.55232 Eigenvalues --- 0.55234 0.56692 0.56810 0.57056 0.57561 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.83067735D-08. DIIS coeffs: 2.46933 -1.49255 -0.16305 0.13544 0.05084 Iteration 1 RMS(Cart)= 0.00228372 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05382 0.00000 0.00005 -0.00002 0.00003 2.05385 R2 2.63984 0.00000 -0.00002 0.00002 0.00000 2.63984 R3 2.63975 0.00000 -0.00002 0.00003 0.00000 2.63976 R4 7.06533 0.00001 0.00558 0.00127 0.00685 7.07218 R5 7.14837 0.00000 0.00008 -0.00144 -0.00136 7.14700 R6 5.91292 0.00001 0.00494 0.00156 0.00650 5.91942 R7 6.01334 -0.00001 -0.00085 -0.00165 -0.00250 6.01084 R8 6.20468 0.00000 0.00228 -0.00005 0.00223 6.20691 R9 5.91292 0.00001 0.00492 0.00156 0.00648 5.91940 R10 6.01238 -0.00001 -0.00164 -0.00168 -0.00332 6.00906 R11 2.74062 0.00000 -0.00001 -0.00001 -0.00002 2.74060 R12 2.66310 0.00000 -0.00001 0.00001 0.00000 2.66310 R13 6.20096 0.00000 0.00336 -0.00016 0.00320 6.20416 R14 2.66314 0.00000 -0.00003 0.00002 -0.00001 2.66314 R15 2.74066 0.00000 -0.00002 0.00000 -0.00002 2.74064 R16 6.20463 0.00000 0.00236 -0.00004 0.00232 6.20695 R17 2.63878 0.00000 -0.00003 0.00003 0.00001 2.63879 R18 2.66189 0.00000 0.00003 0.00000 0.00004 2.66192 R19 2.61503 0.00000 -0.00006 0.00003 -0.00003 2.61500 R20 2.05399 0.00000 0.00003 -0.00002 0.00000 2.05399 R21 7.05477 0.00001 0.00605 0.00094 0.00700 7.06177 R22 5.90218 0.00001 0.00625 0.00120 0.00745 5.90963 R23 7.12667 -0.00001 -0.00034 -0.00170 -0.00204 7.12463 R24 5.99097 -0.00001 -0.00070 -0.00221 -0.00290 5.98806 R25 2.61492 0.00000 -0.00003 0.00002 -0.00002 2.61491 R26 2.05401 0.00000 0.00001 -0.00001 0.00001 2.05402 R27 7.14830 0.00000 0.00015 -0.00143 -0.00128 7.14702 R28 7.05472 0.00001 0.00614 0.00095 0.00709 7.06181 R29 6.01224 -0.00001 -0.00149 -0.00166 -0.00315 6.00909 R30 5.89886 0.00001 0.00649 0.00097 0.00746 5.90632 R31 2.63862 0.00000 0.00000 0.00002 0.00003 2.63865 R32 2.66213 0.00000 0.00001 0.00001 0.00002 2.66215 R33 2.05441 0.00000 0.00000 0.00000 0.00000 2.05442 R34 2.61385 0.00000 -0.00004 0.00003 -0.00001 2.61385 R35 2.05462 0.00000 0.00000 0.00000 0.00000 2.05463 R36 2.61368 0.00000 -0.00002 0.00003 0.00000 2.61368 R37 2.05461 0.00000 0.00000 0.00001 0.00000 2.05462 R38 2.73660 0.00000 0.00000 -0.00001 -0.00001 2.73659 R39 2.70212 0.00000 0.00000 -0.00001 -0.00001 2.70211 R40 6.18390 0.00000 0.00327 -0.00056 0.00270 6.18661 R41 6.20081 0.00000 0.00350 -0.00014 0.00336 6.20418 R42 6.01319 -0.00001 -0.00071 -0.00163 -0.00234 6.01085 R43 5.90199 0.00001 0.00644 0.00123 0.00767 5.90966 R44 2.73663 0.00000 0.00003 -0.00004 -0.00001 2.73662 R45 2.70238 0.00000 0.00002 0.00000 0.00002 2.70241 R46 6.17067 0.00000 0.00292 -0.00068 0.00224 6.17291 R47 5.89900 0.00001 0.00631 0.00094 0.00726 5.90626 R48 6.18398 0.00000 0.00314 -0.00058 0.00256 6.18654 R49 5.98871 -0.00001 -0.00135 -0.00216 -0.00351 5.98520 R50 2.70121 0.00000 0.00001 -0.00001 0.00000 2.70121 R51 2.57037 0.00000 0.00000 -0.00001 0.00000 2.57037 R52 2.05237 0.00000 -0.00001 0.00001 0.00000 2.05238 R53 7.12669 0.00000 -0.00033 -0.00169 -0.00202 7.12467 R54 5.98859 -0.00001 -0.00121 -0.00213 -0.00333 5.98525 R55 7.01583 0.00001 0.00439 0.00068 0.00508 7.02090 R56 5.84624 0.00000 0.00395 0.00043 0.00438 5.85062 R57 2.70087 0.00000 0.00002 0.00000 0.00002 2.70089 R58 2.56940 0.00000 -0.00002 0.00000 -0.00001 2.56938 R59 2.05256 0.00000 0.00009 -0.00006 0.00002 2.05258 R60 7.01562 0.00001 0.00451 0.00071 0.00523 7.02085 R61 5.86470 0.00001 0.00519 0.00066 0.00585 5.87055 R62 7.09303 0.00000 -0.00228 -0.00120 -0.00348 7.08954 R63 2.56895 0.00000 0.00000 0.00001 0.00001 2.56897 R64 2.05292 0.00000 0.00000 0.00000 0.00001 2.05293 R65 2.56893 0.00000 -0.00002 0.00001 -0.00001 2.56892 R66 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R67 2.69564 0.00000 0.00006 -0.00005 0.00001 2.69565 R68 2.05119 0.00000 0.00000 0.00001 0.00001 2.05119 R69 2.69597 0.00000 0.00002 -0.00004 -0.00001 2.69596 R70 2.05130 0.00000 0.00000 0.00001 0.00000 2.05131 R71 6.14077 0.00000 -0.00011 -0.00083 -0.00094 6.13982 R72 5.99089 -0.00001 -0.00062 -0.00219 -0.00281 5.98808 R73 6.17073 0.00000 0.00290 -0.00069 0.00221 6.17294 R74 5.86476 0.00001 0.00516 0.00066 0.00582 5.87058 R75 5.84608 0.00000 0.00403 0.00045 0.00447 5.85056 R76 6.14047 0.00000 0.00008 -0.00079 -0.00072 6.13975 R77 2.05106 0.00000 -0.00001 0.00001 0.00000 2.05106 R78 2.05103 0.00000 -0.00001 0.00001 0.00000 2.05103 R79 7.09338 0.00000 -0.00253 -0.00125 -0.00378 7.08959 R80 2.05441 0.00000 0.00000 0.00000 0.00000 2.05442 R81 2.63878 0.00000 -0.00003 0.00003 0.00001 2.63879 R82 2.63862 0.00000 0.00000 0.00002 0.00003 2.63865 R83 2.74062 0.00000 -0.00001 -0.00001 -0.00002 2.74060 R84 2.66188 0.00000 0.00004 0.00000 0.00004 2.66192 R85 2.66213 0.00000 0.00001 0.00001 0.00002 2.66215 R86 2.74066 0.00000 -0.00001 0.00000 -0.00002 2.74064 R87 2.63984 0.00000 -0.00002 0.00002 0.00000 2.63984 R88 2.66310 0.00000 -0.00002 0.00001 0.00000 2.66310 R89 2.61385 0.00000 -0.00004 0.00003 -0.00001 2.61385 R90 2.05462 0.00000 0.00000 0.00000 0.00000 2.05463 R91 2.61368 0.00000 -0.00002 0.00003 0.00000 2.61368 R92 2.05461 0.00000 0.00000 0.00000 0.00000 2.05462 R93 2.63975 0.00000 -0.00002 0.00003 0.00000 2.63976 R94 2.66314 0.00000 -0.00003 0.00002 0.00000 2.66314 R95 2.05382 0.00000 0.00004 -0.00002 0.00003 2.05385 R96 2.61503 0.00000 -0.00006 0.00003 -0.00003 2.61500 R97 2.05399 0.00000 0.00002 -0.00002 0.00000 2.05399 R98 2.61492 0.00000 -0.00003 0.00002 -0.00001 2.61491 R99 2.05401 0.00000 0.00002 -0.00001 0.00001 2.05402 R100 2.73660 0.00000 0.00000 -0.00001 -0.00001 2.73659 R101 2.70121 0.00000 0.00001 -0.00001 0.00000 2.70121 R102 2.73664 0.00000 0.00003 -0.00004 -0.00001 2.73662 R103 2.70087 0.00000 0.00002 0.00000 0.00002 2.70089 R104 2.70212 0.00000 0.00000 -0.00001 -0.00001 2.70211 R105 2.56895 0.00000 0.00000 0.00001 0.00001 2.56897 R106 2.05292 0.00000 0.00000 0.00000 0.00001 2.05293 R107 2.70238 0.00000 0.00002 0.00000 0.00002 2.70241 R108 2.56893 0.00000 -0.00002 0.00001 -0.00001 2.56892 R109 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R110 2.57037 0.00000 0.00000 -0.00001 0.00000 2.57037 R111 2.05237 0.00000 -0.00001 0.00001 0.00000 2.05238 R112 2.56940 0.00000 -0.00002 0.00000 -0.00001 2.56938 R113 2.05256 0.00000 0.00009 -0.00006 0.00002 2.05258 R114 2.69564 0.00000 0.00006 -0.00005 0.00001 2.69565 R115 2.05106 0.00000 -0.00001 0.00001 0.00000 2.05106 R116 2.69597 0.00000 0.00002 -0.00004 -0.00001 2.69596 R117 2.05103 0.00000 -0.00001 0.00001 0.00000 2.05103 R118 2.05119 0.00000 0.00000 0.00001 0.00001 2.05119 R119 2.05130 0.00000 0.00000 0.00001 0.00000 2.05131 A1 2.07906 0.00000 0.00004 -0.00002 0.00001 2.07908 A2 2.07858 0.00000 0.00001 -0.00001 0.00000 2.07859 A3 2.12552 0.00000 -0.00005 0.00003 -0.00002 2.12550 A4 2.07896 0.00000 0.00003 -0.00001 0.00002 2.07898 A5 2.13035 0.00000 -0.00003 0.00002 -0.00001 2.13034 A6 2.07387 0.00000 0.00001 -0.00001 -0.00001 2.07386 A7 2.13032 0.00000 -0.00004 0.00003 -0.00001 2.13031 A8 2.07900 0.00000 0.00005 -0.00003 0.00002 2.07902 A9 2.07386 0.00000 -0.00002 0.00000 -0.00001 2.07385 A10 2.07762 0.00000 0.00001 -0.00001 -0.00001 2.07761 A11 2.07193 0.00000 -0.00001 -0.00001 -0.00002 2.07191 A12 2.13363 0.00000 0.00000 0.00002 0.00003 2.13366 A13 2.12538 0.00000 0.00001 0.00003 0.00004 2.12541 A14 2.07298 0.00000 0.00002 -0.00003 -0.00001 2.07298 A15 2.08481 0.00000 -0.00003 0.00000 -0.00003 2.08478 A16 2.12516 0.00000 -0.00002 0.00003 0.00001 2.12518 A17 2.07382 0.00000 0.00001 -0.00002 -0.00001 2.07380 A18 2.08419 0.00000 0.00001 -0.00001 0.00000 2.08419 A19 2.07762 0.00000 -0.00002 0.00000 -0.00002 2.07760 A20 2.07199 0.00000 0.00003 -0.00003 0.00000 2.07200 A21 2.13357 0.00000 -0.00001 0.00002 0.00002 2.13359 A22 2.12765 0.00000 -0.00001 0.00001 0.00000 2.12766 A23 2.07777 0.00000 -0.00001 0.00000 0.00000 2.07777 A24 2.07776 0.00000 0.00002 -0.00002 0.00000 2.07776 A25 2.12739 0.00000 -0.00001 0.00002 0.00002 2.12741 A26 2.07289 0.00000 -0.00002 -0.00001 -0.00003 2.07287 A27 2.08290 0.00000 0.00002 -0.00001 0.00001 2.08291 A28 2.12735 0.00000 -0.00001 0.00002 0.00000 2.12735 A29 2.07287 0.00000 -0.00005 0.00001 -0.00004 2.07283 A30 2.08297 0.00000 0.00006 -0.00003 0.00003 2.08300 A31 2.08446 0.00000 0.00005 -0.00004 0.00001 2.08447 A32 2.13060 0.00000 -0.00005 0.00003 -0.00002 2.13058 A33 2.06813 0.00000 -0.00001 0.00001 0.00001 2.06814 A34 2.08411 0.00000 0.00000 -0.00001 -0.00001 2.08410 A35 2.13088 0.00000 -0.00005 0.00003 -0.00002 2.13087 A36 2.06819 0.00000 0.00005 -0.00002 0.00003 2.06822 A37 2.08354 0.00000 -0.00004 0.00002 -0.00002 2.08352 A38 2.13330 0.00000 0.00007 -0.00002 0.00006 2.13336 A39 2.06634 0.00000 -0.00004 0.00000 -0.00004 2.06630 A40 2.11052 0.00000 0.00005 -0.00001 0.00004 2.11056 A41 2.06623 0.00000 0.00002 -0.00001 0.00000 2.06623 A42 2.10643 0.00000 -0.00007 0.00003 -0.00004 2.10638 A43 2.08368 0.00000 0.00000 -0.00001 -0.00001 2.08367 A44 2.13310 0.00000 0.00002 0.00002 0.00004 2.13315 A45 2.06640 0.00000 -0.00003 -0.00001 -0.00004 2.06636 A46 2.11032 0.00000 -0.00004 0.00004 -0.00001 2.11032 A47 2.06354 0.00000 -0.00004 -0.00003 -0.00006 2.06348 A48 2.10929 0.00000 0.00008 -0.00001 0.00007 2.10936 A49 2.11250 0.00000 0.00005 -0.00002 0.00003 2.11254 A50 2.06474 0.00000 -0.00002 0.00001 -0.00001 2.06473 A51 2.10594 0.00000 -0.00003 0.00001 -0.00002 2.10592 A52 2.11207 0.00000 0.00000 0.00001 0.00001 2.11209 A53 2.06496 0.00000 -0.00003 0.00001 -0.00002 2.06494 A54 2.10616 0.00000 0.00003 -0.00002 0.00000 2.10616 A55 2.10486 0.00000 0.00001 -0.00003 -0.00002 2.10485 A56 2.09747 0.00000 -0.00002 0.00005 0.00003 2.09750 A57 2.08085 0.00000 0.00001 -0.00002 -0.00001 2.08083 A58 2.10473 0.00000 -0.00004 0.00000 -0.00004 2.10469 A59 2.09465 0.00000 -0.00015 0.00008 -0.00007 2.09457 A60 2.08380 0.00000 0.00019 -0.00008 0.00011 2.08391 A61 2.10452 0.00000 0.00001 0.00000 0.00002 2.10453 A62 2.09716 0.00000 -0.00001 0.00002 0.00001 2.09717 A63 2.08151 0.00000 0.00000 -0.00002 -0.00003 2.08148 A64 2.10414 0.00000 -0.00002 0.00001 0.00000 2.10414 A65 2.09739 0.00000 -0.00006 0.00002 -0.00003 2.09735 A66 2.08166 0.00000 0.00007 -0.00004 0.00004 2.08169 A67 2.07777 0.00000 0.00000 0.00000 0.00000 2.07777 A68 2.07776 0.00000 0.00002 -0.00002 0.00000 2.07776 A69 2.12765 0.00000 -0.00001 0.00001 0.00000 2.12766 A70 2.07762 0.00000 0.00001 -0.00001 -0.00001 2.07761 A71 2.13363 0.00000 0.00000 0.00002 0.00003 2.13366 A72 2.07193 0.00000 -0.00001 -0.00001 -0.00002 2.07191 A73 2.13357 0.00000 -0.00001 0.00002 0.00002 2.13359 A74 2.07761 0.00000 -0.00002 0.00000 -0.00002 2.07760 A75 2.07199 0.00000 0.00003 -0.00003 0.00000 2.07200 A76 2.07896 0.00000 0.00003 -0.00001 0.00002 2.07898 A77 2.07387 0.00000 0.00001 -0.00001 -0.00001 2.07386 A78 2.13035 0.00000 -0.00003 0.00002 -0.00001 2.13034 A79 2.12739 0.00000 -0.00001 0.00003 0.00002 2.12741 A80 2.07289 0.00000 -0.00001 -0.00001 -0.00003 2.07287 A81 2.08290 0.00000 0.00002 -0.00001 0.00001 2.08291 A82 2.12735 0.00000 -0.00001 0.00002 0.00000 2.12735 A83 2.07287 0.00000 -0.00005 0.00001 -0.00004 2.07283 A84 2.08297 0.00000 0.00006 -0.00003 0.00003 2.08300 A85 2.07900 0.00000 0.00005 -0.00003 0.00002 2.07902 A86 2.07386 0.00000 -0.00001 0.00000 -0.00001 2.07385 A87 2.13032 0.00000 -0.00004 0.00003 -0.00001 2.13031 A88 2.12552 0.00000 -0.00005 0.00003 -0.00002 2.12550 A89 2.07906 0.00000 0.00004 -0.00002 0.00001 2.07908 A90 2.07859 0.00000 0.00001 -0.00001 0.00000 2.07859 A91 2.12537 0.00000 0.00001 0.00003 0.00004 2.12541 A92 2.07298 0.00000 0.00002 -0.00003 -0.00001 2.07298 A93 2.08481 0.00000 -0.00003 0.00000 -0.00003 2.08478 A94 2.12517 0.00000 -0.00002 0.00003 0.00001 2.12518 A95 2.07382 0.00000 0.00001 -0.00002 -0.00001 2.07380 A96 2.08418 0.00000 0.00001 -0.00001 0.00000 2.08419 A97 2.08354 0.00000 -0.00003 0.00002 -0.00002 2.08352 A98 2.13331 0.00000 0.00007 -0.00002 0.00006 2.13336 A99 2.06634 0.00000 -0.00004 0.00000 -0.00004 2.06630 A100 2.08368 0.00000 0.00000 -0.00001 -0.00001 2.08367 A101 2.13310 0.00000 0.00003 0.00002 0.00005 2.13315 A102 2.06640 0.00000 -0.00003 -0.00001 -0.00004 2.06636 A103 2.08446 0.00000 0.00005 -0.00004 0.00001 2.08447 A104 2.13059 0.00000 -0.00004 0.00003 -0.00002 2.13058 A105 2.06813 0.00000 -0.00001 0.00001 0.00000 2.06814 A106 2.11250 0.00000 0.00005 -0.00002 0.00003 2.11254 A107 2.06474 0.00000 -0.00003 0.00001 -0.00001 2.06473 A108 2.10594 0.00000 -0.00003 0.00001 -0.00002 2.10592 A109 2.08411 0.00000 0.00000 -0.00001 -0.00002 2.08410 A110 2.13088 0.00000 -0.00005 0.00003 -0.00002 2.13087 A111 2.06819 0.00000 0.00005 -0.00002 0.00004 2.06822 A112 2.11207 0.00000 0.00000 0.00001 0.00001 2.11209 A113 2.06496 0.00000 -0.00003 0.00001 -0.00002 2.06494 A114 2.10616 0.00000 0.00003 -0.00002 0.00000 2.10616 A115 2.11052 0.00000 0.00005 -0.00001 0.00004 2.11056 A116 2.06623 0.00000 0.00001 -0.00001 0.00000 2.06623 A117 2.10642 0.00000 -0.00007 0.00003 -0.00004 2.10639 A118 2.11033 0.00000 -0.00005 0.00004 -0.00001 2.11032 A119 2.06354 0.00000 -0.00004 -0.00003 -0.00006 2.06348 A120 2.10928 0.00000 0.00008 -0.00001 0.00007 2.10936 A121 2.10452 0.00000 0.00001 0.00001 0.00002 2.10453 A122 2.09716 0.00000 -0.00001 0.00002 0.00001 2.09717 A123 2.08151 0.00000 -0.00001 -0.00002 -0.00003 2.08148 A124 2.10414 0.00000 -0.00002 0.00001 0.00000 2.10414 A125 2.09739 0.00000 -0.00006 0.00002 -0.00003 2.09735 A126 2.08166 0.00000 0.00007 -0.00004 0.00004 2.08169 A127 2.10486 0.00000 0.00001 -0.00003 -0.00002 2.10485 A128 2.09747 0.00000 -0.00002 0.00005 0.00003 2.09750 A129 2.08085 0.00000 0.00001 -0.00002 -0.00002 2.08083 A130 2.10473 0.00000 -0.00004 0.00000 -0.00004 2.10469 A131 2.09464 0.00000 -0.00015 0.00008 -0.00007 2.09457 A132 2.08380 0.00000 0.00019 -0.00008 0.00011 2.08391 D1 3.13788 0.00000 -0.00041 0.00015 -0.00026 3.13762 D2 -0.00275 0.00000 -0.00029 0.00014 -0.00016 -0.00291 D3 0.00268 0.00000 -0.00023 0.00015 -0.00008 0.00260 D4 -3.13795 0.00000 -0.00011 0.00014 0.00003 -3.13793 D5 0.00326 0.00000 0.00038 -0.00005 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-3.14131 D79 -3.13942 0.00000 -0.00033 0.00014 -0.00018 -3.13960 D80 0.00645 0.00000 -0.00027 0.00006 -0.00021 0.00624 D81 -3.14023 0.00000 0.00015 0.00000 0.00015 -3.14007 D82 0.00165 0.00000 0.00009 0.00002 0.00011 0.00176 D83 0.00052 0.00000 0.00011 0.00000 0.00011 0.00063 D84 -3.14079 0.00000 0.00004 0.00003 0.00007 -3.14072 D85 0.00155 0.00000 0.00001 -0.00001 0.00001 0.00155 D86 3.14136 0.00000 0.00004 0.00001 0.00005 3.14140 D87 3.13409 0.00000 -0.00008 0.00000 -0.00008 3.13401 D88 -0.00929 0.00000 -0.00005 0.00001 -0.00003 -0.00932 D89 0.00086 0.00000 0.00016 0.00004 0.00019 0.00105 D90 3.14153 0.00000 0.00018 -0.00005 0.00014 -3.14152 D91 -3.14097 0.00000 0.00014 0.00000 0.00015 -3.14083 D92 -0.00030 0.00000 0.00017 -0.00008 0.00009 -0.00021 D93 0.00081 0.00000 -0.00003 0.00005 0.00001 0.00082 D94 -3.14121 0.00000 -0.00003 -0.00001 -0.00004 -3.14125 D95 -3.14107 0.00000 0.00004 0.00002 0.00006 -3.14102 D96 0.00009 0.00000 0.00004 -0.00004 0.00000 0.00010 D97 -0.00188 0.00000 -0.00003 -0.00004 -0.00008 -0.00195 D98 3.14014 0.00000 -0.00004 0.00001 -0.00002 3.14011 D99 3.14148 0.00000 -0.00006 -0.00006 -0.00012 3.14136 D100 0.00031 0.00000 -0.00007 0.00000 -0.00007 0.00024 D101 0.00185 0.00000 0.00007 -0.00011 -0.00005 0.00181 D102 -3.13882 0.00000 0.00004 -0.00003 0.00001 -3.13882 D103 3.13920 0.00000 0.00001 -0.00003 -0.00002 3.13917 D104 -0.00148 0.00000 -0.00002 0.00005 0.00003 -0.00145 D105 3.14134 0.00000 -0.00011 -0.00001 -0.00012 3.14122 D106 0.00143 0.00000 -0.00002 -0.00001 -0.00003 0.00141 D107 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D108 -3.13899 0.00000 0.00009 0.00000 0.00010 -3.13890 D109 -0.00283 0.00000 -0.00004 -0.00003 -0.00007 -0.00290 D110 3.14094 0.00000 0.00008 -0.00003 0.00004 3.14099 D111 3.13760 0.00000 -0.00015 -0.00004 -0.00019 3.13741 D112 -0.00182 0.00000 -0.00004 -0.00004 -0.00008 -0.00189 D113 0.00132 0.00000 -0.00009 0.00010 0.00001 0.00133 D114 -3.13936 0.00000 0.00004 0.00009 0.00013 -3.13923 D115 3.14129 0.00000 -0.00018 0.00009 -0.00009 3.14120 D116 0.00061 0.00000 -0.00005 0.00008 0.00003 0.00064 D117 3.13825 0.00000 -0.00023 -0.00007 -0.00030 3.13795 D118 -0.00283 0.00000 -0.00014 -0.00009 -0.00023 -0.00306 D119 -0.00166 0.00000 -0.00014 -0.00006 -0.00020 -0.00186 D120 3.14044 0.00000 -0.00005 -0.00009 -0.00013 3.14031 D121 -3.13840 0.00000 0.00011 -0.00001 0.00010 -3.13830 D122 0.00198 0.00000 0.00007 -0.00004 0.00003 0.00201 D123 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 D124 3.14140 0.00000 -0.00004 -0.00004 -0.00008 3.14132 D125 0.00049 0.00000 0.00016 -0.00001 0.00015 0.00064 D126 3.14078 0.00000 0.00009 0.00004 0.00013 3.14091 D127 -3.13900 0.00000 0.00028 -0.00001 0.00026 -3.13874 D128 0.00129 0.00000 0.00020 0.00004 0.00024 0.00153 D129 -0.00267 0.00000 0.00022 -0.00015 0.00007 -0.00260 D130 -3.13787 0.00000 0.00041 -0.00015 0.00026 -3.13762 D131 3.13798 0.00000 0.00009 -0.00014 -0.00005 3.13793 D132 0.00278 0.00000 0.00027 -0.00014 0.00013 0.00291 D133 0.00180 0.00000 0.00021 0.00001 0.00022 0.00201 D134 3.13735 0.00000 0.00017 0.00002 0.00019 3.13754 D135 -3.13886 0.00000 0.00034 -0.00001 0.00034 -3.13852 D136 -0.00330 0.00000 0.00031 0.00000 0.00031 -0.00299 D137 0.00037 0.00000 0.00016 -0.00004 0.00012 0.00049 D138 -3.14037 0.00000 0.00021 -0.00004 0.00016 -3.14021 D139 3.14145 0.00000 0.00007 -0.00002 0.00005 3.14150 D140 0.00071 0.00000 0.00012 -0.00002 0.00010 0.00080 D141 -0.00183 0.00000 -0.00019 -0.00002 -0.00021 -0.00204 D142 3.13840 0.00000 -0.00031 0.00003 -0.00028 3.13812 D143 3.14098 0.00000 -0.00015 0.00001 -0.00014 3.14084 D144 -0.00197 0.00000 -0.00027 0.00005 -0.00022 -0.00219 D145 0.00177 0.00000 -0.00026 0.00011 -0.00015 0.00162 D146 3.13697 0.00000 -0.00045 0.00011 -0.00034 3.13664 D147 -3.13848 0.00000 -0.00018 0.00006 -0.00013 -3.13861 D148 -0.00328 0.00000 -0.00037 0.00006 -0.00031 -0.00359 D149 -0.00284 0.00000 -0.00021 -0.00004 -0.00024 -0.00309 D150 -3.13799 0.00000 -0.00008 -0.00013 -0.00020 -3.13820 D151 3.13741 0.00000 -0.00028 0.00001 -0.00027 3.13714 D152 0.00226 0.00000 -0.00015 -0.00008 -0.00023 0.00203 D153 -0.00311 0.00000 -0.00018 -0.00011 -0.00030 -0.00341 D154 3.13889 0.00000 -0.00038 -0.00003 -0.00041 3.13848 D155 -3.13863 0.00000 -0.00015 -0.00012 -0.00027 -3.13889 D156 0.00338 0.00000 -0.00034 -0.00004 -0.00038 0.00299 D157 0.00206 0.00000 0.00001 0.00001 0.00002 0.00208 D158 -3.13821 0.00000 0.00023 -0.00004 0.00019 -3.13802 D159 3.13717 0.00000 -0.00012 0.00010 -0.00002 3.13716 D160 -0.00309 0.00000 0.00010 0.00005 0.00015 -0.00294 D161 0.00030 0.00000 0.00019 0.00002 0.00021 0.00051 D162 3.14061 0.00000 -0.00002 0.00007 0.00005 3.14066 D163 -3.13998 0.00000 0.00030 -0.00002 0.00028 -3.13971 D164 0.00033 0.00000 0.00009 0.00002 0.00012 0.00045 D165 -3.13868 0.00000 0.00024 -0.00008 0.00017 -3.13852 D166 0.00267 0.00000 0.00024 -0.00011 0.00013 0.00280 D167 0.00156 0.00000 0.00013 -0.00003 0.00009 0.00166 D168 -3.14027 0.00000 0.00012 -0.00007 0.00006 -3.14021 D169 0.00202 0.00000 0.00000 0.00013 0.00013 0.00215 D170 -3.13996 0.00000 0.00019 0.00005 0.00024 -3.13972 D171 -3.14039 0.00000 -0.00005 0.00013 0.00009 -3.14030 D172 0.00081 0.00000 0.00014 0.00005 0.00020 0.00101 D173 3.14024 0.00000 -0.00017 0.00000 -0.00017 3.14007 D174 -0.00164 0.00000 -0.00010 -0.00003 -0.00012 -0.00176 D175 -0.00051 0.00000 -0.00012 0.00000 -0.00013 -0.00063 D176 3.14080 0.00000 -0.00005 -0.00003 -0.00008 3.14072 D177 3.13726 0.00000 -0.00051 0.00010 -0.00041 3.13685 D178 0.00152 0.00000 -0.00055 0.00012 -0.00043 0.00109 D179 -0.00301 0.00000 -0.00030 0.00005 -0.00025 -0.00326 D180 -3.13876 0.00000 -0.00034 0.00007 -0.00027 -3.13903 D181 -0.00087 0.00000 -0.00015 -0.00003 -0.00018 -0.00105 D182 -3.14154 0.00000 -0.00017 0.00005 -0.00013 3.14152 D183 3.14097 0.00000 -0.00015 0.00000 -0.00015 3.14083 D184 0.00030 0.00000 -0.00017 0.00008 -0.00009 0.00021 D185 3.14140 0.00000 0.00012 -0.00014 -0.00002 3.14138 D186 -0.00900 0.00000 0.00002 -0.00014 -0.00011 -0.00911 D187 0.00021 0.00000 -0.00008 -0.00006 -0.00013 0.00008 D188 3.13300 0.00000 -0.00018 -0.00005 -0.00023 3.13277 D189 -0.00081 0.00000 0.00003 -0.00004 -0.00002 -0.00082 D190 3.14121 0.00000 0.00003 0.00001 0.00004 3.14125 D191 3.14108 0.00000 -0.00005 -0.00002 -0.00007 3.14102 D192 -0.00009 0.00000 -0.00004 0.00004 -0.00001 -0.00010 D193 0.00381 0.00000 0.00029 -0.00012 0.00016 0.00397 D194 3.14113 0.00000 0.00022 -0.00004 0.00018 3.14131 D195 3.13942 0.00000 0.00032 -0.00014 0.00018 3.13961 D196 -0.00644 0.00000 0.00026 -0.00006 0.00020 -0.00624 D197 -0.00154 0.00000 -0.00002 0.00001 -0.00001 -0.00155 D198 -3.14135 0.00000 -0.00005 -0.00001 -0.00005 -3.14141 D199 -3.13410 0.00000 0.00009 0.00001 0.00009 -3.13401 D200 0.00928 0.00000 0.00006 -0.00001 0.00004 0.00932 D201 0.00187 0.00000 0.00004 0.00004 0.00009 0.00195 D202 -3.14149 0.00000 0.00007 0.00006 0.00013 -3.14136 D203 -3.14014 0.00000 0.00004 -0.00001 0.00003 -3.14011 D204 -0.00032 0.00000 0.00007 0.00000 0.00007 -0.00024 D205 -0.00186 0.00000 -0.00006 0.00011 0.00006 -0.00181 D206 -3.13921 0.00000 0.00000 0.00004 0.00004 -3.13917 D207 3.13882 0.00000 -0.00003 0.00003 0.00000 3.13882 D208 0.00147 0.00000 0.00003 -0.00005 -0.00002 0.00145 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006129 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-2.126977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972316 1.426942 -0.721025 2 1 0 -0.724239 0.449480 -1.126320 3 6 0 -2.309012 1.733254 -0.454817 4 6 0 0.055221 2.340213 -0.473172 5 6 0 -2.639389 3.035773 0.090666 6 6 0 -3.349752 0.814854 -0.698527 7 6 0 1.405902 2.036045 -0.736210 8 6 0 -0.274588 3.642416 0.073471 9 6 0 -1.611354 3.948226 0.336569 10 6 0 -3.989894 3.335447 0.356310 11 6 0 0.768621 4.555560 0.323397 12 6 0 2.419503 2.943515 -0.483485 13 1 0 1.653354 1.058903 -1.142908 14 6 0 -4.671628 1.123155 -0.429270 15 1 0 -3.100823 -0.162495 -1.103774 16 1 0 -1.858814 4.924538 0.745807 17 6 0 2.090750 4.243435 0.063543 18 1 0 0.522272 5.531934 0.733441 19 6 0 3.792416 2.640303 -0.743801 20 6 0 -5.001971 2.424349 0.113805 21 6 0 -5.732515 0.195041 -0.670457 22 1 0 -4.238706 4.312130 0.764135 23 6 0 3.155359 5.162675 0.318172 24 6 0 -6.374227 2.720351 0.382226 25 6 0 -7.023352 0.523292 -0.397212 26 6 0 4.770722 3.548114 -0.481346 27 1 0 4.037198 1.663993 -1.151782 28 1 0 -5.478898 -0.782622 -1.070005 29 6 0 -7.349214 1.805581 0.136064 30 6 0 4.447061 4.829095 0.056827 31 1 0 2.906953 6.137909 0.727320 32 1 0 -6.620630 3.697160 0.788837 33 1 0 -7.819332 -0.190366 -0.585089 34 1 0 5.808247 3.302354 -0.684978 35 1 0 -8.387022 2.045187 0.344830 36 1 0 5.244445 5.538069 0.255675 37 6 0 1.611349 -3.948221 -0.336584 38 1 0 1.858804 -4.924530 -0.745830 39 6 0 2.639387 -3.035774 -0.090673 40 6 0 0.274584 -3.642408 -0.073482 41 6 0 2.309015 -1.733259 0.454823 42 6 0 3.989891 -3.335450 -0.356319 43 6 0 -0.768628 -4.555547 -0.323413 44 6 0 -0.055220 -2.340208 0.473171 45 6 0 0.972321 -1.426944 0.721033 46 6 0 3.349759 -0.814866 0.698542 47 6 0 -1.405901 -2.036037 0.736212 48 6 0 -2.090755 -4.243421 -0.063553 49 1 0 -0.522282 -5.531918 -0.733466 50 6 0 5.001972 -2.424358 -0.113808 51 1 0 4.238699 -4.312130 -0.764154 52 1 0 0.724248 -0.449484 1.126338 53 6 0 -2.419504 -2.943505 0.483485 54 1 0 -1.653350 -1.058897 1.142916 55 6 0 -3.155366 -5.162658 -0.318184 56 6 0 4.671634 -1.123168 0.429280 57 6 0 6.374226 -2.720363 -0.382233 58 1 0 3.100835 0.162480 1.103800 59 6 0 -3.792416 -2.640294 0.743811 60 6 0 5.732524 -0.195060 0.670473 61 6 0 7.349216 -1.805598 -0.136063 62 6 0 -4.447067 -4.829080 -0.056830 63 1 0 -2.906962 -6.137890 -0.727340 64 1 0 6.620625 -3.697169 -0.788852 65 6 0 7.023359 -0.523312 0.397223 66 6 0 -4.770724 -3.548103 0.481355 67 1 0 -4.037195 -1.663987 1.151801 68 1 0 5.478911 0.782601 1.070029 69 1 0 8.387024 -2.045205 -0.344833 70 1 0 -5.244452 -5.538052 -0.255678 71 1 0 7.819342 0.190342 0.585104 72 1 0 -5.808247 -3.302344 0.684995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0958946 0.0555526 0.0358062 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4556.0069803925 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14192259 A.U. after 7 cycles Convg = 0.9440D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010261 0.000005866 -0.000003827 2 1 0.000006215 0.000010945 -0.000005108 3 6 0.000000194 0.000002546 -0.000000104 4 6 -0.000001327 0.000003212 -0.000001406 5 6 0.000006938 0.000001010 0.000001595 6 6 0.000009583 -0.000002383 0.000008273 7 6 0.000009541 -0.000002184 -0.000002655 8 6 0.000006683 -0.000001253 -0.000001433 9 6 -0.000000109 -0.000001528 -0.000002168 10 6 -0.000003858 0.000001522 0.000000580 11 6 0.000005843 -0.000000004 -0.000003838 12 6 -0.000001354 -0.000006295 -0.000000696 13 1 0.000005323 0.000000450 -0.000003631 14 6 0.000002739 0.000000201 0.000000988 15 1 0.000003957 -0.000005584 0.000007242 16 1 0.000002736 0.000000563 0.000000538 17 6 0.000003692 -0.000004703 0.000002512 18 1 0.000001072 -0.000003200 -0.000001837 19 6 0.000003580 -0.000006812 0.000001668 20 6 0.000005627 0.000001445 0.000006521 21 6 0.000003801 0.000010484 -0.000003059 22 1 0.000003750 0.000000989 0.000002148 23 6 0.000001181 -0.000000630 -0.000010940 24 6 -0.000000448 0.000003421 0.000001145 25 6 0.000000143 0.000004788 0.000010212 26 6 0.000008570 -0.000008129 0.000005595 27 1 0.000007900 -0.000014576 0.000000882 28 1 -0.000000969 0.000005774 0.000005391 29 6 0.000000494 0.000003435 0.000003697 30 6 0.000003219 -0.000003644 -0.000009851 31 1 0.000003420 -0.000006608 -0.000003312 32 1 0.000004473 0.000002815 0.000004729 33 1 0.000000190 0.000004769 0.000004870 34 1 -0.000004183 -0.000000138 -0.000013298 35 1 0.000002618 0.000004719 0.000005823 36 1 0.000000861 -0.000004251 -0.000003595 37 6 0.000000162 0.000001552 0.000002172 38 1 -0.000002741 -0.000000583 -0.000000484 39 6 -0.000007004 -0.000001005 -0.000001615 40 6 -0.000006707 0.000001238 0.000001381 41 6 -0.000000171 -0.000002491 -0.000000066 42 6 0.000003813 -0.000001517 -0.000000607 43 6 -0.000005836 0.000000041 0.000003870 44 6 0.000001400 -0.000003251 0.000001370 45 6 -0.000010349 -0.000005843 0.000003831 46 6 -0.000009405 0.000002443 -0.000008429 47 6 -0.000009670 0.000002079 0.000002772 48 6 -0.000003624 0.000004679 -0.000002549 49 1 -0.000001078 0.000003174 0.000001877 50 6 -0.000005611 -0.000001444 -0.000006502 51 1 -0.000003736 -0.000000997 -0.000002106 52 1 -0.000006212 -0.000010902 0.000005112 53 6 0.000001280 0.000006246 0.000000776 54 1 -0.000005307 -0.000000585 0.000003777 55 6 -0.000001233 0.000000653 0.000010937 56 6 -0.000002841 -0.000000202 -0.000000898 57 6 0.000000403 -0.000003402 -0.000001176 58 1 -0.000003908 0.000005686 -0.000007319 59 6 -0.000003577 0.000006810 -0.000001596 60 6 -0.000003807 -0.000010464 0.000003042 61 6 -0.000000460 -0.000003446 -0.000003684 62 6 -0.000003158 0.000003643 0.000009810 63 1 -0.000003408 0.000006590 0.000003332 64 1 -0.000004474 -0.000002822 -0.000004709 65 6 -0.000000141 -0.000004785 -0.000010207 66 6 -0.000008561 0.000008120 -0.000005648 67 1 -0.000007869 0.000014608 -0.000000936 68 1 0.000000983 -0.000005785 -0.000005367 69 1 -0.000002620 -0.000004718 -0.000005822 70 1 -0.000000875 0.000004263 0.000003606 71 1 -0.000000188 -0.000004771 -0.000004873 72 1 0.000004174 0.000000155 0.000013273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014608 RMS 0.000005020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012075 RMS 0.000002240 Search for a local minimum. Step number 13 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -4.24D-06 DEPred=-2.13D-07 R= 1.99D+01 SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.4395D+00 8.4210D-02 Trust test= 1.99D+01 RLast= 2.81D-02 DXMaxT set to 8.56D-01 Eigenvalues --- 0.00029 0.00063 0.00313 0.00585 0.00707 Eigenvalues --- 0.00707 0.00754 0.00863 0.00933 0.00964 Eigenvalues --- 0.01066 0.01124 0.01139 0.01140 0.01239 Eigenvalues --- 0.01405 0.01466 0.01560 0.01590 0.01616 Eigenvalues --- 0.01657 0.01701 0.01748 0.01776 0.01780 Eigenvalues --- 0.01810 0.01847 0.01848 0.01857 0.01864 Eigenvalues --- 0.01880 0.01887 0.01895 0.01898 0.01908 Eigenvalues --- 0.01920 0.01926 0.01942 0.01949 0.01954 Eigenvalues --- 0.01961 0.01979 0.02012 0.02019 0.02029 Eigenvalues --- 0.02031 0.02042 0.02046 0.02079 0.02082 Eigenvalues --- 0.02098 0.02108 0.02156 0.02163 0.02185 Eigenvalues --- 0.02194 0.02219 0.02219 0.02239 0.02240 Eigenvalues --- 0.02246 0.02249 0.02263 0.02264 0.02329 Eigenvalues --- 0.02333 0.02366 0.02366 0.02451 0.02453 Eigenvalues --- 0.02560 0.02562 0.06860 0.07203 0.08484 Eigenvalues --- 0.08817 0.09600 0.09642 0.10909 0.10959 Eigenvalues --- 0.11342 0.12335 0.12545 0.13384 0.14282 Eigenvalues --- 0.14332 0.14814 0.14825 0.15161 0.15597 Eigenvalues --- 0.15813 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16029 0.17269 0.17407 0.18974 0.18998 Eigenvalues --- 0.19122 0.19488 0.19895 0.20411 0.21190 Eigenvalues --- 0.21926 0.21928 0.22009 0.22188 0.22648 Eigenvalues --- 0.22826 0.22856 0.23415 0.23430 0.23623 Eigenvalues --- 0.23624 0.23895 0.23919 0.24585 0.24629 Eigenvalues --- 0.28885 0.29337 0.29549 0.29885 0.30401 Eigenvalues --- 0.30425 0.30831 0.31598 0.32133 0.32173 Eigenvalues --- 0.32426 0.32837 0.32891 0.33438 0.34043 Eigenvalues --- 0.34296 0.34921 0.35015 0.35417 0.35625 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36475 0.36494 0.36504 0.36505 0.36505 Eigenvalues --- 0.36529 0.36531 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36615 0.36644 Eigenvalues --- 0.37514 0.37728 0.37882 0.38024 0.38419 Eigenvalues --- 0.38545 0.38758 0.38760 0.38831 0.39038 Eigenvalues --- 0.39088 0.39148 0.39855 0.40870 0.41953 Eigenvalues --- 0.42010 0.42096 0.42247 0.45481 0.45655 Eigenvalues --- 0.46843 0.47049 0.47252 0.47736 0.48032 Eigenvalues --- 0.48077 0.48625 0.49008 0.51206 0.51256 Eigenvalues --- 0.51498 0.51528 0.52567 0.52822 0.55232 Eigenvalues --- 0.55234 0.56693 0.56815 0.57056 0.57555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.81833490D-08. DIIS coeffs: 3.03736 -2.01233 -0.35370 0.15246 0.17621 Iteration 1 RMS(Cart)= 0.00485320 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05385 0.00000 0.00004 -0.00002 0.00003 2.05388 R2 2.63984 0.00000 0.00000 -0.00002 -0.00002 2.63982 R3 2.63976 0.00000 0.00001 -0.00002 -0.00001 2.63975 R4 7.07218 0.00001 0.01235 0.00082 0.01316 7.08533 R5 7.14700 0.00000 -0.00346 -0.00171 -0.00517 7.14184 R6 5.91942 0.00001 0.01088 0.00203 0.01290 5.93232 R7 6.01084 -0.00001 -0.00649 -0.00146 -0.00796 6.00288 R8 6.20691 0.00000 0.00318 0.00015 0.00334 6.21026 R9 5.91940 0.00001 0.01084 0.00203 0.01288 5.93228 R10 6.00906 -0.00001 -0.00803 -0.00097 -0.00900 6.00006 R11 2.74060 0.00000 -0.00007 0.00004 -0.00003 2.74057 R12 2.66310 0.00000 0.00002 -0.00002 0.00000 2.66310 R13 6.20416 0.00000 0.00488 -0.00074 0.00415 6.20831 R14 2.66314 0.00000 0.00001 -0.00002 -0.00001 2.66313 R15 2.74064 0.00000 -0.00007 0.00004 -0.00003 2.74061 R16 6.20695 0.00000 0.00334 0.00013 0.00348 6.21043 R17 2.63879 0.00000 0.00002 -0.00001 0.00001 2.63880 R18 2.66192 0.00000 0.00009 -0.00006 0.00003 2.66196 R19 2.61500 0.00000 -0.00006 0.00002 -0.00004 2.61497 R20 2.05399 0.00000 0.00001 0.00000 0.00002 2.05400 R21 7.06177 0.00001 0.01229 0.00022 0.01250 7.07426 R22 5.90963 0.00001 0.01233 0.00081 0.01314 5.92277 R23 7.12463 -0.00001 -0.00481 -0.00217 -0.00699 7.11764 R24 5.98806 -0.00001 -0.00762 -0.00231 -0.00994 5.97813 R25 2.61491 0.00000 -0.00003 0.00002 -0.00002 2.61489 R26 2.05402 0.00000 0.00000 0.00000 0.00001 2.05403 R27 7.14702 0.00000 -0.00330 -0.00173 -0.00504 7.14199 R28 7.06181 0.00001 0.01245 0.00019 0.01263 7.07444 R29 6.00909 -0.00001 -0.00772 -0.00100 -0.00873 6.00036 R30 5.90632 0.00000 0.01202 0.00066 0.01268 5.91900 R31 2.63865 0.00000 0.00005 -0.00003 0.00002 2.63867 R32 2.66215 0.00000 0.00006 -0.00003 0.00003 2.66218 R33 2.05442 0.00000 0.00002 -0.00001 0.00001 2.05443 R34 2.61385 0.00000 -0.00003 0.00002 -0.00001 2.61384 R35 2.05463 0.00000 0.00002 -0.00001 0.00001 2.05464 R36 2.61368 0.00000 -0.00001 0.00001 0.00000 2.61369 R37 2.05462 0.00000 0.00002 -0.00001 0.00001 2.05463 R38 2.73659 0.00000 -0.00001 0.00001 0.00000 2.73659 R39 2.70211 0.00000 0.00001 -0.00001 0.00001 2.70211 R40 6.18661 0.00000 0.00348 -0.00106 0.00244 6.18905 R41 6.20418 0.00000 0.00517 -0.00078 0.00441 6.20858 R42 6.01085 -0.00001 -0.00621 -0.00149 -0.00770 6.00315 R43 5.90966 0.00001 0.01273 0.00076 0.01349 5.92315 R44 2.73662 0.00000 -0.00002 0.00002 -0.00001 2.73662 R45 2.70241 0.00000 0.00006 -0.00004 0.00002 2.70243 R46 6.17291 0.00000 0.00267 -0.00123 0.00146 6.17437 R47 5.90626 0.00000 0.01166 0.00071 0.01237 5.91862 R48 6.18654 0.00000 0.00322 -0.00102 0.00221 6.18875 R49 5.98520 -0.00001 -0.00865 -0.00210 -0.01076 5.97444 R50 2.70121 0.00000 0.00001 0.00000 0.00001 2.70122 R51 2.57037 0.00000 0.00000 0.00000 0.00000 2.57036 R52 2.05238 0.00000 0.00001 0.00000 0.00001 2.05239 R53 7.12467 -0.00001 -0.00478 -0.00218 -0.00696 7.11770 R54 5.98525 -0.00001 -0.00833 -0.00213 -0.01047 5.97478 R55 7.02090 0.00000 0.00851 0.00048 0.00898 7.02988 R56 5.85062 0.00000 0.00604 0.00122 0.00726 5.85787 R57 2.70089 0.00000 0.00005 -0.00003 0.00002 2.70091 R58 2.56938 0.00000 -0.00005 0.00002 -0.00003 2.56935 R59 2.05258 0.00000 0.00010 -0.00005 0.00006 2.05264 R60 7.02085 0.00000 0.00879 0.00046 0.00924 7.03009 R61 5.87055 0.00000 0.00885 0.00072 0.00957 5.88011 R62 7.08954 0.00000 -0.00660 -0.00108 -0.00768 7.08187 R63 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R64 2.05293 0.00000 0.00003 -0.00002 0.00001 2.05295 R65 2.56892 0.00000 -0.00003 0.00002 -0.00002 2.56890 R66 2.05294 0.00000 0.00002 -0.00001 0.00001 2.05295 R67 2.69565 0.00000 0.00005 0.00000 0.00004 2.69569 R68 2.05119 0.00000 0.00003 -0.00002 0.00001 2.05120 R69 2.69596 0.00000 0.00002 0.00000 0.00002 2.69597 R70 2.05131 0.00000 0.00002 -0.00001 0.00001 2.05132 R71 6.13982 0.00000 -0.00292 -0.00013 -0.00304 6.13678 R72 5.98808 -0.00001 -0.00744 -0.00233 -0.00977 5.97831 R73 6.17294 0.00000 0.00262 -0.00122 0.00141 6.17434 R74 5.87058 0.00000 0.00879 0.00073 0.00951 5.88009 R75 5.85056 0.00000 0.00621 0.00121 0.00742 5.85797 R76 6.13975 0.00000 -0.00252 -0.00016 -0.00267 6.13709 R77 2.05106 0.00000 0.00002 -0.00001 0.00001 2.05107 R78 2.05103 0.00000 0.00002 -0.00001 0.00001 2.05104 R79 7.08959 0.00000 -0.00714 -0.00103 -0.00817 7.08142 R80 2.05442 0.00000 0.00002 -0.00001 0.00001 2.05443 R81 2.63879 0.00000 0.00002 -0.00001 0.00001 2.63880 R82 2.63865 0.00000 0.00005 -0.00003 0.00002 2.63867 R83 2.74060 0.00000 -0.00007 0.00004 -0.00003 2.74056 R84 2.66192 0.00000 0.00009 -0.00006 0.00003 2.66196 R85 2.66215 0.00000 0.00006 -0.00003 0.00002 2.66218 R86 2.74064 0.00000 -0.00007 0.00004 -0.00003 2.74061 R87 2.63984 0.00000 0.00000 -0.00002 -0.00002 2.63982 R88 2.66310 0.00000 0.00001 -0.00002 -0.00001 2.66309 R89 2.61385 0.00000 -0.00003 0.00002 -0.00001 2.61384 R90 2.05463 0.00000 0.00002 -0.00001 0.00001 2.05464 R91 2.61368 0.00000 -0.00001 0.00001 0.00000 2.61369 R92 2.05462 0.00000 0.00002 -0.00001 0.00001 2.05463 R93 2.63976 0.00000 0.00001 -0.00002 -0.00001 2.63975 R94 2.66314 0.00000 0.00002 -0.00002 -0.00001 2.66313 R95 2.05385 0.00000 0.00004 -0.00002 0.00003 2.05388 R96 2.61500 0.00000 -0.00006 0.00002 -0.00004 2.61496 R97 2.05399 0.00000 0.00001 0.00000 0.00001 2.05400 R98 2.61491 0.00000 -0.00003 0.00002 -0.00002 2.61489 R99 2.05402 0.00000 0.00001 0.00000 0.00001 2.05403 R100 2.73659 0.00000 -0.00001 0.00001 0.00000 2.73659 R101 2.70121 0.00000 0.00001 0.00000 0.00001 2.70122 R102 2.73662 0.00000 -0.00002 0.00002 -0.00001 2.73662 R103 2.70089 0.00000 0.00005 -0.00003 0.00002 2.70091 R104 2.70211 0.00000 0.00001 0.00000 0.00001 2.70211 R105 2.56897 0.00000 0.00000 0.00001 0.00001 2.56897 R106 2.05293 0.00000 0.00003 -0.00002 0.00001 2.05295 R107 2.70241 0.00000 0.00006 -0.00004 0.00002 2.70243 R108 2.56892 0.00000 -0.00003 0.00002 -0.00002 2.56890 R109 2.05294 0.00000 0.00002 -0.00001 0.00001 2.05295 R110 2.57037 0.00000 0.00000 0.00000 0.00000 2.57036 R111 2.05238 0.00000 0.00001 0.00000 0.00001 2.05239 R112 2.56938 0.00000 -0.00005 0.00002 -0.00003 2.56935 R113 2.05258 0.00000 0.00010 -0.00005 0.00006 2.05264 R114 2.69565 0.00000 0.00005 0.00000 0.00005 2.69569 R115 2.05106 0.00000 0.00002 -0.00001 0.00001 2.05107 R116 2.69596 0.00000 0.00002 0.00000 0.00002 2.69597 R117 2.05103 0.00000 0.00002 -0.00001 0.00001 2.05104 R118 2.05119 0.00000 0.00003 -0.00002 0.00001 2.05120 R119 2.05131 0.00000 0.00002 -0.00001 0.00001 2.05132 A1 2.07908 0.00000 0.00002 0.00000 0.00002 2.07910 A2 2.07859 0.00000 0.00004 -0.00002 0.00002 2.07861 A3 2.12550 0.00000 -0.00007 0.00002 -0.00004 2.12546 A4 2.07898 0.00000 0.00006 -0.00002 0.00004 2.07902 A5 2.13034 0.00000 -0.00005 0.00000 -0.00004 2.13030 A6 2.07386 0.00000 -0.00001 0.00002 0.00001 2.07387 A7 2.13031 0.00000 -0.00005 0.00001 -0.00004 2.13028 A8 2.07902 0.00000 0.00005 -0.00002 0.00003 2.07905 A9 2.07385 0.00000 0.00000 0.00001 0.00001 2.07386 A10 2.07761 0.00000 -0.00001 0.00000 -0.00001 2.07761 A11 2.07191 0.00000 -0.00002 0.00001 -0.00002 2.07190 A12 2.13366 0.00000 0.00003 -0.00001 0.00002 2.13368 A13 2.12541 0.00000 0.00003 -0.00002 0.00001 2.12542 A14 2.07298 0.00000 -0.00002 -0.00001 -0.00003 2.07295 A15 2.08478 0.00000 -0.00002 0.00003 0.00002 2.08480 A16 2.12518 0.00000 0.00001 0.00000 0.00002 2.12519 A17 2.07380 0.00000 -0.00008 0.00004 -0.00004 2.07376 A18 2.08419 0.00000 0.00007 -0.00004 0.00002 2.08421 A19 2.07760 0.00000 -0.00001 0.00001 0.00000 2.07760 A20 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07198 A21 2.13359 0.00000 0.00001 0.00000 0.00001 2.13360 A22 2.12766 0.00000 -0.00002 0.00000 -0.00002 2.12763 A23 2.07777 0.00000 0.00001 0.00001 0.00002 2.07778 A24 2.07776 0.00000 0.00001 -0.00001 0.00000 2.07777 A25 2.12741 0.00000 0.00001 -0.00001 0.00000 2.12741 A26 2.07287 0.00000 -0.00008 0.00005 -0.00003 2.07284 A27 2.08291 0.00000 0.00006 -0.00003 0.00003 2.08294 A28 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A29 2.07283 0.00000 -0.00010 0.00007 -0.00003 2.07280 A30 2.08300 0.00000 0.00010 -0.00007 0.00003 2.08303 A31 2.08447 0.00000 0.00001 -0.00002 -0.00001 2.08446 A32 2.13058 0.00000 -0.00003 0.00001 -0.00001 2.13057 A33 2.06814 0.00000 0.00002 0.00001 0.00002 2.06816 A34 2.08410 0.00000 0.00000 0.00000 0.00000 2.08409 A35 2.13087 0.00000 -0.00008 0.00002 -0.00006 2.13081 A36 2.06822 0.00000 0.00008 -0.00002 0.00006 2.06828 A37 2.08352 0.00000 -0.00002 0.00002 0.00000 2.08352 A38 2.13336 0.00000 0.00008 -0.00005 0.00003 2.13339 A39 2.06630 0.00000 -0.00006 0.00003 -0.00003 2.06627 A40 2.11056 0.00000 0.00004 -0.00003 0.00001 2.11057 A41 2.06623 0.00000 -0.00006 0.00003 -0.00003 2.06620 A42 2.10638 0.00000 0.00002 0.00000 0.00001 2.10640 A43 2.08367 0.00000 -0.00001 0.00001 0.00000 2.08367 A44 2.13315 0.00000 0.00009 -0.00005 0.00004 2.13319 A45 2.06636 0.00000 -0.00008 0.00004 -0.00004 2.06632 A46 2.11032 0.00000 -0.00003 0.00000 -0.00002 2.11029 A47 2.06348 0.00000 -0.00020 0.00006 -0.00013 2.06334 A48 2.10936 0.00000 0.00022 -0.00006 0.00016 2.10952 A49 2.11254 0.00000 0.00005 -0.00004 0.00001 2.11255 A50 2.06473 0.00000 -0.00006 0.00005 -0.00001 2.06472 A51 2.10592 0.00000 0.00001 -0.00001 0.00000 2.10592 A52 2.11209 0.00000 0.00001 -0.00002 -0.00001 2.11208 A53 2.06494 0.00000 -0.00006 0.00005 -0.00001 2.06493 A54 2.10616 0.00000 0.00005 -0.00003 0.00001 2.10618 A55 2.10485 0.00000 -0.00004 0.00001 -0.00002 2.10482 A56 2.09750 0.00000 0.00012 -0.00004 0.00007 2.09758 A57 2.08083 0.00000 -0.00008 0.00003 -0.00005 2.08079 A58 2.10469 0.00000 -0.00006 0.00003 -0.00003 2.10466 A59 2.09457 0.00000 -0.00002 0.00003 0.00002 2.09459 A60 2.08391 -0.00001 0.00008 -0.00006 0.00001 2.08393 A61 2.10453 0.00000 0.00005 -0.00001 0.00004 2.10457 A62 2.09717 0.00000 0.00005 -0.00004 0.00002 2.09718 A63 2.08148 0.00000 -0.00010 0.00005 -0.00005 2.08143 A64 2.10414 0.00000 0.00001 0.00001 0.00002 2.10416 A65 2.09735 0.00000 -0.00002 0.00001 -0.00001 2.09734 A66 2.08169 0.00000 0.00002 -0.00002 0.00000 2.08169 A67 2.07777 0.00000 0.00001 0.00001 0.00002 2.07778 A68 2.07776 0.00000 0.00001 -0.00001 0.00000 2.07776 A69 2.12766 0.00000 -0.00002 0.00000 -0.00002 2.12763 A70 2.07761 0.00000 -0.00001 0.00000 -0.00001 2.07760 A71 2.13366 0.00000 0.00004 -0.00001 0.00003 2.13369 A72 2.07191 0.00000 -0.00003 0.00001 -0.00002 2.07190 A73 2.13359 0.00000 0.00001 0.00000 0.00001 2.13360 A74 2.07760 0.00000 -0.00001 0.00001 0.00000 2.07760 A75 2.07200 0.00000 0.00000 -0.00001 -0.00002 2.07198 A76 2.07898 0.00000 0.00006 -0.00002 0.00004 2.07902 A77 2.07386 0.00000 -0.00001 0.00002 0.00001 2.07387 A78 2.13034 0.00000 -0.00005 0.00000 -0.00005 2.13029 A79 2.12741 0.00000 0.00001 -0.00001 0.00000 2.12741 A80 2.07287 0.00000 -0.00008 0.00005 -0.00003 2.07284 A81 2.08291 0.00000 0.00006 -0.00003 0.00003 2.08294 A82 2.12735 0.00000 0.00000 0.00000 0.00000 2.12735 A83 2.07283 0.00000 -0.00010 0.00007 -0.00003 2.07280 A84 2.08300 0.00000 0.00010 -0.00007 0.00003 2.08303 A85 2.07902 0.00000 0.00005 -0.00002 0.00002 2.07904 A86 2.07385 0.00000 0.00000 0.00001 0.00001 2.07386 A87 2.13031 0.00000 -0.00005 0.00001 -0.00004 2.13028 A88 2.12550 0.00000 -0.00006 0.00002 -0.00004 2.12546 A89 2.07908 0.00000 0.00002 0.00000 0.00002 2.07909 A90 2.07859 0.00000 0.00004 -0.00002 0.00002 2.07861 A91 2.12541 0.00000 0.00003 -0.00002 0.00001 2.12543 A92 2.07298 0.00000 -0.00002 -0.00001 -0.00003 2.07295 A93 2.08478 0.00000 -0.00002 0.00003 0.00001 2.08479 A94 2.12518 0.00000 0.00001 0.00000 0.00001 2.12519 A95 2.07380 0.00000 -0.00008 0.00004 -0.00004 2.07377 A96 2.08419 0.00000 0.00007 -0.00004 0.00003 2.08421 A97 2.08352 0.00000 -0.00002 0.00002 0.00000 2.08352 A98 2.13336 0.00000 0.00008 -0.00005 0.00003 2.13339 A99 2.06630 0.00000 -0.00006 0.00003 -0.00003 2.06627 A100 2.08367 0.00000 -0.00001 0.00001 0.00000 2.08367 A101 2.13315 0.00000 0.00010 -0.00005 0.00005 2.13319 A102 2.06636 0.00000 -0.00008 0.00004 -0.00005 2.06632 A103 2.08447 0.00000 0.00001 -0.00002 -0.00001 2.08446 A104 2.13058 0.00000 -0.00003 0.00001 -0.00001 2.13057 A105 2.06814 0.00000 0.00002 0.00001 0.00002 2.06816 A106 2.11254 0.00000 0.00005 -0.00004 0.00001 2.11255 A107 2.06473 0.00000 -0.00006 0.00005 -0.00001 2.06471 A108 2.10592 0.00000 0.00001 -0.00001 0.00000 2.10592 A109 2.08410 0.00000 0.00000 0.00000 -0.00001 2.08409 A110 2.13087 0.00000 -0.00009 0.00002 -0.00006 2.13081 A111 2.06822 0.00000 0.00009 -0.00002 0.00007 2.06829 A112 2.11209 0.00000 0.00001 -0.00002 -0.00001 2.11208 A113 2.06494 0.00000 -0.00006 0.00005 -0.00001 2.06493 A114 2.10616 0.00000 0.00005 -0.00003 0.00001 2.10617 A115 2.11056 0.00000 0.00004 -0.00003 0.00001 2.11057 A116 2.06623 0.00000 -0.00006 0.00003 -0.00003 2.06620 A117 2.10639 0.00000 0.00002 0.00000 0.00002 2.10640 A118 2.11032 0.00000 -0.00003 0.00000 -0.00003 2.11029 A119 2.06348 0.00000 -0.00020 0.00006 -0.00013 2.06334 A120 2.10936 0.00000 0.00023 -0.00006 0.00016 2.10952 A121 2.10453 0.00000 0.00005 -0.00001 0.00004 2.10458 A122 2.09717 0.00000 0.00005 -0.00004 0.00001 2.09718 A123 2.08148 0.00000 -0.00010 0.00005 -0.00006 2.08143 A124 2.10414 0.00000 0.00001 0.00001 0.00002 2.10415 A125 2.09735 0.00000 -0.00002 0.00001 -0.00001 2.09734 A126 2.08169 0.00000 0.00002 -0.00002 0.00000 2.08169 A127 2.10485 0.00000 -0.00004 0.00001 -0.00002 2.10482 A128 2.09750 0.00000 0.00012 -0.00004 0.00007 2.09758 A129 2.08083 0.00000 -0.00008 0.00003 -0.00005 2.08079 A130 2.10469 0.00000 -0.00006 0.00003 -0.00003 2.10466 A131 2.09457 0.00000 -0.00001 0.00003 0.00002 2.09460 A132 2.08391 -0.00001 0.00007 -0.00006 0.00001 2.08392 D1 3.13762 0.00000 -0.00043 0.00027 -0.00016 3.13746 D2 -0.00291 0.00000 -0.00020 0.00026 0.00005 -0.00286 D3 0.00260 0.00000 -0.00005 0.00017 0.00012 0.00272 D4 -3.13793 0.00000 0.00018 0.00015 0.00033 -3.13760 D5 0.00359 0.00000 0.00057 -0.00031 0.00027 0.00385 D6 -3.13664 0.00000 0.00063 -0.00025 0.00039 -3.13625 D7 3.13861 0.00000 0.00019 -0.00021 -0.00002 3.13859 D8 -0.00161 0.00000 0.00025 -0.00014 0.00011 -0.00151 D9 -0.00133 0.00000 -0.00009 -0.00008 -0.00017 -0.00150 D10 -3.14120 0.00000 0.00009 -0.00012 -0.00003 -3.14123 D11 3.13923 0.00000 -0.00031 -0.00007 -0.00037 3.13886 D12 -0.00064 0.00000 -0.00013 -0.00011 -0.00023 -0.00087 D13 3.13852 0.00000 -0.00054 0.00020 -0.00035 3.13817 D14 0.00300 0.00000 -0.00046 0.00017 -0.00029 0.00270 D15 -0.00201 0.00000 -0.00032 0.00018 -0.00014 -0.00215 D16 -3.13754 0.00000 -0.00024 0.00015 -0.00008 -3.13762 D17 -3.13714 0.00000 0.00056 -0.00005 0.00051 -3.13663 D18 -0.00203 0.00000 0.00056 -0.00005 0.00051 -0.00152 D19 0.00309 0.00000 0.00050 -0.00012 0.00039 0.00348 D20 3.13820 0.00000 0.00050 -0.00011 0.00039 3.13859 D21 -0.00064 0.00000 -0.00032 0.00003 -0.00029 -0.00094 D22 3.13874 0.00000 -0.00049 0.00008 -0.00040 3.13833 D23 -3.14091 0.00000 -0.00026 0.00009 -0.00017 -3.14108 D24 -0.00153 0.00000 -0.00043 0.00014 -0.00028 -0.00181 D25 -0.00091 0.00000 0.00002 -0.00003 -0.00002 -0.00093 D26 -3.14122 0.00000 0.00025 -0.00007 0.00017 -3.14104 D27 3.13890 0.00000 -0.00017 0.00001 -0.00016 3.13873 D28 -0.00141 0.00000 0.00006 -0.00003 0.00003 -0.00138 D29 0.00186 0.00000 0.00038 -0.00002 0.00035 0.00221 D30 -3.14031 0.00000 0.00025 0.00001 0.00026 -3.14005 D31 -3.13795 0.00000 0.00056 -0.00007 0.00050 -3.13746 D32 0.00306 0.00000 0.00044 -0.00003 0.00041 0.00347 D33 0.00341 0.00000 0.00051 -0.00013 0.00038 0.00379 D34 -3.13848 0.00000 0.00069 -0.00018 0.00051 -3.13797 D35 3.13889 0.00000 0.00043 -0.00010 0.00033 3.13922 D36 -0.00300 0.00000 0.00061 -0.00015 0.00046 -0.00254 D37 -0.00209 0.00000 -0.00014 -0.00001 -0.00015 -0.00223 D38 3.13801 0.00000 -0.00031 0.00003 -0.00028 3.13773 D39 -3.13716 0.00000 -0.00013 -0.00001 -0.00015 -3.13731 D40 0.00294 0.00000 -0.00031 0.00003 -0.00028 0.00266 D41 0.00189 0.00000 0.00019 0.00006 0.00025 0.00214 D42 -3.14099 0.00000 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0.00000 -0.00015 0.00002 -0.00013 -0.00208 D98 3.14011 0.00000 -0.00007 0.00002 -0.00005 3.14006 D99 3.14136 0.00000 -0.00022 0.00000 -0.00022 3.14114 D100 0.00024 0.00000 -0.00014 0.00000 -0.00014 0.00010 D101 0.00181 0.00000 -0.00010 0.00008 -0.00002 0.00179 D102 -3.13882 0.00000 -0.00003 0.00003 0.00000 -3.13881 D103 3.13917 0.00000 -0.00017 0.00004 -0.00013 3.13904 D104 -0.00145 0.00000 -0.00010 0.00000 -0.00011 -0.00156 D105 3.14122 0.00000 -0.00022 0.00007 -0.00015 3.14107 D106 0.00141 0.00000 -0.00003 0.00003 0.00000 0.00141 D107 0.00091 0.00000 0.00002 0.00003 0.00005 0.00096 D108 -3.13890 0.00000 0.00022 -0.00001 0.00020 -3.13869 D109 -0.00290 0.00000 -0.00011 -0.00005 -0.00015 -0.00305 D110 3.14099 0.00000 0.00006 -0.00010 -0.00004 3.14095 D111 3.13741 0.00000 -0.00035 0.00000 -0.00035 3.13705 D112 -0.00189 0.00000 -0.00018 -0.00006 -0.00024 -0.00213 D113 0.00133 0.00000 0.00006 0.00008 0.00014 0.00147 D114 -3.13923 0.00000 0.00032 0.00006 0.00038 -3.13885 D115 3.14120 0.00000 -0.00013 0.00012 -0.00001 3.14119 D116 0.00064 0.00000 0.00012 0.00011 0.00023 0.00087 D117 3.13795 0.00000 -0.00061 0.00007 -0.00054 3.13741 D118 -0.00306 0.00000 -0.00047 0.00003 -0.00043 -0.00349 D119 -0.00186 0.00000 -0.00041 0.00003 -0.00039 -0.00225 D120 3.14031 0.00000 -0.00027 -0.00001 -0.00028 3.14003 D121 -3.13830 0.00000 0.00017 -0.00001 0.00016 -3.13814 D122 0.00201 0.00000 0.00008 -0.00001 0.00006 0.00208 D123 0.00101 0.00000 0.00000 0.00005 0.00005 0.00106 D124 3.14132 0.00000 -0.00009 0.00004 -0.00005 3.14128 D125 0.00064 0.00000 0.00027 -0.00002 0.00025 0.00089 D126 3.14091 0.00000 0.00022 -0.00009 0.00014 3.14105 D127 -3.13874 0.00000 0.00043 -0.00008 0.00036 -3.13838 D128 0.00153 0.00000 0.00039 -0.00014 0.00025 0.00178 D129 -0.00260 0.00000 0.00004 -0.00017 -0.00013 -0.00273 D130 -3.13762 0.00000 0.00043 -0.00027 0.00016 -3.13746 D131 3.13793 0.00000 -0.00023 -0.00015 -0.00038 3.13755 D132 0.00291 0.00000 0.00016 -0.00025 -0.00009 0.00282 D133 0.00201 0.00000 0.00037 -0.00019 0.00019 0.00220 D134 3.13754 0.00000 0.00027 -0.00016 0.00011 3.13765 D135 -3.13852 0.00000 0.00064 -0.00021 0.00043 -3.13808 D136 -0.00299 0.00000 0.00053 -0.00018 0.00036 -0.00264 D137 0.00049 0.00000 0.00022 -0.00008 0.00013 0.00062 D138 -3.14021 0.00000 0.00032 -0.00010 0.00022 -3.13999 D139 3.14150 0.00000 0.00007 -0.00004 0.00002 3.14152 D140 0.00080 0.00000 0.00017 -0.00006 0.00010 0.00091 D141 -0.00204 0.00000 -0.00034 0.00007 -0.00027 -0.00231 D142 3.13812 0.00000 -0.00039 0.00011 -0.00028 3.13784 D143 3.14084 0.00000 -0.00025 0.00008 -0.00017 3.14067 D144 -0.00219 0.00000 -0.00030 0.00012 -0.00018 -0.00237 D145 0.00162 0.00000 -0.00020 0.00014 -0.00006 0.00155 D146 3.13664 0.00000 -0.00059 0.00024 -0.00035 3.13628 D147 -3.13861 0.00000 -0.00015 0.00020 0.00005 -3.13856 D148 -0.00359 0.00000 -0.00054 0.00031 -0.00024 -0.00383 D149 -0.00309 0.00000 -0.00043 0.00011 -0.00033 -0.00341 D150 -3.13820 0.00000 -0.00045 0.00011 -0.00034 -3.13854 D151 3.13714 0.00000 -0.00048 0.00004 -0.00044 3.13671 D152 0.00203 0.00000 -0.00050 0.00004 -0.00045 0.00158 D153 -0.00341 0.00000 -0.00058 0.00014 -0.00044 -0.00386 D154 3.13848 0.00000 -0.00078 0.00019 -0.00059 3.13789 D155 -3.13889 0.00000 -0.00047 0.00010 -0.00037 -3.13926 D156 0.00299 0.00000 -0.00067 0.00016 -0.00051 0.00248 D157 0.00208 0.00000 0.00009 0.00002 0.00011 0.00219 D158 -3.13802 0.00000 0.00023 -0.00002 0.00021 -3.13781 D159 3.13716 0.00000 0.00011 0.00002 0.00012 3.13728 D160 -0.00294 0.00000 0.00024 -0.00002 0.00022 -0.00273 D161 0.00051 0.00000 0.00030 -0.00011 0.00019 0.00070 D162 3.14066 0.00000 0.00017 -0.00007 0.00010 3.14076 D163 -3.13971 0.00000 0.00035 -0.00014 0.00020 -3.13951 D164 0.00045 0.00000 0.00022 -0.00011 0.00011 0.00055 D165 -3.13852 0.00000 0.00013 -0.00008 0.00005 -3.13847 D166 0.00280 0.00000 0.00008 -0.00007 0.00001 0.00281 D167 0.00166 0.00000 0.00008 -0.00004 0.00004 0.00169 D168 -3.14021 0.00000 0.00003 -0.00003 0.00000 -3.14021 D169 0.00215 0.00000 0.00028 0.00000 0.00028 0.00244 D170 -3.13972 0.00000 0.00048 -0.00005 0.00043 -3.13930 D171 -3.14030 0.00000 0.00018 0.00002 0.00021 -3.14009 D172 0.00101 0.00000 0.00038 -0.00003 0.00035 0.00135 D173 3.14007 0.00000 -0.00036 0.00007 -0.00028 3.13979 D174 -0.00176 0.00000 -0.00026 0.00004 -0.00022 -0.00198 D175 -0.00063 0.00000 -0.00026 0.00005 -0.00020 -0.00083 D176 3.14072 0.00000 -0.00016 0.00002 -0.00014 3.14058 D177 3.13685 0.00000 -0.00049 0.00021 -0.00028 3.13657 D178 0.00109 0.00000 -0.00058 0.00025 -0.00033 0.00075 D179 -0.00326 0.00000 -0.00035 0.00017 -0.00018 -0.00345 D180 -3.13903 0.00000 -0.00045 0.00021 -0.00024 -3.13926 D181 -0.00105 0.00000 -0.00025 0.00014 -0.00011 -0.00116 D182 3.14152 0.00000 -0.00018 0.00010 -0.00008 3.14144 D183 3.14083 0.00000 -0.00020 0.00013 -0.00007 3.14075 D184 0.00021 0.00000 -0.00013 0.00008 -0.00004 0.00017 D185 3.14138 0.00000 -0.00004 -0.00007 -0.00011 3.14127 D186 -0.00911 0.00000 -0.00022 -0.00005 -0.00028 -0.00939 D187 0.00008 0.00000 -0.00025 -0.00001 -0.00026 -0.00018 D188 3.13277 0.00000 -0.00042 0.00000 -0.00042 3.13235 D189 -0.00082 0.00000 -0.00001 -0.00003 -0.00004 -0.00087 D190 3.14125 0.00000 0.00007 -0.00003 0.00004 3.14129 D191 3.14102 0.00000 -0.00012 0.00001 -0.00011 3.14091 D192 -0.00010 0.00000 -0.00003 0.00001 -0.00002 -0.00012 D193 0.00397 0.00000 0.00019 -0.00008 0.00012 0.00409 D194 3.14131 0.00000 0.00011 -0.00012 -0.00001 3.14131 D195 3.13961 0.00000 0.00029 -0.00012 0.00017 3.13977 D196 -0.00624 0.00000 0.00021 -0.00016 0.00005 -0.00619 D197 -0.00155 0.00000 -0.00003 0.00004 0.00001 -0.00154 D198 -3.14141 0.00000 -0.00011 0.00002 -0.00009 -3.14149 D199 -3.13401 0.00000 0.00016 0.00002 0.00018 -3.13383 D200 0.00932 0.00000 0.00007 0.00001 0.00008 0.00941 D201 0.00195 0.00000 0.00016 -0.00002 0.00014 0.00210 D202 -3.14136 0.00000 0.00024 -0.00001 0.00024 -3.14112 D203 -3.14011 0.00000 0.00007 -0.00002 0.00006 -3.14006 D204 -0.00024 0.00000 0.00016 0.00000 0.00016 -0.00009 D205 -0.00181 0.00000 0.00012 -0.00008 0.00004 -0.00177 D206 -3.13917 0.00000 0.00020 -0.00004 0.00016 -3.13902 D207 3.13882 0.00000 0.00004 -0.00004 0.00001 3.13882 D208 0.00145 0.00000 0.00012 0.00000 0.00013 0.00158 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.013221 0.001800 NO RMS Displacement 0.004858 0.001200 NO Predicted change in Energy=-8.039623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983740 -1.423729 -0.720878 2 1 0 0.732982 -0.446640 -1.125471 3 6 0 2.321244 -1.726559 -0.454799 4 6 0 -0.041296 -2.339918 -0.473456 5 6 0 2.655189 -3.028469 0.089924 6 6 0 3.359423 -0.805059 -0.697712 7 6 0 -1.392787 -2.039265 -0.736348 8 6 0 0.292014 -3.641418 0.072694 9 6 0 1.629635 -3.943818 0.335453 10 6 0 4.006534 -3.324575 0.355393 11 6 0 -0.748792 -4.557316 0.322632 12 6 0 -2.404006 -2.949346 -0.483519 13 1 0 -1.642782 -1.062757 -1.143023 14 6 0 4.682081 -1.109702 -0.428236 15 1 0 3.107784 0.171807 -1.102470 16 1 0 1.879732 -4.919635 0.744280 17 6 0 -2.071798 -4.248473 0.063305 18 1 0 -0.499804 -5.533160 0.732356 19 6 0 -3.777758 -2.649549 -0.743387 20 6 0 5.016046 -2.410403 0.113797 21 6 0 5.740260 -0.178136 -0.668078 22 1 0 4.258034 -4.300907 0.762424 23 6 0 -3.134051 -5.170345 0.318298 24 6 0 6.389117 -2.702641 0.382229 25 6 0 7.031967 -0.502834 -0.394780 26 6 0 -4.753741 -3.559729 -0.480495 27 1 0 -4.025061 -1.673885 -1.151414 28 1 0 5.483670 0.799234 -1.066523 29 6 0 7.361449 -1.784753 0.137222 30 6 0 -4.426686 -4.839913 0.057548 31 1 0 -2.883075 -6.144996 0.727286 32 1 0 6.638291 -3.679124 0.787945 33 1 0 7.825925 0.213376 -0.581524 34 1 0 -5.791951 -3.316546 -0.683766 35 1 0 8.399919 -2.021483 0.346007 36 1 0 -5.222241 -5.550845 0.256759 37 6 0 -1.629678 3.943816 -0.335443 38 1 0 -1.879800 4.919620 -0.744285 39 6 0 -2.655211 3.028461 -0.089851 40 6 0 -0.292041 3.641435 -0.072735 41 6 0 -2.321227 1.726583 0.454921 42 6 0 -4.006568 3.324522 -0.355309 43 6 0 0.748741 4.557346 -0.322725 44 6 0 0.041313 2.339949 0.473421 45 6 0 -0.983707 1.423773 0.720949 46 6 0 -3.359380 0.805070 0.697891 47 6 0 1.392823 2.039301 0.736227 48 6 0 2.071759 4.248533 -0.063429 49 1 0 0.499723 5.533181 -0.732453 50 6 0 -5.016051 2.410320 -0.113697 51 1 0 -4.258102 4.300837 -0.762362 52 1 0 -0.732926 0.446706 1.125580 53 6 0 2.404013 2.949409 0.483377 54 1 0 1.642853 1.062785 1.142864 55 6 0 3.133977 5.170443 -0.318422 56 6 0 -4.682043 1.109645 0.428372 57 6 0 -6.389130 2.702493 -0.382157 58 1 0 -3.107713 -0.171763 1.102709 59 6 0 3.777777 2.649663 0.743244 60 6 0 -5.740180 0.178022 0.668183 61 6 0 -7.361423 1.784561 -0.137166 62 6 0 4.426624 4.840063 -0.057663 63 1 0 2.882964 6.145086 -0.727406 64 1 0 -6.638341 3.678960 -0.787890 65 6 0 -7.031894 0.502656 0.394843 66 6 0 4.753723 3.559891 0.480379 67 1 0 4.025113 1.674008 1.151271 68 1 0 -5.483547 -0.799342 1.066616 69 1 0 -8.399900 2.021241 -0.345977 70 1 0 5.222153 5.551027 -0.256862 71 1 0 -7.825823 -0.213595 0.581555 72 1 0 5.791940 3.316762 0.683676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959336 0.0554881 0.0357833 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4555.3320003602 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14192991 A.U. after 15 cycles Convg = 0.9656D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003072 0.000002042 -0.000004687 2 1 0.000002283 0.000019454 -0.000013722 3 6 0.000004021 -0.000001723 0.000011654 4 6 -0.000005743 0.000004015 0.000009466 5 6 0.000010031 0.000001849 -0.000008651 6 6 -0.000005440 -0.000009327 0.000016901 7 6 0.000006739 -0.000005241 0.000004522 8 6 0.000005710 0.000000849 -0.000013700 9 6 -0.000002825 -0.000002554 0.000002908 10 6 -0.000015182 0.000003339 -0.000000917 11 6 0.000012934 0.000000323 -0.000003742 12 6 -0.000004480 -0.000010832 -0.000002506 13 1 -0.000002354 -0.000012152 -0.000002529 14 6 0.000007908 -0.000003481 0.000005009 15 1 0.000001651 -0.000014712 0.000004418 16 1 0.000002861 0.000001389 0.000004412 17 6 -0.000000796 -0.000004696 0.000006315 18 1 -0.000002463 -0.000005077 0.000001987 19 6 0.000002058 -0.000001764 0.000006936 20 6 0.000014720 0.000001151 0.000010064 21 6 -0.000016276 0.000005774 0.000006303 22 1 0.000006985 -0.000002097 0.000006466 23 6 0.000002375 0.000000786 -0.000014262 24 6 -0.000010680 0.000004070 -0.000002700 25 6 0.000007899 0.000004117 -0.000002568 26 6 0.000007444 -0.000000785 -0.000002038 27 1 0.000002615 -0.000021100 -0.000001943 28 1 0.000007251 0.000013665 -0.000008460 29 6 0.000012044 0.000003952 0.000013359 30 6 0.000001292 -0.000006242 -0.000009543 31 1 0.000001679 -0.000007335 0.000000983 32 1 0.000006188 0.000002108 0.000008769 33 1 -0.000004456 0.000005815 0.000007071 34 1 -0.000001171 0.000001514 -0.000014742 35 1 -0.000002058 0.000004643 0.000005383 36 1 0.000003742 -0.000003165 -0.000002002 37 6 0.000002855 0.000002457 -0.000002802 38 1 -0.000002943 -0.000001332 -0.000004229 39 6 -0.000009968 -0.000001732 0.000008409 40 6 -0.000005405 -0.000000892 0.000013587 41 6 -0.000004072 0.000002349 -0.000012437 42 6 0.000015153 -0.000003570 0.000001026 43 6 -0.000013003 -0.000000071 0.000003739 44 6 0.000005641 -0.000004335 -0.000009430 45 6 -0.000003631 -0.000001548 0.000004412 46 6 0.000005758 0.000010384 -0.000017700 47 6 -0.000007046 0.000003827 -0.000003408 48 6 0.000000987 0.000004523 -0.000006257 49 1 0.000002404 0.000004867 -0.000001885 50 6 -0.000014894 -0.000001036 -0.000010277 51 1 -0.000006949 0.000002264 -0.000006288 52 1 -0.000002431 -0.000018454 0.000013337 53 6 0.000004483 0.000010214 0.000002911 54 1 0.000002359 0.000010225 0.000003494 55 6 -0.000002484 -0.000000633 0.000014228 56 6 -0.000007884 0.000003470 -0.000005131 57 6 0.000010639 -0.000004110 0.000002659 58 1 -0.000001567 0.000016590 -0.000005223 59 6 -0.000001711 0.000001824 -0.000007112 60 6 0.000016390 -0.000006599 -0.000005348 61 6 -0.000012122 -0.000004017 -0.000013389 62 6 -0.000001277 0.000006264 0.000009436 63 1 -0.000001628 0.000007270 -0.000000936 64 1 -0.000006138 -0.000002116 -0.000008677 65 6 -0.000007865 -0.000004149 0.000002497 66 6 -0.000007199 0.000001270 0.000001770 67 1 -0.000002370 0.000021016 0.000001907 68 1 -0.000007442 -0.000014590 0.000009100 69 1 0.000002076 -0.000004597 -0.000005379 70 1 -0.000003756 0.000003165 0.000002078 71 1 0.000004495 -0.000005848 -0.000007087 72 1 0.000000965 -0.000000922 0.000014193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021100 RMS 0.000007548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008351 RMS 0.000002845 Search for a local minimum. Step number 14 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -7.33D-06 DEPred=-8.04D-07 R= 9.11D+00 SS= 1.41D+00 RLast= 5.50D-02 DXNew= 1.4395D+00 1.6493D-01 Trust test= 9.11D+00 RLast= 5.50D-02 DXMaxT set to 8.56D-01 Eigenvalues --- 0.00029 0.00052 0.00297 0.00584 0.00707 Eigenvalues --- 0.00708 0.00754 0.00863 0.00943 0.00964 Eigenvalues --- 0.01114 0.01125 0.01139 0.01160 0.01238 Eigenvalues --- 0.01405 0.01467 0.01560 0.01590 0.01618 Eigenvalues --- 0.01658 0.01701 0.01748 0.01778 0.01781 Eigenvalues --- 0.01810 0.01847 0.01848 0.01857 0.01864 Eigenvalues --- 0.01880 0.01887 0.01895 0.01899 0.01908 Eigenvalues --- 0.01920 0.01926 0.01942 0.01949 0.01954 Eigenvalues --- 0.01961 0.01979 0.02012 0.02019 0.02029 Eigenvalues --- 0.02032 0.02042 0.02046 0.02080 0.02082 Eigenvalues --- 0.02098 0.02109 0.02156 0.02164 0.02185 Eigenvalues --- 0.02194 0.02219 0.02219 0.02239 0.02240 Eigenvalues --- 0.02247 0.02249 0.02264 0.02267 0.02329 Eigenvalues --- 0.02333 0.02366 0.02366 0.02454 0.02454 Eigenvalues --- 0.02560 0.02562 0.06856 0.07198 0.08477 Eigenvalues --- 0.08819 0.09598 0.09642 0.10914 0.10970 Eigenvalues --- 0.11345 0.12323 0.12519 0.13385 0.14271 Eigenvalues --- 0.14332 0.14812 0.14816 0.15153 0.15593 Eigenvalues --- 0.15797 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16044 0.17239 0.17382 0.18964 0.18994 Eigenvalues --- 0.19110 0.19483 0.19882 0.20404 0.21185 Eigenvalues --- 0.21925 0.21926 0.22008 0.22191 0.22646 Eigenvalues --- 0.22824 0.22859 0.23415 0.23430 0.23624 Eigenvalues --- 0.23624 0.23899 0.23919 0.24585 0.24628 Eigenvalues --- 0.28880 0.29327 0.29529 0.29872 0.30381 Eigenvalues --- 0.30424 0.30838 0.31583 0.32130 0.32162 Eigenvalues --- 0.32417 0.32830 0.32892 0.33435 0.34039 Eigenvalues --- 0.34305 0.34921 0.35009 0.35412 0.35621 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36475 0.36494 0.36504 0.36505 0.36505 Eigenvalues --- 0.36528 0.36530 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36617 0.36646 Eigenvalues --- 0.37513 0.37727 0.37884 0.38025 0.38423 Eigenvalues --- 0.38546 0.38758 0.38764 0.38833 0.39033 Eigenvalues --- 0.39088 0.39153 0.39856 0.40876 0.41980 Eigenvalues --- 0.42011 0.42097 0.42247 0.45497 0.45654 Eigenvalues --- 0.46843 0.47050 0.47255 0.47736 0.48023 Eigenvalues --- 0.48066 0.48629 0.49017 0.51230 0.51263 Eigenvalues --- 0.51500 0.51528 0.52580 0.52829 0.55232 Eigenvalues --- 0.55234 0.56696 0.56833 0.57056 0.57548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.77924880D-08. DIIS coeffs: 1.98530 -2.53342 1.69489 -0.14011 -0.00665 Iteration 1 RMS(Cart)= 0.00156944 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05388 -0.00001 -0.00001 -0.00001 -0.00003 2.05385 R2 2.63982 0.00000 -0.00001 0.00001 -0.00001 2.63981 R3 2.63975 0.00000 -0.00001 0.00001 0.00000 2.63975 R4 7.08533 0.00000 0.00056 0.00030 0.00086 7.08620 R5 7.14184 0.00000 -0.00503 -0.00047 -0.00550 7.13633 R6 5.93232 0.00001 0.00106 0.00067 0.00173 5.93405 R7 6.00288 0.00000 -0.00579 -0.00061 -0.00641 5.99648 R8 6.21026 0.00001 -0.00221 0.00015 -0.00206 6.20819 R9 5.93228 0.00001 0.00106 0.00068 0.00174 5.93402 R10 6.00006 0.00000 -0.00561 -0.00024 -0.00584 5.99421 R11 2.74057 0.00000 0.00000 0.00000 0.00000 2.74057 R12 2.66310 0.00000 0.00000 0.00001 0.00001 2.66310 R13 6.20831 0.00000 -0.00280 -0.00046 -0.00327 6.20504 R14 2.66313 -0.00001 0.00000 0.00000 0.00000 2.66313 R15 2.74061 0.00001 0.00000 0.00001 0.00001 2.74061 R16 6.21043 0.00001 -0.00220 0.00011 -0.00209 6.20834 R17 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R18 2.66196 -0.00001 -0.00002 0.00000 -0.00002 2.66194 R19 2.61497 0.00000 0.00000 0.00001 0.00002 2.61498 R20 2.05400 0.00000 0.00001 -0.00001 0.00000 2.05400 R21 7.07426 0.00000 -0.00022 0.00006 -0.00015 7.07411 R22 5.92277 0.00000 0.00001 0.00001 0.00002 5.92279 R23 7.11764 -0.00001 -0.00577 -0.00070 -0.00648 7.11116 R24 5.97813 -0.00001 -0.00703 -0.00090 -0.00793 5.97020 R25 2.61489 0.00000 0.00001 0.00000 0.00001 2.61490 R26 2.05403 -0.00001 -0.00001 0.00000 -0.00001 2.05402 R27 7.14199 0.00000 -0.00503 -0.00050 -0.00552 7.13646 R28 7.07444 0.00000 -0.00022 0.00003 -0.00019 7.07425 R29 6.00036 0.00000 -0.00559 -0.00029 -0.00588 5.99448 R30 5.91900 0.00000 -0.00037 0.00013 -0.00023 5.91876 R31 2.63867 -0.00001 -0.00002 0.00001 0.00000 2.63866 R32 2.66218 0.00000 -0.00001 0.00000 0.00000 2.66217 R33 2.05443 0.00000 0.00000 -0.00001 -0.00001 2.05442 R34 2.61384 0.00001 0.00000 0.00002 0.00002 2.61386 R35 2.05464 0.00000 0.00001 -0.00001 -0.00001 2.05463 R36 2.61369 0.00000 0.00000 0.00001 0.00001 2.61370 R37 2.05463 0.00000 0.00000 -0.00001 -0.00001 2.05462 R38 2.73659 0.00000 0.00002 -0.00003 -0.00001 2.73658 R39 2.70211 0.00000 0.00003 -0.00002 0.00001 2.70212 R40 6.18905 -0.00001 -0.00360 -0.00034 -0.00394 6.18511 R41 6.20858 0.00000 -0.00278 -0.00052 -0.00331 6.20528 R42 6.00315 0.00000 -0.00577 -0.00067 -0.00644 5.99671 R43 5.92315 0.00000 0.00003 -0.00006 -0.00003 5.92313 R44 2.73662 0.00000 0.00001 -0.00003 -0.00002 2.73660 R45 2.70243 0.00000 -0.00001 -0.00001 -0.00002 2.70241 R46 6.17437 -0.00001 -0.00395 -0.00059 -0.00454 6.16983 R47 5.91862 0.00000 -0.00038 0.00020 -0.00018 5.91845 R48 6.18875 -0.00001 -0.00360 -0.00028 -0.00389 6.18486 R49 5.97444 -0.00001 -0.00691 -0.00075 -0.00766 5.96678 R50 2.70122 0.00000 0.00002 -0.00001 0.00000 2.70122 R51 2.57036 -0.00001 0.00001 -0.00001 0.00000 2.57036 R52 2.05239 -0.00001 0.00000 -0.00001 -0.00001 2.05238 R53 7.11770 -0.00001 -0.00578 -0.00072 -0.00649 7.11121 R54 5.97478 -0.00001 -0.00688 -0.00081 -0.00769 5.96709 R55 7.02988 0.00000 -0.00082 0.00027 -0.00055 7.02933 R56 5.85787 0.00001 -0.00109 0.00085 -0.00025 5.85762 R57 2.70091 0.00000 -0.00001 0.00000 -0.00001 2.70090 R58 2.56935 0.00000 -0.00001 0.00001 0.00001 2.56936 R59 2.05264 -0.00001 0.00002 -0.00003 -0.00001 2.05262 R60 7.03009 0.00000 -0.00078 0.00023 -0.00056 7.02953 R61 5.88011 0.00000 -0.00106 0.00020 -0.00085 5.87926 R62 7.08187 0.00001 -0.00462 -0.00059 -0.00520 7.07666 R63 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R64 2.05295 0.00000 0.00000 -0.00001 -0.00001 2.05294 R65 2.56890 0.00001 0.00000 0.00001 0.00001 2.56891 R66 2.05295 0.00000 0.00000 -0.00001 -0.00001 2.05294 R67 2.69569 -0.00001 0.00004 -0.00006 -0.00002 2.69567 R68 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R69 2.69597 0.00000 0.00004 -0.00004 0.00000 2.69598 R70 2.05132 0.00000 0.00001 -0.00001 0.00000 2.05132 R71 6.13678 0.00001 -0.00369 0.00039 -0.00330 6.13349 R72 5.97831 -0.00001 -0.00701 -0.00093 -0.00794 5.97037 R73 6.17434 -0.00001 -0.00396 -0.00058 -0.00454 6.16980 R74 5.88009 0.00000 -0.00106 0.00021 -0.00085 5.87925 R75 5.85797 0.00001 -0.00107 0.00082 -0.00026 5.85772 R76 6.13709 0.00001 -0.00364 0.00032 -0.00332 6.13377 R77 2.05107 0.00000 0.00001 -0.00001 0.00000 2.05107 R78 2.05104 0.00000 0.00001 -0.00001 0.00000 2.05104 R79 7.08142 0.00001 -0.00467 -0.00050 -0.00516 7.07626 R80 2.05443 0.00000 0.00000 -0.00001 -0.00001 2.05442 R81 2.63880 0.00000 0.00000 0.00001 0.00001 2.63881 R82 2.63867 -0.00001 -0.00002 0.00001 0.00000 2.63867 R83 2.74056 0.00000 0.00000 0.00000 0.00000 2.74057 R84 2.66196 -0.00001 -0.00002 0.00000 -0.00002 2.66194 R85 2.66218 0.00000 -0.00001 0.00000 0.00000 2.66217 R86 2.74061 0.00001 0.00000 0.00001 0.00000 2.74062 R87 2.63982 0.00000 -0.00001 0.00001 -0.00001 2.63981 R88 2.66309 0.00000 0.00000 0.00001 0.00001 2.66310 R89 2.61384 0.00001 0.00000 0.00002 0.00002 2.61386 R90 2.05464 0.00000 0.00001 -0.00001 -0.00001 2.05463 R91 2.61369 0.00000 0.00000 0.00001 0.00001 2.61370 R92 2.05463 0.00000 0.00000 -0.00001 -0.00001 2.05462 R93 2.63975 0.00000 -0.00001 0.00001 0.00000 2.63975 R94 2.66313 -0.00001 0.00000 0.00000 0.00000 2.66313 R95 2.05388 -0.00001 -0.00001 -0.00001 -0.00003 2.05385 R96 2.61496 0.00000 0.00000 0.00001 0.00002 2.61498 R97 2.05400 0.00000 0.00001 -0.00001 0.00000 2.05400 R98 2.61489 0.00000 0.00001 0.00000 0.00001 2.61490 R99 2.05403 -0.00001 -0.00001 0.00000 -0.00001 2.05402 R100 2.73659 0.00000 0.00002 -0.00003 -0.00001 2.73658 R101 2.70122 0.00000 0.00002 -0.00001 0.00000 2.70122 R102 2.73662 0.00000 0.00001 -0.00003 -0.00002 2.73660 R103 2.70091 0.00000 -0.00001 0.00000 -0.00001 2.70090 R104 2.70211 0.00000 0.00003 -0.00002 0.00001 2.70212 R105 2.56897 0.00000 -0.00001 0.00000 -0.00001 2.56897 R106 2.05295 0.00000 0.00000 -0.00001 -0.00001 2.05294 R107 2.70243 0.00000 -0.00001 -0.00001 -0.00002 2.70241 R108 2.56890 0.00001 0.00000 0.00001 0.00001 2.56891 R109 2.05295 0.00000 0.00000 -0.00001 -0.00001 2.05294 R110 2.57036 -0.00001 0.00001 -0.00001 0.00000 2.57036 R111 2.05239 -0.00001 0.00000 -0.00001 -0.00001 2.05238 R112 2.56935 0.00000 -0.00001 0.00001 0.00001 2.56936 R113 2.05264 -0.00001 0.00002 -0.00003 -0.00001 2.05262 R114 2.69569 -0.00001 0.00004 -0.00006 -0.00002 2.69567 R115 2.05107 0.00000 0.00001 -0.00001 0.00000 2.05107 R116 2.69597 0.00000 0.00004 -0.00004 0.00000 2.69598 R117 2.05104 0.00000 0.00001 -0.00001 0.00000 2.05104 R118 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R119 2.05132 0.00000 0.00001 -0.00001 0.00000 2.05132 A1 2.07910 0.00000 0.00001 -0.00004 -0.00003 2.07906 A2 2.07861 0.00000 0.00001 -0.00001 0.00000 2.07861 A3 2.12546 0.00000 -0.00002 0.00005 0.00003 2.12549 A4 2.07902 0.00000 0.00002 -0.00003 -0.00001 2.07900 A5 2.13030 0.00000 -0.00004 0.00003 -0.00001 2.13029 A6 2.07387 0.00000 0.00003 0.00000 0.00002 2.07389 A7 2.13028 0.00000 -0.00003 0.00003 0.00000 2.13028 A8 2.07905 0.00000 0.00000 -0.00002 -0.00002 2.07903 A9 2.07386 0.00000 0.00003 -0.00001 0.00002 2.07388 A10 2.07761 0.00000 0.00000 -0.00001 -0.00001 2.07760 A11 2.07190 0.00000 0.00002 -0.00003 -0.00001 2.07189 A12 2.13368 0.00000 -0.00002 0.00004 0.00002 2.13370 A13 2.12542 0.00000 -0.00004 0.00002 -0.00002 2.12540 A14 2.07295 0.00000 -0.00002 0.00003 0.00001 2.07296 A15 2.08480 0.00000 0.00006 -0.00005 0.00001 2.08481 A16 2.12519 0.00000 -0.00001 0.00001 0.00000 2.12519 A17 2.07376 0.00000 -0.00002 0.00002 0.00000 2.07376 A18 2.08421 0.00000 0.00003 -0.00003 0.00000 2.08421 A19 2.07760 0.00000 0.00003 -0.00003 0.00000 2.07760 A20 2.07198 0.00000 -0.00001 -0.00001 -0.00003 2.07196 A21 2.13360 0.00000 -0.00001 0.00004 0.00003 2.13363 A22 2.12763 0.00000 -0.00003 0.00004 0.00001 2.12765 A23 2.07778 0.00000 0.00002 -0.00003 0.00000 2.07778 A24 2.07777 0.00000 0.00001 -0.00002 -0.00001 2.07776 A25 2.12741 0.00000 -0.00003 0.00003 0.00000 2.12741 A26 2.07284 0.00000 0.00001 0.00002 0.00002 2.07286 A27 2.08294 0.00000 0.00002 -0.00005 -0.00003 2.08292 A28 2.12735 0.00000 -0.00001 0.00002 0.00001 2.12736 A29 2.07280 0.00001 0.00003 0.00001 0.00004 2.07284 A30 2.08303 -0.00001 -0.00002 -0.00003 -0.00005 2.08298 A31 2.08446 0.00000 -0.00003 0.00000 -0.00002 2.08444 A32 2.13057 0.00000 0.00001 0.00000 0.00001 2.13057 A33 2.06816 0.00000 0.00002 0.00000 0.00002 2.06818 A34 2.08409 0.00000 0.00002 -0.00002 0.00000 2.08410 A35 2.13081 0.00000 -0.00003 0.00004 0.00001 2.13082 A36 2.06828 0.00000 0.00001 -0.00002 -0.00001 2.06827 A37 2.08352 0.00000 0.00003 -0.00001 0.00002 2.08354 A38 2.13339 0.00000 -0.00005 0.00002 -0.00003 2.13336 A39 2.06627 0.00000 0.00002 -0.00001 0.00001 2.06628 A40 2.11057 0.00000 -0.00004 0.00001 -0.00003 2.11054 A41 2.06620 0.00000 -0.00003 0.00002 -0.00001 2.06620 A42 2.10640 0.00000 0.00007 -0.00003 0.00004 2.10644 A43 2.08367 0.00000 0.00001 -0.00001 0.00000 2.08368 A44 2.13319 0.00000 -0.00002 0.00001 -0.00001 2.13318 A45 2.06632 0.00000 0.00001 -0.00001 0.00001 2.06633 A46 2.11029 0.00000 -0.00002 0.00003 0.00001 2.11030 A47 2.06334 0.00001 -0.00004 0.00004 0.00000 2.06335 A48 2.10952 -0.00001 0.00005 -0.00007 -0.00002 2.10950 A49 2.11255 0.00000 -0.00004 0.00001 -0.00002 2.11253 A50 2.06472 0.00000 0.00001 0.00001 0.00001 2.06473 A51 2.10592 0.00000 0.00003 -0.00002 0.00001 2.10593 A52 2.11208 0.00000 -0.00002 0.00003 0.00001 2.11208 A53 2.06493 0.00000 0.00001 0.00000 0.00002 2.06495 A54 2.10618 0.00000 0.00001 -0.00003 -0.00002 2.10616 A55 2.10482 0.00000 0.00000 -0.00001 0.00000 2.10482 A56 2.09758 0.00000 0.00002 -0.00003 0.00000 2.09757 A57 2.08079 0.00000 -0.00003 0.00003 0.00001 2.08079 A58 2.10466 0.00000 0.00002 0.00000 0.00002 2.10468 A59 2.09459 0.00000 0.00011 -0.00005 0.00006 2.09465 A60 2.08393 0.00000 -0.00013 0.00005 -0.00008 2.08385 A61 2.10457 0.00000 0.00001 -0.00002 -0.00001 2.10456 A62 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A63 2.08143 0.00000 -0.00001 0.00002 0.00001 2.08144 A64 2.10416 0.00000 0.00002 -0.00001 0.00001 2.10416 A65 2.09734 0.00000 0.00004 -0.00001 0.00003 2.09737 A66 2.08169 0.00000 -0.00005 0.00002 -0.00004 2.08165 A67 2.07778 0.00000 0.00002 -0.00003 0.00000 2.07778 A68 2.07776 0.00000 0.00001 -0.00001 -0.00001 2.07776 A69 2.12763 0.00000 -0.00003 0.00004 0.00001 2.12765 A70 2.07760 0.00000 0.00000 -0.00001 -0.00001 2.07759 A71 2.13369 0.00000 -0.00002 0.00004 0.00002 2.13371 A72 2.07190 0.00000 0.00002 -0.00003 -0.00001 2.07189 A73 2.13360 0.00000 -0.00001 0.00004 0.00003 2.13363 A74 2.07760 0.00000 0.00003 -0.00003 0.00000 2.07760 A75 2.07198 0.00000 -0.00001 -0.00001 -0.00003 2.07195 A76 2.07902 0.00000 0.00002 -0.00003 -0.00001 2.07901 A77 2.07387 0.00000 0.00003 0.00000 0.00002 2.07389 A78 2.13029 0.00000 -0.00004 0.00004 -0.00001 2.13029 A79 2.12741 0.00000 -0.00003 0.00003 0.00000 2.12741 A80 2.07284 0.00000 0.00001 0.00002 0.00002 2.07286 A81 2.08294 0.00000 0.00002 -0.00005 -0.00002 2.08292 A82 2.12735 0.00000 -0.00001 0.00002 0.00001 2.12736 A83 2.07280 0.00001 0.00003 0.00001 0.00004 2.07284 A84 2.08303 -0.00001 -0.00002 -0.00003 -0.00005 2.08298 A85 2.07904 0.00000 0.00000 -0.00002 -0.00002 2.07902 A86 2.07386 0.00000 0.00003 -0.00001 0.00002 2.07388 A87 2.13028 0.00000 -0.00003 0.00003 0.00000 2.13028 A88 2.12546 0.00000 -0.00002 0.00005 0.00003 2.12549 A89 2.07909 0.00000 0.00000 -0.00004 -0.00003 2.07906 A90 2.07861 0.00000 0.00001 -0.00001 0.00000 2.07861 A91 2.12543 0.00000 -0.00004 0.00002 -0.00002 2.12540 A92 2.07295 0.00000 -0.00002 0.00003 0.00001 2.07296 A93 2.08479 0.00000 0.00006 -0.00005 0.00001 2.08481 A94 2.12519 0.00000 -0.00001 0.00001 0.00000 2.12519 A95 2.07377 0.00000 -0.00002 0.00002 0.00000 2.07377 A96 2.08421 0.00000 0.00003 -0.00003 0.00000 2.08421 A97 2.08352 0.00000 0.00003 -0.00001 0.00002 2.08354 A98 2.13339 0.00000 -0.00005 0.00002 -0.00003 2.13336 A99 2.06627 0.00000 0.00002 -0.00001 0.00001 2.06628 A100 2.08367 0.00000 0.00001 -0.00001 0.00000 2.08368 A101 2.13319 0.00000 -0.00002 0.00001 -0.00001 2.13318 A102 2.06632 0.00000 0.00001 -0.00001 0.00001 2.06632 A103 2.08446 0.00000 -0.00003 0.00000 -0.00002 2.08444 A104 2.13057 0.00000 0.00001 0.00000 0.00001 2.13058 A105 2.06816 0.00000 0.00002 0.00000 0.00002 2.06817 A106 2.11255 0.00000 -0.00004 0.00001 -0.00002 2.11253 A107 2.06471 0.00000 0.00001 0.00001 0.00001 2.06473 A108 2.10592 0.00000 0.00003 -0.00002 0.00001 2.10593 A109 2.08409 0.00000 0.00002 -0.00002 0.00000 2.08410 A110 2.13081 0.00000 -0.00003 0.00004 0.00001 2.13081 A111 2.06829 0.00000 0.00001 -0.00002 -0.00001 2.06828 A112 2.11208 0.00000 -0.00002 0.00003 0.00000 2.11208 A113 2.06493 0.00000 0.00001 0.00000 0.00001 2.06495 A114 2.10617 0.00000 0.00001 -0.00003 -0.00002 2.10615 A115 2.11057 0.00000 -0.00004 0.00001 -0.00003 2.11054 A116 2.06620 0.00000 -0.00003 0.00002 -0.00001 2.06619 A117 2.10640 0.00000 0.00007 -0.00003 0.00004 2.10644 A118 2.11029 0.00000 -0.00002 0.00003 0.00001 2.11030 A119 2.06334 0.00001 -0.00004 0.00004 0.00000 2.06335 A120 2.10952 -0.00001 0.00005 -0.00007 -0.00002 2.10950 A121 2.10458 0.00000 0.00001 -0.00002 -0.00001 2.10457 A122 2.09718 0.00000 0.00000 0.00000 0.00000 2.09718 A123 2.08143 0.00000 -0.00001 0.00002 0.00001 2.08144 A124 2.10415 0.00000 0.00002 -0.00001 0.00001 2.10416 A125 2.09734 0.00000 0.00004 -0.00001 0.00003 2.09737 A126 2.08169 0.00000 -0.00005 0.00002 -0.00004 2.08165 A127 2.10482 0.00000 0.00000 -0.00001 0.00000 2.10482 A128 2.09758 0.00000 0.00002 -0.00003 0.00000 2.09757 A129 2.08079 0.00000 -0.00003 0.00003 0.00001 2.08079 A130 2.10466 0.00000 0.00002 0.00000 0.00002 2.10468 A131 2.09460 0.00000 0.00011 -0.00005 0.00006 2.09465 A132 2.08392 0.00000 -0.00013 0.00005 -0.00008 2.08384 D1 3.13746 0.00000 0.00018 0.00009 0.00026 3.13772 D2 -0.00286 0.00000 0.00023 0.00007 0.00030 -0.00256 D3 0.00272 0.00000 0.00019 0.00004 0.00023 0.00295 D4 -3.13760 0.00000 0.00025 0.00003 0.00027 -3.13733 D5 0.00385 0.00000 -0.00020 -0.00016 -0.00036 0.00350 D6 -3.13625 0.00000 -0.00012 -0.00014 -0.00026 -3.13650 D7 3.13859 0.00000 -0.00021 -0.00012 -0.00033 3.13826 D8 -0.00151 0.00000 -0.00013 -0.00009 -0.00023 -0.00173 D9 -0.00150 0.00000 -0.00010 0.00002 -0.00008 -0.00157 D10 -3.14123 0.00000 -0.00009 0.00001 -0.00008 -3.14131 D11 3.13886 0.00000 -0.00015 0.00004 -0.00011 3.13875 D12 -0.00087 0.00000 -0.00014 0.00003 -0.00011 -0.00099 D13 3.13817 0.00000 0.00007 0.00007 0.00014 3.13831 D14 0.00270 0.00000 0.00010 0.00010 0.00020 0.00290 D15 -0.00215 0.00000 0.00012 0.00005 0.00018 -0.00197 D16 -3.13762 0.00000 0.00015 0.00008 0.00024 -3.13738 D17 -3.13663 0.00000 0.00004 -0.00005 0.00000 -3.13663 D18 -0.00152 0.00000 0.00009 -0.00012 -0.00003 -0.00155 D19 0.00348 0.00000 -0.00004 -0.00007 -0.00011 0.00337 D20 3.13859 0.00000 0.00001 -0.00014 -0.00014 3.13845 D21 -0.00094 0.00000 -0.00001 0.00008 0.00006 -0.00087 D22 3.13833 0.00000 0.00003 0.00005 0.00008 3.13841 D23 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0.00011 0.00000 0.00001 0.00000 0.00001 0.00012 D97 -0.00208 0.00000 -0.00001 0.00003 0.00003 -0.00206 D98 3.14006 0.00000 -0.00001 0.00002 0.00001 3.14007 D99 3.14114 0.00000 -0.00003 0.00007 0.00004 3.14118 D100 0.00010 0.00000 -0.00004 0.00006 0.00003 0.00013 D101 0.00179 0.00000 0.00007 -0.00008 -0.00001 0.00178 D102 -3.13881 0.00000 0.00001 -0.00003 -0.00001 -3.13883 D103 3.13904 0.00000 -0.00006 0.00005 -0.00002 3.13902 D104 -0.00156 0.00000 -0.00012 0.00010 -0.00002 -0.00158 D105 3.14107 0.00000 0.00003 0.00004 0.00007 3.14114 D106 0.00141 0.00000 0.00005 0.00002 0.00007 0.00148 D107 0.00096 0.00000 0.00005 0.00003 0.00008 0.00104 D108 -3.13869 0.00000 0.00006 0.00002 0.00008 -3.13861 D109 -0.00305 0.00000 -0.00005 -0.00002 -0.00007 -0.00312 D110 3.14095 0.00000 -0.00009 0.00000 -0.00008 3.14086 D111 3.13705 0.00000 -0.00006 -0.00002 -0.00008 3.13698 D112 -0.00213 0.00000 -0.00010 0.00001 -0.00009 -0.00223 D113 0.00147 0.00000 0.00010 -0.00002 0.00008 0.00155 D114 -3.13885 0.00000 0.00015 -0.00004 0.00011 -3.13874 D115 3.14119 0.00000 0.00008 0.00000 0.00008 3.14127 D116 0.00087 0.00000 0.00014 -0.00003 0.00012 0.00099 D117 3.13741 0.00000 -0.00008 0.00009 0.00001 3.13742 D118 -0.00349 0.00000 -0.00007 0.00009 0.00002 -0.00347 D119 -0.00225 0.00000 -0.00007 0.00008 0.00001 -0.00224 D120 3.14003 0.00000 -0.00006 0.00008 0.00002 3.14005 D121 -3.13814 0.00000 0.00003 0.00004 0.00007 -3.13807 D122 0.00208 0.00000 0.00002 0.00003 0.00005 0.00213 D123 0.00106 0.00000 0.00007 0.00002 0.00008 0.00114 D124 3.14128 0.00000 0.00006 0.00000 0.00007 3.14134 D125 0.00089 0.00000 0.00001 -0.00007 -0.00006 0.00083 D126 3.14105 0.00000 -0.00007 -0.00009 -0.00016 3.14090 D127 -3.13838 0.00000 -0.00003 -0.00004 -0.00007 -3.13846 D128 0.00178 0.00000 -0.00010 -0.00007 -0.00017 0.00161 D129 -0.00273 0.00000 -0.00019 -0.00004 -0.00023 -0.00296 D130 -3.13746 0.00000 -0.00018 -0.00009 -0.00026 -3.13772 D131 3.13755 0.00000 -0.00025 -0.00002 -0.00027 3.13728 D132 0.00282 0.00000 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0.00000 0.00013 0.00013 -3.13841 D151 3.13671 0.00000 -0.00004 0.00003 -0.00001 3.13670 D152 0.00158 0.00000 -0.00008 0.00011 0.00002 0.00160 D153 -0.00386 0.00000 0.00002 0.00010 0.00012 -0.00373 D154 3.13789 0.00000 0.00003 0.00014 0.00017 3.13806 D155 -3.13926 0.00000 0.00005 0.00013 0.00018 -3.13908 D156 0.00248 0.00000 0.00007 0.00017 0.00024 0.00272 D157 0.00219 0.00000 0.00007 0.00000 0.00007 0.00226 D158 -3.13781 0.00000 -0.00005 0.00001 -0.00004 -3.13785 D159 3.13728 0.00000 0.00011 -0.00007 0.00004 3.13732 D160 -0.00273 0.00000 0.00000 -0.00007 -0.00007 -0.00280 D161 0.00070 0.00000 -0.00010 -0.00006 -0.00016 0.00054 D162 3.14076 0.00000 0.00000 -0.00006 -0.00006 3.14070 D163 -3.13951 0.00000 -0.00018 -0.00002 -0.00020 -3.13971 D164 0.00055 0.00000 -0.00007 -0.00003 -0.00010 0.00045 D165 -3.13847 0.00000 -0.00016 0.00007 -0.00009 -3.13856 D166 0.00281 0.00000 -0.00015 0.00006 -0.00009 0.00272 D167 0.00169 0.00000 -0.00008 0.00003 -0.00005 0.00165 D168 -3.14021 0.00000 -0.00007 0.00002 -0.00005 -3.14026 D169 0.00244 0.00000 0.00006 -0.00005 0.00000 0.00244 D170 -3.13930 0.00000 0.00005 -0.00009 -0.00005 -3.13934 D171 -3.14009 0.00000 0.00005 -0.00004 0.00000 -3.14009 D172 0.00135 0.00000 0.00003 -0.00008 -0.00005 0.00131 D173 3.13979 0.00000 -0.00002 0.00007 0.00004 3.13983 D174 -0.00198 0.00000 -0.00003 0.00006 0.00003 -0.00195 D175 -0.00083 0.00000 -0.00001 0.00006 0.00005 -0.00079 D176 3.14058 0.00000 -0.00002 0.00004 0.00003 3.14061 D177 3.13657 0.00000 0.00026 0.00005 0.00031 3.13689 D178 0.00075 0.00000 0.00027 0.00009 0.00036 0.00111 D179 -0.00345 0.00000 0.00015 0.00005 0.00021 -0.00324 D180 -3.13926 0.00000 0.00015 0.00009 0.00025 -3.13902 D181 -0.00116 0.00000 0.00015 -0.00005 0.00010 -0.00106 D182 3.14144 0.00000 0.00009 0.00000 0.00009 3.14153 D183 3.14075 0.00000 0.00014 -0.00005 0.00009 3.14085 D184 0.00017 0.00000 0.00008 0.00001 0.00009 0.00026 D185 3.14127 0.00000 -0.00005 0.00001 -0.00004 3.14123 D186 -0.00939 0.00000 -0.00008 0.00011 0.00002 -0.00936 D187 -0.00018 0.00000 -0.00004 0.00005 0.00001 -0.00016 D188 3.13235 0.00000 -0.00007 0.00015 0.00008 3.13243 D189 -0.00087 0.00000 -0.00001 0.00000 -0.00001 -0.00087 D190 3.14129 0.00000 -0.00002 -0.00001 -0.00003 3.14127 D191 3.14091 0.00000 -0.00001 0.00001 0.00001 3.14092 D192 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D193 0.00409 0.00000 -0.00008 -0.00008 -0.00016 0.00392 D194 3.14131 0.00000 -0.00022 0.00006 -0.00017 3.14114 D195 3.13977 0.00000 -0.00009 -0.00012 -0.00021 3.13957 D196 -0.00619 0.00000 -0.00022 0.00001 -0.00021 -0.00640 D197 -0.00154 0.00000 0.00002 0.00001 0.00003 -0.00151 D198 -3.14149 0.00000 -0.00001 0.00005 0.00004 -3.14145 D199 -3.13383 0.00000 0.00005 -0.00009 -0.00004 -3.13387 D200 0.00941 0.00000 0.00003 -0.00005 -0.00002 0.00938 D201 0.00210 0.00000 0.00001 -0.00004 -0.00003 0.00207 D202 -3.14112 0.00000 0.00003 -0.00008 -0.00005 -3.14116 D203 -3.14006 0.00000 0.00001 -0.00002 -0.00001 -3.14007 D204 -0.00009 0.00000 0.00004 -0.00007 -0.00003 -0.00012 D205 -0.00177 0.00000 -0.00007 0.00008 0.00001 -0.00176 D206 -3.13902 0.00000 0.00007 -0.00005 0.00001 -3.13901 D207 3.13882 0.00000 -0.00001 0.00002 0.00001 3.13884 D208 0.00158 0.00000 0.00013 -0.00011 0.00002 0.00160 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004199 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-8.229703D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986798 -1.421971 -0.720766 2 1 0 0.735478 -0.445050 -1.125377 3 6 0 2.324481 -1.723960 -0.454647 4 6 0 -0.037696 -2.338779 -0.473403 5 6 0 2.659241 -3.025777 0.089800 6 6 0 3.362049 -0.801675 -0.697218 7 6 0 -1.389394 -2.038793 -0.735985 8 6 0 0.296433 -3.640185 0.072479 9 6 0 1.634250 -3.941826 0.335105 10 6 0 4.010763 -3.321068 0.355224 11 6 0 -0.743827 -4.556741 0.322268 12 6 0 -2.400080 -2.949491 -0.483221 13 1 0 -1.639992 -1.062311 -1.142336 14 6 0 4.684910 -1.105565 -0.427844 15 1 0 3.109763 0.175198 -1.101558 16 1 0 1.884957 -4.917597 0.743656 17 6 0 -2.067038 -4.248596 0.063134 18 1 0 -0.494289 -5.532552 0.731731 19 6 0 -3.774039 -2.650401 -0.742833 20 6 0 5.019700 -2.406190 0.113838 21 6 0 5.742509 -0.173309 -0.667510 22 1 0 4.262908 -4.297310 0.762063 23 6 0 -3.128691 -5.171240 0.317845 24 6 0 6.392954 -2.697645 0.382162 25 6 0 7.034435 -0.497282 -0.394364 26 6 0 -4.749410 -3.561349 -0.480338 27 1 0 -4.021968 -1.674661 -1.150290 28 1 0 5.485323 0.803979 -1.065753 29 6 0 7.364724 -1.779108 0.137330 30 6 0 -4.421530 -4.841539 0.057193 31 1 0 -2.877095 -6.145856 0.726522 32 1 0 6.642754 -3.674062 0.787641 33 1 0 7.827943 0.219448 -0.581017 34 1 0 -5.787795 -3.318847 -0.683522 35 1 0 8.403344 -2.015262 0.346010 36 1 0 -5.216650 -5.553045 0.256085 37 6 0 -1.634293 3.941826 -0.335091 38 1 0 -1.885027 4.917586 -0.743654 39 6 0 -2.659263 3.025768 -0.089728 40 6 0 -0.296461 3.640206 -0.072516 41 6 0 -2.324463 1.723980 0.454759 42 6 0 -4.010798 3.321016 -0.355139 43 6 0 0.743775 4.556775 -0.322354 44 6 0 0.037711 2.338813 0.473370 45 6 0 -0.986766 1.422013 0.720830 46 6 0 -3.362004 0.801680 0.697383 47 6 0 1.389428 2.038834 0.735873 48 6 0 2.066999 4.248658 -0.063253 49 1 0 0.494207 5.532578 -0.731818 50 6 0 -5.019705 2.406108 -0.113736 51 1 0 -4.262976 4.297242 -0.761995 52 1 0 -0.735419 0.445113 1.125472 53 6 0 2.400086 2.949556 0.483084 54 1 0 1.640059 1.062346 1.142190 55 6 0 3.128619 5.171337 -0.317970 56 6 0 -4.684871 1.105505 0.427974 57 6 0 -6.392967 2.697501 -0.382082 58 1 0 -3.109689 -0.175162 1.101773 59 6 0 3.774056 2.650512 0.742687 60 6 0 -5.742429 0.173196 0.667614 61 6 0 -7.364700 1.778921 -0.137263 62 6 0 4.421470 4.841683 -0.057318 63 1 0 2.876987 6.145946 -0.726643 64 1 0 -6.642805 3.673903 -0.787573 65 6 0 -7.034363 0.497108 0.394436 66 6 0 4.749393 3.561503 0.480210 67 1 0 4.022019 1.674780 1.150143 68 1 0 -5.485201 -0.804086 1.065845 69 1 0 -8.403327 2.015027 -0.345963 70 1 0 5.216565 5.553218 -0.256204 71 1 0 -7.827843 -0.219662 0.581060 72 1 0 5.787787 3.319049 0.683410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959985 0.0554694 0.0357838 Standard basis: 4-31G** (6D, 7F) There are 800 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 800 basis functions, 1340 primitive gaussians, 800 cartesian basis functions 146 alpha electrons 146 beta electrons nuclear repulsion energy 4555.5184586556 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 800 RedAO= T NBF= 800 NBsUse= 800 1.00D-06 NBFU= 800 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F SCF Done: E(RHSEH1PBE) = -1690.14193161 A.U. after 7 cycles Convg = 0.6387D-08 -V/T = 2.0144 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000511 0.000001075 -0.000003524 2 1 -0.000000585 0.000009610 -0.000004950 3 6 0.000004086 -0.000001199 0.000009102 4 6 0.000000470 0.000001215 0.000004136 5 6 0.000003685 0.000000805 -0.000004771 6 6 -0.000006953 -0.000002891 0.000007805 7 6 0.000001700 -0.000001681 0.000000969 8 6 0.000002195 -0.000000821 -0.000007552 9 6 0.000000346 -0.000001160 0.000002317 10 6 -0.000004206 0.000002637 0.000000172 11 6 0.000006548 -0.000000974 -0.000002299 12 6 0.000001071 -0.000005223 -0.000002477 13 1 -0.000002671 -0.000009150 0.000000448 14 6 0.000003394 -0.000000663 0.000008006 15 1 0.000000243 -0.000003924 0.000002830 16 1 0.000003478 0.000000498 0.000001265 17 6 0.000002340 -0.000003365 -0.000001943 18 1 0.000001699 -0.000003343 -0.000000127 19 6 0.000002979 0.000000630 -0.000000966 20 6 0.000006253 0.000001373 0.000002669 21 6 -0.000007622 0.000003976 0.000006619 22 1 0.000004799 -0.000000818 0.000003264 23 6 0.000002335 -0.000003293 -0.000007279 24 6 -0.000002537 0.000003507 0.000000240 25 6 0.000004048 0.000004714 0.000002512 26 6 -0.000000147 -0.000001746 -0.000007907 27 1 -0.000000812 -0.000009721 -0.000002005 28 1 0.000004110 0.000012577 -0.000003269 29 6 0.000005988 0.000004163 0.000006500 30 6 0.000000852 -0.000003292 -0.000006109 31 1 0.000002247 -0.000004866 -0.000001844 32 1 0.000004173 0.000002773 0.000005680 33 1 -0.000003435 0.000005354 0.000007552 34 1 0.000001970 -0.000002620 -0.000006779 35 1 -0.000000985 0.000004192 0.000004904 36 1 0.000004267 -0.000004648 -0.000005239 37 6 -0.000000374 0.000001054 -0.000002312 38 1 -0.000003542 -0.000000419 -0.000001399 39 6 -0.000003553 -0.000000696 0.000004869 40 6 -0.000002018 0.000000785 0.000007689 41 6 -0.000004128 0.000001714 -0.000009324 42 6 0.000004214 -0.000002868 -0.000000112 43 6 -0.000006606 0.000001185 0.000002234 44 6 -0.000000461 -0.000001498 -0.000003874 45 6 0.000000193 -0.000000636 0.000003134 46 6 0.000007090 0.000003803 -0.000008489 47 6 -0.000001704 0.000000470 -0.000000034 48 6 -0.000002376 0.000003211 0.000002026 49 1 -0.000001726 0.000003176 0.000000038 50 6 -0.000006334 -0.000001283 -0.000002615 51 1 -0.000004799 0.000000988 -0.000003384 52 1 0.000000415 -0.000008724 0.000004413 53 6 -0.000000986 0.000004727 0.000002795 54 1 0.000002651 0.000007493 0.000000368 55 6 -0.000002411 0.000003404 0.000007273 56 6 -0.000003402 0.000000627 -0.000007949 57 6 0.000002597 -0.000003529 -0.000000222 58 1 -0.000000214 0.000005596 -0.000003795 59 6 -0.000002626 -0.000000607 0.000000845 60 6 0.000007670 -0.000004691 -0.000005748 61 6 -0.000006052 -0.000004225 -0.000006457 62 6 -0.000000894 0.000003327 0.000006027 63 1 -0.000002214 0.000004823 0.000001805 64 1 -0.000004139 -0.000002774 -0.000005739 65 6 -0.000004088 -0.000004724 -0.000002502 66 6 0.000000232 0.000002156 0.000007636 67 1 0.000001033 0.000009597 0.000002139 68 1 -0.000004263 -0.000013380 0.000003638 69 1 0.000000992 -0.000004165 -0.000004904 70 1 -0.000004282 0.000004642 0.000005255 71 1 0.000003468 -0.000005396 -0.000007584 72 1 -0.000002177 0.000003140 0.000006311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013380 RMS 0.000004328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005870 RMS 0.000001480 Search for a local minimum. Step number 15 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -1.70D-06 DEPred=-8.23D-08 R= 2.07D+01 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.4395D+00 8.1084D-02 Trust test= 2.07D+01 RLast= 2.70D-02 DXMaxT set to 8.56D-01 Eigenvalues --- 0.00030 0.00051 0.00291 0.00584 0.00662 Eigenvalues --- 0.00707 0.00752 0.00763 0.00863 0.00964 Eigenvalues --- 0.00969 0.01125 0.01136 0.01139 0.01235 Eigenvalues --- 0.01405 0.01467 0.01560 0.01590 0.01613 Eigenvalues --- 0.01657 0.01701 0.01748 0.01768 0.01779 Eigenvalues --- 0.01810 0.01847 0.01848 0.01857 0.01865 Eigenvalues --- 0.01880 0.01888 0.01895 0.01897 0.01906 Eigenvalues --- 0.01920 0.01926 0.01942 0.01949 0.01954 Eigenvalues --- 0.01961 0.01979 0.02012 0.02019 0.02029 Eigenvalues --- 0.02032 0.02042 0.02046 0.02078 0.02082 Eigenvalues --- 0.02098 0.02106 0.02156 0.02161 0.02184 Eigenvalues --- 0.02194 0.02219 0.02219 0.02236 0.02239 Eigenvalues --- 0.02244 0.02249 0.02258 0.02264 0.02329 Eigenvalues --- 0.02333 0.02366 0.02366 0.02442 0.02454 Eigenvalues --- 0.02560 0.02562 0.06850 0.07193 0.08470 Eigenvalues --- 0.08814 0.09593 0.09633 0.10871 0.10970 Eigenvalues --- 0.11343 0.12253 0.12507 0.13355 0.14266 Eigenvalues --- 0.14328 0.14809 0.14813 0.15086 0.15592 Eigenvalues --- 0.15792 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16014 0.17229 0.17356 0.18960 0.18989 Eigenvalues --- 0.19104 0.19480 0.19878 0.20401 0.21173 Eigenvalues --- 0.21925 0.21926 0.22008 0.22179 0.22646 Eigenvalues --- 0.22823 0.22863 0.23415 0.23431 0.23621 Eigenvalues --- 0.23624 0.23895 0.23919 0.24583 0.24628 Eigenvalues --- 0.28878 0.29324 0.29528 0.29866 0.30365 Eigenvalues --- 0.30422 0.30807 0.31582 0.32129 0.32153 Eigenvalues --- 0.32418 0.32831 0.32892 0.33426 0.34037 Eigenvalues --- 0.34270 0.34918 0.35007 0.35411 0.35619 Eigenvalues --- 0.36440 0.36441 0.36441 0.36446 0.36449 Eigenvalues --- 0.36475 0.36494 0.36504 0.36505 0.36505 Eigenvalues --- 0.36528 0.36529 0.36549 0.36565 0.36566 Eigenvalues --- 0.36566 0.36567 0.36568 0.36617 0.36646 Eigenvalues --- 0.37513 0.37724 0.37883 0.38025 0.38399 Eigenvalues --- 0.38546 0.38752 0.38758 0.38833 0.38963 Eigenvalues --- 0.39096 0.39154 0.39856 0.40896 0.41842 Eigenvalues --- 0.42011 0.42094 0.42247 0.45502 0.45648 Eigenvalues --- 0.46843 0.47050 0.47231 0.47713 0.48012 Eigenvalues --- 0.48062 0.48626 0.49020 0.51193 0.51265 Eigenvalues --- 0.51501 0.51530 0.52582 0.52815 0.55231 Eigenvalues --- 0.55234 0.56696 0.56775 0.57056 0.57534 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.60455 -0.84136 0.38723 -0.25019 0.09978 Iteration 1 RMS(Cart)= 0.00026670 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05385 0.00000 -0.00002 0.00000 -0.00002 2.05384 R2 2.63981 0.00000 0.00000 -0.00001 -0.00001 2.63981 R3 2.63975 0.00000 0.00000 -0.00001 -0.00001 2.63973 R4 7.08620 0.00000 0.00009 0.00000 0.00010 7.08629 R5 7.13633 0.00000 -0.00056 -0.00012 -0.00068 7.13566 R6 5.93405 0.00000 0.00051 0.00020 0.00071 5.93476 R7 5.99648 0.00000 -0.00075 -0.00009 -0.00085 5.99563 R8 6.20819 0.00000 0.00011 0.00006 0.00017 6.20836 R9 5.93402 0.00000 0.00052 0.00020 0.00072 5.93474 R10 5.99421 0.00000 -0.00025 0.00007 -0.00018 5.99403 R11 2.74057 0.00000 0.00001 0.00001 0.00002 2.74059 R12 2.66310 0.00000 0.00000 -0.00001 -0.00001 2.66310 R13 6.20504 0.00000 -0.00073 -0.00015 -0.00087 6.20417 R14 2.66313 0.00000 0.00000 0.00000 0.00000 2.66312 R15 2.74061 0.00000 0.00001 0.00001 0.00001 2.74063 R16 6.20834 0.00000 0.00007 0.00004 0.00011 6.20845 R17 2.63881 0.00000 0.00001 -0.00001 0.00000 2.63881 R18 2.66194 0.00000 -0.00002 -0.00001 -0.00002 2.66192 R19 2.61498 0.00000 0.00002 0.00000 0.00001 2.61500 R20 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R21 7.07411 0.00000 -0.00042 0.00002 -0.00040 7.07371 R22 5.92279 0.00000 -0.00056 0.00007 -0.00048 5.92230 R23 7.11116 0.00000 -0.00083 -0.00014 -0.00096 7.11020 R24 5.97020 0.00000 -0.00132 -0.00008 -0.00140 5.96880 R25 2.61490 0.00000 0.00001 -0.00001 0.00000 2.61490 R26 2.05402 0.00000 -0.00001 0.00001 0.00000 2.05402 R27 7.13646 0.00000 -0.00060 -0.00014 -0.00073 7.13573 R28 7.07425 0.00000 -0.00046 0.00000 -0.00046 7.07379 R29 5.99448 0.00000 -0.00032 0.00003 -0.00030 5.99419 R30 5.91876 0.00000 -0.00067 0.00021 -0.00046 5.91830 R31 2.63866 0.00000 0.00000 -0.00001 -0.00001 2.63865 R32 2.66217 0.00000 -0.00001 -0.00001 -0.00002 2.66216 R33 2.05442 0.00000 -0.00001 0.00000 0.00000 2.05442 R34 2.61386 0.00000 0.00001 -0.00001 0.00001 2.61386 R35 2.05463 0.00000 -0.00001 0.00000 0.00000 2.05463 R36 2.61370 0.00000 0.00001 -0.00001 0.00000 2.61370 R37 2.05462 0.00000 -0.00001 0.00000 0.00000 2.05462 R38 2.73658 0.00000 -0.00001 0.00001 0.00000 2.73658 R39 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R40 6.18511 0.00000 -0.00089 0.00010 -0.00080 6.18431 R41 6.20528 0.00000 -0.00080 -0.00019 -0.00098 6.20429 R42 5.99671 0.00000 -0.00082 -0.00013 -0.00095 5.99576 R43 5.92313 0.00000 -0.00065 0.00002 -0.00064 5.92249 R44 2.73660 0.00000 -0.00001 0.00002 0.00001 2.73661 R45 2.70241 0.00000 -0.00001 0.00000 -0.00002 2.70240 R46 6.16983 0.00000 -0.00102 -0.00011 -0.00112 6.16870 R47 5.91845 0.00000 -0.00058 0.00026 -0.00032 5.91813 R48 6.18486 0.00000 -0.00082 0.00014 -0.00069 6.18417 R49 5.96678 0.00000 -0.00106 0.00008 -0.00098 5.96579 R50 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 R51 2.57036 0.00000 0.00000 0.00000 0.00000 2.57036 R52 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R53 7.11121 0.00000 -0.00084 -0.00014 -0.00098 7.11023 R54 5.96709 0.00000 -0.00113 0.00002 -0.00111 5.96598 R55 7.02933 0.00000 -0.00004 0.00018 0.00013 7.02946 R56 5.85762 0.00001 0.00023 0.00058 0.00082 5.85844 R57 2.70090 0.00000 -0.00001 0.00000 -0.00001 2.70089 R58 2.56936 0.00000 0.00001 0.00000 0.00001 2.56937 R59 2.05262 0.00000 -0.00002 0.00000 -0.00002 2.05261 R60 7.02953 0.00000 -0.00010 0.00014 0.00004 7.02957 R61 5.87926 0.00000 -0.00047 0.00025 -0.00023 5.87903 R62 7.07666 0.00000 0.00016 -0.00016 0.00000 7.07667 R63 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R64 2.05294 0.00000 -0.00001 0.00000 -0.00001 2.05293 R65 2.56891 0.00000 0.00001 0.00000 0.00001 2.56891 R66 2.05294 0.00000 -0.00001 0.00000 0.00000 2.05294 R67 2.69567 0.00000 -0.00003 0.00002 0.00000 2.69567 R68 2.05120 0.00000 0.00000 0.00000 -0.00001 2.05119 R69 2.69598 0.00000 -0.00001 0.00001 0.00000 2.69598 R70 2.05132 0.00000 0.00000 0.00000 -0.00001 2.05131 R71 6.13349 0.00001 0.00045 0.00040 0.00085 6.13433 R72 5.97037 0.00000 -0.00136 -0.00011 -0.00147 5.96890 R73 6.16980 0.00000 -0.00101 -0.00010 -0.00111 6.16869 R74 5.87925 0.00000 -0.00046 0.00025 -0.00021 5.87904 R75 5.85772 0.00001 0.00020 0.00057 0.00077 5.85848 R76 6.13377 0.00001 0.00037 0.00034 0.00071 6.13448 R77 2.05107 0.00000 0.00000 0.00000 -0.00001 2.05106 R78 2.05104 0.00000 0.00000 0.00000 -0.00001 2.05103 R79 7.07626 0.00000 0.00028 -0.00009 0.00019 7.07645 R80 2.05442 0.00000 -0.00001 0.00000 0.00000 2.05442 R81 2.63881 0.00000 0.00001 -0.00001 0.00000 2.63881 R82 2.63867 0.00000 0.00000 -0.00001 -0.00001 2.63865 R83 2.74057 0.00000 0.00001 0.00001 0.00002 2.74058 R84 2.66194 0.00000 -0.00002 -0.00001 -0.00002 2.66192 R85 2.66217 0.00000 -0.00001 -0.00001 -0.00002 2.66216 R86 2.74062 0.00000 0.00001 0.00001 0.00001 2.74063 R87 2.63981 0.00000 0.00000 -0.00001 -0.00001 2.63981 R88 2.66310 0.00000 0.00000 -0.00001 -0.00001 2.66309 R89 2.61386 0.00000 0.00001 -0.00001 0.00001 2.61386 R90 2.05463 0.00000 -0.00001 0.00000 0.00000 2.05463 R91 2.61370 0.00000 0.00001 -0.00001 0.00000 2.61370 R92 2.05462 0.00000 -0.00001 0.00000 -0.00001 2.05462 R93 2.63975 0.00000 0.00000 -0.00001 -0.00001 2.63973 R94 2.66313 0.00000 0.00000 0.00000 0.00000 2.66312 R95 2.05385 0.00000 -0.00002 0.00000 -0.00002 2.05384 R96 2.61498 0.00000 0.00002 0.00000 0.00002 2.61500 R97 2.05400 0.00000 0.00000 0.00001 0.00000 2.05400 R98 2.61490 0.00000 0.00001 -0.00001 0.00000 2.61490 R99 2.05402 0.00000 -0.00001 0.00001 0.00000 2.05402 R100 2.73658 0.00000 -0.00001 0.00001 0.00000 2.73658 R101 2.70122 0.00000 0.00000 0.00000 0.00000 2.70122 R102 2.73660 0.00000 -0.00001 0.00002 0.00001 2.73661 R103 2.70090 0.00000 -0.00001 0.00000 -0.00001 2.70089 R104 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R105 2.56897 0.00000 0.00000 0.00000 0.00000 2.56896 R106 2.05294 0.00000 -0.00001 0.00000 -0.00001 2.05293 R107 2.70241 0.00000 -0.00001 0.00000 -0.00002 2.70240 R108 2.56891 0.00000 0.00001 0.00000 0.00001 2.56891 R109 2.05294 0.00000 -0.00001 0.00000 0.00000 2.05294 R110 2.57036 0.00000 0.00000 0.00000 0.00000 2.57036 R111 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R112 2.56936 0.00000 0.00001 0.00000 0.00001 2.56937 R113 2.05262 0.00000 -0.00002 0.00000 -0.00002 2.05261 R114 2.69567 0.00000 -0.00003 0.00002 -0.00001 2.69567 R115 2.05107 0.00000 0.00000 0.00000 -0.00001 2.05106 R116 2.69598 0.00000 -0.00001 0.00001 0.00000 2.69598 R117 2.05104 0.00000 0.00000 0.00000 -0.00001 2.05103 R118 2.05120 0.00000 0.00000 0.00000 -0.00001 2.05119 R119 2.05132 0.00000 0.00000 0.00000 -0.00001 2.05131 A1 2.07906 0.00000 -0.00003 0.00001 -0.00002 2.07905 A2 2.07861 0.00000 0.00000 0.00000 0.00000 2.07860 A3 2.12549 0.00000 0.00003 -0.00001 0.00002 2.12551 A4 2.07900 0.00000 -0.00002 0.00000 -0.00002 2.07899 A5 2.13029 0.00000 0.00001 -0.00001 0.00000 2.13029 A6 2.07389 0.00000 0.00001 0.00001 0.00002 2.07391 A7 2.13028 0.00000 0.00001 -0.00001 0.00000 2.13028 A8 2.07903 0.00000 -0.00002 0.00001 -0.00001 2.07901 A9 2.07388 0.00000 0.00001 0.00000 0.00001 2.07389 A10 2.07760 0.00000 -0.00001 0.00001 0.00000 2.07760 A11 2.07189 0.00000 -0.00001 0.00001 0.00000 2.07189 A12 2.13370 0.00000 0.00001 -0.00002 0.00000 2.13370 A13 2.12540 0.00000 -0.00001 -0.00001 -0.00002 2.12538 A14 2.07296 0.00000 0.00001 0.00001 0.00002 2.07298 A15 2.08481 0.00000 0.00000 0.00001 0.00000 2.08481 A16 2.12519 0.00000 0.00000 -0.00001 -0.00001 2.12518 A17 2.07376 0.00000 0.00001 0.00001 0.00002 2.07378 A18 2.08421 0.00000 -0.00001 0.00000 -0.00001 2.08420 A19 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 A20 2.07196 0.00000 -0.00002 0.00001 -0.00001 2.07195 A21 2.13363 0.00000 0.00002 -0.00001 0.00000 2.13363 A22 2.12765 0.00000 0.00001 -0.00001 0.00000 2.12765 A23 2.07778 0.00000 -0.00001 0.00000 -0.00001 2.07778 A24 2.07776 0.00000 -0.00001 0.00001 0.00000 2.07776 A25 2.12741 0.00000 0.00001 -0.00001 -0.00001 2.12740 A26 2.07286 0.00000 0.00002 0.00001 0.00002 2.07288 A27 2.08292 0.00000 -0.00002 0.00001 -0.00002 2.08290 A28 2.12736 0.00000 0.00001 -0.00001 0.00000 2.12736 A29 2.07284 0.00000 0.00003 0.00000 0.00002 2.07286 A30 2.08298 0.00000 -0.00003 0.00002 -0.00002 2.08296 A31 2.08444 0.00000 -0.00002 0.00001 0.00000 2.08443 A32 2.13057 0.00000 0.00001 -0.00001 0.00000 2.13057 A33 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 A34 2.08410 0.00000 0.00000 0.00001 0.00001 2.08410 A35 2.13082 0.00000 0.00002 0.00000 0.00001 2.13083 A36 2.06827 0.00000 -0.00002 0.00000 -0.00002 2.06825 A37 2.08354 0.00000 0.00001 0.00000 0.00001 2.08355 A38 2.13336 0.00000 -0.00002 0.00000 -0.00002 2.13334 A39 2.06628 0.00000 0.00001 0.00000 0.00001 2.06629 A40 2.11054 0.00000 -0.00002 0.00000 -0.00002 2.11052 A41 2.06620 0.00000 0.00000 0.00001 0.00001 2.06620 A42 2.10644 0.00000 0.00002 -0.00001 0.00001 2.10645 A43 2.08368 0.00000 0.00000 0.00001 0.00001 2.08368 A44 2.13318 0.00000 -0.00001 -0.00002 -0.00003 2.13316 A45 2.06633 0.00000 0.00001 0.00001 0.00002 2.06635 A46 2.11030 0.00000 0.00002 -0.00001 0.00001 2.11031 A47 2.06335 0.00000 0.00003 0.00001 0.00004 2.06338 A48 2.10950 0.00000 -0.00004 0.00000 -0.00004 2.10946 A49 2.11253 0.00000 -0.00002 0.00000 -0.00001 2.11251 A50 2.06473 0.00000 0.00001 0.00000 0.00001 2.06474 A51 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A52 2.11208 0.00000 0.00001 -0.00001 0.00000 2.11208 A53 2.06495 0.00000 0.00001 0.00000 0.00001 2.06496 A54 2.10616 0.00000 -0.00002 0.00001 -0.00001 2.10615 A55 2.10482 0.00000 0.00000 0.00001 0.00001 2.10483 A56 2.09757 0.00000 -0.00001 -0.00002 -0.00004 2.09754 A57 2.08079 0.00000 0.00001 0.00001 0.00003 2.08082 A58 2.10468 0.00000 0.00002 0.00000 0.00001 2.10470 A59 2.09465 0.00000 0.00004 -0.00003 0.00001 2.09466 A60 2.08385 0.00000 -0.00006 0.00003 -0.00002 2.08382 A61 2.10456 0.00000 -0.00001 0.00000 -0.00001 2.10455 A62 2.09718 0.00000 0.00000 -0.00001 -0.00002 2.09716 A63 2.08144 0.00000 0.00002 0.00001 0.00003 2.08147 A64 2.10416 0.00000 0.00000 0.00000 0.00000 2.10417 A65 2.09737 0.00000 0.00002 -0.00001 0.00000 2.09737 A66 2.08165 0.00000 -0.00002 0.00001 0.00000 2.08165 A67 2.07778 0.00000 -0.00001 0.00000 -0.00001 2.07778 A68 2.07776 0.00000 -0.00001 0.00001 0.00000 2.07776 A69 2.12765 0.00000 0.00001 -0.00001 0.00000 2.12765 A70 2.07759 0.00000 -0.00001 0.00001 0.00000 2.07759 A71 2.13371 0.00000 0.00001 -0.00002 -0.00001 2.13370 A72 2.07189 0.00000 -0.00001 0.00001 0.00000 2.07189 A73 2.13363 0.00000 0.00002 -0.00001 0.00001 2.13363 A74 2.07760 0.00000 0.00000 0.00000 0.00000 2.07760 A75 2.07195 0.00000 -0.00002 0.00001 -0.00001 2.07195 A76 2.07901 0.00000 -0.00002 0.00000 -0.00002 2.07899 A77 2.07389 0.00000 0.00001 0.00001 0.00002 2.07391 A78 2.13029 0.00000 0.00001 -0.00001 0.00000 2.13029 A79 2.12741 0.00000 0.00000 -0.00001 -0.00001 2.12740 A80 2.07286 0.00000 0.00002 0.00001 0.00002 2.07288 A81 2.08292 0.00000 -0.00002 0.00001 -0.00002 2.08290 A82 2.12736 0.00000 0.00001 -0.00001 0.00000 2.12736 A83 2.07284 0.00000 0.00003 0.00000 0.00002 2.07287 A84 2.08298 0.00000 -0.00003 0.00002 -0.00002 2.08296 A85 2.07902 0.00000 -0.00002 0.00001 -0.00001 2.07901 A86 2.07388 0.00000 0.00001 0.00000 0.00001 2.07390 A87 2.13028 0.00000 0.00001 -0.00001 0.00000 2.13028 A88 2.12549 0.00000 0.00003 -0.00001 0.00002 2.12552 A89 2.07906 0.00000 -0.00003 0.00001 -0.00002 2.07905 A90 2.07861 0.00000 0.00000 0.00000 0.00000 2.07860 A91 2.12540 0.00000 -0.00001 -0.00001 -0.00002 2.12538 A92 2.07296 0.00000 0.00001 0.00001 0.00002 2.07298 A93 2.08481 0.00000 0.00000 0.00001 0.00000 2.08481 A94 2.12519 0.00000 0.00001 -0.00001 -0.00001 2.12518 A95 2.07377 0.00000 0.00000 0.00001 0.00002 2.07378 A96 2.08421 0.00000 -0.00001 0.00000 -0.00001 2.08420 A97 2.08354 0.00000 0.00001 0.00000 0.00001 2.08355 A98 2.13336 0.00000 -0.00002 0.00000 -0.00002 2.13334 A99 2.06628 0.00000 0.00001 0.00000 0.00001 2.06629 A100 2.08368 0.00000 0.00000 0.00001 0.00001 2.08368 A101 2.13318 0.00000 -0.00001 -0.00002 -0.00003 2.13316 A102 2.06632 0.00000 0.00001 0.00001 0.00002 2.06634 A103 2.08444 0.00000 -0.00002 0.00001 0.00000 2.08443 A104 2.13058 0.00000 0.00001 -0.00001 0.00000 2.13057 A105 2.06817 0.00000 0.00000 0.00000 0.00001 2.06818 A106 2.11253 0.00000 -0.00002 0.00000 -0.00001 2.11251 A107 2.06473 0.00000 0.00001 0.00000 0.00001 2.06474 A108 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A109 2.08410 0.00000 0.00000 0.00001 0.00001 2.08410 A110 2.13081 0.00000 0.00002 0.00000 0.00002 2.13083 A111 2.06828 0.00000 -0.00002 0.00000 -0.00002 2.06825 A112 2.11208 0.00000 0.00001 -0.00001 0.00000 2.11208 A113 2.06495 0.00000 0.00001 0.00000 0.00001 2.06496 A114 2.10615 0.00000 -0.00002 0.00001 -0.00001 2.10615 A115 2.11054 0.00000 -0.00002 0.00000 -0.00002 2.11052 A116 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 A117 2.10644 0.00000 0.00002 -0.00001 0.00001 2.10645 A118 2.11030 0.00000 0.00002 -0.00001 0.00001 2.11031 A119 2.06335 0.00000 0.00003 0.00001 0.00004 2.06338 A120 2.10950 0.00000 -0.00004 0.00000 -0.00004 2.10946 A121 2.10457 0.00000 -0.00001 0.00000 -0.00001 2.10455 A122 2.09718 0.00000 0.00000 -0.00001 -0.00002 2.09716 A123 2.08144 0.00000 0.00002 0.00001 0.00003 2.08147 A124 2.10416 0.00000 0.00000 0.00000 0.00000 2.10417 A125 2.09737 0.00000 0.00002 -0.00001 0.00000 2.09737 A126 2.08165 0.00000 -0.00002 0.00001 0.00000 2.08165 A127 2.10482 0.00000 0.00000 0.00001 0.00001 2.10483 A128 2.09757 0.00000 -0.00001 -0.00002 -0.00004 2.09754 A129 2.08079 0.00000 0.00001 0.00001 0.00003 2.08082 A130 2.10468 0.00000 0.00002 0.00000 0.00001 2.10470 A131 2.09465 0.00000 0.00004 -0.00003 0.00000 2.09466 A132 2.08384 0.00000 -0.00005 0.00004 -0.00002 2.08382 D1 3.13772 0.00000 0.00020 0.00000 0.00020 3.13792 D2 -0.00256 0.00000 0.00019 -0.00002 0.00017 -0.00239 D3 0.00295 0.00000 0.00013 -0.00001 0.00012 0.00307 D4 -3.13733 0.00000 0.00012 -0.00003 0.00009 -3.13724 D5 0.00350 0.00000 -0.00026 -0.00004 -0.00031 0.00319 D6 -3.13650 0.00000 -0.00023 -0.00004 -0.00027 -3.13677 D7 3.13826 0.00000 -0.00019 -0.00003 -0.00022 3.13804 D8 -0.00173 0.00000 -0.00016 -0.00003 -0.00019 -0.00192 D9 -0.00157 0.00000 -0.00003 0.00004 0.00001 -0.00156 D10 -3.14131 0.00000 -0.00006 0.00003 -0.00003 -3.14134 D11 3.13875 0.00000 -0.00001 0.00006 0.00004 3.13879 D12 -0.00099 0.00000 -0.00004 0.00005 0.00000 -0.00098 D13 3.13831 0.00000 0.00015 0.00002 0.00016 3.13847 D14 0.00290 0.00000 0.00017 0.00000 0.00017 0.00307 D15 -0.00197 0.00000 0.00013 0.00000 0.00013 -0.00185 D16 -3.13738 0.00000 0.00016 -0.00002 0.00014 -3.13724 D17 -3.13663 0.00000 -0.00009 -0.00003 -0.00012 -3.13675 D18 -0.00155 0.00000 -0.00009 -0.00007 -0.00017 -0.00172 D19 0.00337 0.00000 -0.00013 -0.00003 -0.00015 0.00322 D20 3.13845 0.00000 -0.00013 -0.00008 -0.00020 3.13825 D21 -0.00087 0.00000 0.00008 0.00004 0.00012 -0.00075 D22 3.13841 0.00000 0.00012 0.00005 0.00016 3.13858 D23 -3.14092 0.00000 0.00011 0.00005 0.00016 -3.14076 D24 -0.00164 0.00000 0.00015 0.00005 0.00020 -0.00144 D25 -0.00102 0.00000 -0.00005 -0.00003 -0.00007 -0.00109 D26 -3.14112 0.00000 -0.00007 -0.00003 -0.00011 -3.14123 D27 3.13865 0.00000 -0.00002 -0.00001 -0.00003 3.13862 D28 -0.00145 0.00000 -0.00004 -0.00002 -0.00006 -0.00152 D29 0.00221 0.00000 -0.00005 -0.00004 -0.00009 0.00212 D30 -3.14007 0.00000 -0.00004 -0.00004 -0.00008 -3.14015 D31 -3.13746 0.00000 -0.00008 -0.00005 -0.00014 -3.13760 D32 0.00345 0.00000 -0.00007 -0.00005 -0.00012 0.00332 D33 0.00368 0.00000 -0.00012 -0.00005 -0.00017 0.00351 D34 -3.13813 0.00000 -0.00018 -0.00006 -0.00024 -3.13838 D35 3.13904 0.00000 -0.00015 -0.00003 -0.00018 3.13887 D36 -0.00277 0.00000 -0.00020 -0.00005 -0.00025 -0.00302 D37 -0.00230 0.00000 -0.00001 -0.00001 -0.00002 -0.00232 D38 3.13779 0.00000 0.00009 -0.00003 0.00006 3.13784 D39 -3.13734 0.00000 -0.00001 0.00004 0.00003 -3.13731 D40 0.00274 0.00000 0.00009 0.00001 0.00011 0.00285 D41 0.00223 0.00000 0.00002 -0.00002 0.00001 0.00224 D42 -3.14085 0.00000 0.00005 -0.00001 0.00004 -3.14081 D43 -3.13697 0.00000 -0.00002 -0.00002 -0.00004 -3.13700 D44 0.00313 0.00000 0.00001 -0.00001 0.00000 0.00314 D45 -0.00115 0.00000 -0.00003 -0.00003 -0.00007 -0.00122 D46 -3.14134 0.00000 -0.00005 -0.00002 -0.00007 -3.14141 D47 3.13806 0.00000 0.00000 -0.00003 -0.00003 3.13803 D48 -0.00213 0.00000 -0.00001 -0.00002 -0.00003 -0.00217 D49 -0.00053 0.00000 0.00006 -0.00001 0.00006 -0.00047 D50 3.14009 0.00000 0.00008 0.00001 0.00009 3.14018 D51 -3.14144 0.00000 0.00005 -0.00001 0.00004 -3.14139 D52 -0.00081 0.00000 0.00007 0.00001 0.00007 -0.00074 D53 0.00225 0.00000 -0.00010 -0.00001 -0.00011 0.00214 D54 -3.13793 0.00000 -0.00014 0.00001 -0.00013 -3.13806 D55 -3.14075 0.00000 -0.00009 -0.00001 -0.00010 -3.14085 D56 0.00225 0.00000 -0.00013 0.00000 -0.00013 0.00212 D57 -0.00054 0.00000 0.00013 0.00003 0.00016 -0.00039 D58 3.13969 0.00000 0.00017 0.00001 0.00018 3.13987 D59 -3.14068 0.00000 0.00003 0.00005 0.00008 -3.14060 D60 -0.00044 0.00000 0.00007 0.00003 0.00010 -0.00034 D61 -3.13685 0.00000 -0.00027 0.00002 -0.00024 -3.13709 D62 -0.00109 0.00000 -0.00028 0.00001 -0.00026 -0.00136 D63 0.00325 0.00000 -0.00016 0.00000 -0.00016 0.00309 D64 3.13900 0.00000 -0.00018 -0.00001 -0.00018 3.13882 D65 -0.00242 0.00000 0.00002 0.00005 0.00007 -0.00235 D66 3.14010 0.00000 0.00001 0.00003 0.00005 3.14015 D67 3.13938 0.00000 0.00008 0.00007 0.00015 3.13953 D68 -0.00128 0.00000 0.00007 0.00005 0.00012 -0.00116 D69 -3.14123 0.00000 0.00002 -0.00002 0.00000 -3.14123 D70 0.00934 0.00000 -0.00005 -0.00006 -0.00011 0.00923 D71 0.00015 0.00000 -0.00003 -0.00004 -0.00007 0.00007 D72 -3.13247 0.00000 -0.00011 -0.00008 -0.00018 -3.13265 D73 3.13853 0.00000 0.00009 -0.00003 0.00006 3.13858 D74 -0.00274 0.00000 0.00008 -0.00005 0.00003 -0.00271 D75 -0.00167 0.00000 0.00005 -0.00002 0.00003 -0.00164 D76 3.14025 0.00000 0.00004 -0.00003 0.00001 3.14025 D77 -0.00395 0.00000 0.00014 -0.00005 0.00009 -0.00386 D78 -3.14117 0.00000 0.00012 -0.00003 0.00009 -3.14107 D79 -3.13956 0.00000 0.00016 -0.00004 0.00011 -3.13945 D80 0.00640 0.00000 0.00013 -0.00002 0.00012 0.00652 D81 -3.13986 0.00000 -0.00007 -0.00004 -0.00010 -3.13997 D82 0.00193 0.00000 -0.00005 -0.00003 -0.00008 0.00186 D83 0.00077 0.00000 -0.00005 -0.00002 -0.00007 0.00070 D84 -3.14062 0.00000 -0.00003 -0.00001 -0.00005 -3.14067 D85 0.00151 0.00000 -0.00002 0.00000 -0.00002 0.00149 D86 3.14144 0.00000 -0.00004 0.00000 -0.00005 3.14140 D87 3.13388 0.00000 0.00006 0.00004 0.00009 3.13398 D88 -0.00937 0.00000 0.00003 0.00004 0.00007 -0.00930 D89 0.00107 0.00000 -0.00007 -0.00004 -0.00011 0.00096 D90 -3.14152 0.00000 -0.00008 0.00001 -0.00007 -3.14158 D91 -3.14085 0.00000 -0.00006 -0.00002 -0.00008 -3.14093 D92 -0.00026 0.00000 -0.00006 0.00002 -0.00004 -0.00029 D93 0.00087 0.00000 0.00000 -0.00002 -0.00002 0.00085 D94 -3.14126 0.00000 0.00002 0.00000 0.00002 -3.14124 D95 -3.14093 0.00000 -0.00002 -0.00003 -0.00005 -3.14098 D96 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D97 -0.00206 0.00000 0.00003 0.00003 0.00007 -0.00199 D98 3.14007 0.00000 0.00001 0.00002 0.00003 3.14010 D99 3.14118 0.00000 0.00006 0.00003 0.00009 3.14128 D100 0.00013 0.00000 0.00004 0.00002 0.00006 0.00018 D101 0.00178 0.00000 -0.00002 0.00007 0.00005 0.00183 D102 -3.13883 0.00000 -0.00002 0.00003 0.00001 -3.13882 D103 3.13902 0.00000 0.00000 0.00005 0.00004 3.13907 D104 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D105 3.14114 0.00000 0.00007 0.00003 0.00010 3.14124 D106 0.00148 0.00000 0.00004 0.00002 0.00005 0.00154 D107 0.00104 0.00000 0.00004 0.00002 0.00006 0.00110 D108 -3.13861 0.00000 0.00001 0.00001 0.00001 -3.13860 D109 -0.00312 0.00000 -0.00002 0.00001 -0.00001 -0.00313 D110 3.14086 0.00000 -0.00005 0.00001 -0.00005 3.14081 D111 3.13698 0.00000 0.00001 0.00002 0.00003 3.13701 D112 -0.00223 0.00000 -0.00002 0.00001 -0.00001 -0.00224 D113 0.00155 0.00000 0.00004 -0.00004 0.00000 0.00155 D114 -3.13874 0.00000 0.00001 -0.00006 -0.00005 -3.13879 D115 3.14127 0.00000 0.00007 -0.00002 0.00005 3.14132 D116 0.00099 0.00000 0.00004 -0.00005 0.00000 0.00098 D117 3.13742 0.00000 0.00009 0.00006 0.00015 3.13758 D118 -0.00347 0.00000 0.00008 0.00005 0.00014 -0.00334 D119 -0.00224 0.00000 0.00006 0.00005 0.00011 -0.00213 D120 3.14005 0.00000 0.00005 0.00004 0.00009 3.14014 D121 -3.13807 0.00000 0.00000 0.00003 0.00003 -3.13804 D122 0.00213 0.00000 0.00001 0.00002 0.00003 0.00216 D123 0.00114 0.00000 0.00004 0.00003 0.00007 0.00121 D124 3.14134 0.00000 0.00005 0.00002 0.00007 3.14141 D125 0.00083 0.00000 -0.00007 -0.00004 -0.00011 0.00073 D126 3.14090 0.00000 -0.00011 -0.00004 -0.00015 3.14075 D127 -3.13846 0.00000 -0.00010 -0.00004 -0.00014 -3.13860 D128 0.00161 0.00000 -0.00014 -0.00005 -0.00018 0.00142 D129 -0.00296 0.00000 -0.00013 0.00001 -0.00012 -0.00308 D130 -3.13772 0.00000 -0.00020 0.00000 -0.00020 -3.13792 D131 3.13728 0.00000 -0.00011 0.00004 -0.00007 3.13722 D132 0.00253 0.00000 -0.00018 0.00003 -0.00015 0.00237 D133 0.00202 0.00000 -0.00014 0.00000 -0.00015 0.00187 D134 3.13740 0.00000 -0.00016 0.00001 -0.00015 3.13725 D135 -3.13823 0.00000 -0.00017 -0.00003 -0.00020 -3.13843 D136 -0.00285 0.00000 -0.00019 -0.00001 -0.00020 -0.00304 D137 0.00055 0.00000 -0.00007 0.00000 -0.00007 0.00049 D138 -3.14006 0.00000 -0.00008 -0.00001 -0.00010 -3.14016 D139 3.14144 0.00000 -0.00006 0.00001 -0.00005 3.14139 D140 0.00083 0.00000 -0.00007 -0.00001 -0.00008 0.00075 D141 -0.00222 0.00000 0.00009 0.00000 0.00010 -0.00213 D142 3.13797 0.00000 0.00013 -0.00002 0.00011 3.13808 D143 3.14077 0.00000 0.00008 0.00001 0.00010 3.14086 D144 -0.00222 0.00000 0.00012 -0.00001 0.00011 -0.00211 D145 0.00177 0.00000 0.00015 0.00002 0.00017 0.00194 D146 3.13653 0.00000 0.00022 0.00004 0.00026 3.13679 D147 -3.13824 0.00000 0.00019 0.00003 0.00021 -3.13802 D148 -0.00348 0.00000 0.00026 0.00004 0.00030 -0.00318 D149 -0.00332 0.00000 0.00011 0.00002 0.00013 -0.00319 D150 -3.13841 0.00000 0.00012 0.00007 0.00019 -3.13823 D151 3.13670 0.00000 0.00007 0.00002 0.00009 3.13678 D152 0.00160 0.00000 0.00008 0.00007 0.00014 0.00175 D153 -0.00373 0.00000 0.00014 0.00005 0.00019 -0.00354 D154 3.13806 0.00000 0.00020 0.00007 0.00027 3.13834 D155 -3.13908 0.00000 0.00015 0.00004 0.00019 -3.13888 D156 0.00272 0.00000 0.00022 0.00006 0.00027 0.00299 D157 0.00226 0.00000 0.00002 0.00002 0.00004 0.00230 D158 -3.13785 0.00000 -0.00007 0.00004 -0.00003 -3.13788 D159 3.13732 0.00000 0.00002 -0.00003 -0.00002 3.13730 D160 -0.00280 0.00000 -0.00008 -0.00001 -0.00008 -0.00288 D161 0.00054 0.00000 -0.00013 -0.00003 -0.00015 0.00038 D162 3.14070 0.00000 -0.00004 -0.00005 -0.00009 3.14061 D163 -3.13971 0.00000 -0.00016 -0.00001 -0.00017 -3.13988 D164 0.00045 0.00000 -0.00007 -0.00004 -0.00011 0.00035 D165 -3.13856 0.00000 -0.00008 0.00004 -0.00004 -3.13860 D166 0.00272 0.00000 -0.00007 0.00005 -0.00002 0.00270 D167 0.00165 0.00000 -0.00004 0.00002 -0.00002 0.00162 D168 -3.14026 0.00000 -0.00003 0.00003 0.00000 -3.14026 D169 0.00244 0.00000 -0.00003 -0.00005 -0.00008 0.00236 D170 -3.13934 0.00000 -0.00009 -0.00007 -0.00016 -3.13951 D171 -3.14009 0.00000 -0.00001 -0.00004 -0.00005 -3.14014 D172 0.00131 0.00000 -0.00008 -0.00006 -0.00013 0.00118 D173 3.13983 0.00000 0.00007 0.00004 0.00012 3.13995 D174 -0.00195 0.00000 0.00005 0.00003 0.00008 -0.00187 D175 -0.00079 0.00000 0.00006 0.00002 0.00008 -0.00071 D176 3.14061 0.00000 0.00004 0.00001 0.00005 3.14066 D177 3.13689 0.00000 0.00025 -0.00003 0.00022 3.13711 D178 0.00111 0.00000 0.00027 -0.00002 0.00026 0.00137 D179 -0.00324 0.00000 0.00016 0.00000 0.00016 -0.00308 D180 -3.13902 0.00000 0.00018 0.00001 0.00019 -3.13882 D181 -0.00106 0.00000 0.00007 0.00003 0.00011 -0.00096 D182 3.14153 0.00000 0.00007 -0.00001 0.00006 3.14159 D183 3.14085 0.00000 0.00006 0.00002 0.00008 3.14093 D184 0.00026 0.00000 0.00006 -0.00002 0.00004 0.00029 D185 3.14123 0.00000 -0.00002 0.00002 0.00000 3.14123 D186 -0.00936 0.00000 0.00005 0.00006 0.00012 -0.00925 D187 -0.00016 0.00000 0.00004 0.00004 0.00008 -0.00008 D188 3.13243 0.00000 0.00012 0.00008 0.00020 3.13263 D189 -0.00087 0.00000 0.00000 0.00002 0.00002 -0.00085 D190 3.14127 0.00000 -0.00002 0.00000 -0.00002 3.14125 D191 3.14092 0.00000 0.00002 0.00003 0.00005 3.14097 D192 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D193 0.00392 0.00000 -0.00014 0.00006 -0.00008 0.00385 D194 3.14114 0.00000 -0.00011 0.00003 -0.00008 3.14106 D195 3.13957 0.00000 -0.00016 0.00004 -0.00011 3.13945 D196 -0.00640 0.00000 -0.00013 0.00002 -0.00012 -0.00652 D197 -0.00151 0.00000 0.00002 0.00000 0.00002 -0.00149 D198 -3.14145 0.00000 0.00004 0.00001 0.00005 -3.14140 D199 -3.13387 0.00000 -0.00006 -0.00004 -0.00010 -3.13397 D200 0.00938 0.00000 -0.00004 -0.00004 -0.00007 0.00931 D201 0.00207 0.00000 -0.00004 -0.00004 -0.00007 0.00199 D202 -3.14116 0.00000 -0.00006 -0.00004 -0.00010 -3.14127 D203 -3.14007 0.00000 -0.00002 -0.00002 -0.00003 -3.14010 D204 -0.00012 0.00000 -0.00004 -0.00002 -0.00006 -0.00018 D205 -0.00176 0.00000 0.00002 -0.00008 -0.00006 -0.00182 D206 -3.13901 0.00000 0.00000 -0.00005 -0.00005 -3.13906 D207 3.13884 0.00000 0.00002 -0.00003 -0.00001 3.13883 D208 0.00160 0.00000 0.00000 0.00000 -0.00001 0.00159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.122329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3969 -DE/DX = 0.0 ! ! R4 R(1,45) 3.7499 -DE/DX = 0.0 ! ! R5 R(1,47) 3.7764 -DE/DX = 0.0 ! ! R6 R(1,52) 3.1402 -DE/DX = 0.0 ! ! R7 R(1,54) 3.1732 -DE/DX = 0.0 ! ! R8 R(2,44) 3.2852 -DE/DX = 0.0 ! ! R9 R(2,45) 3.1401 -DE/DX = 0.0 ! ! R10 R(2,47) 3.172 -DE/DX = 0.0 ! ! R11 R(3,5) 1.4502 -DE/DX = 0.0 ! ! R12 R(3,6) 1.4093 -DE/DX = 0.0 ! ! R13 R(3,54) 3.2836 -DE/DX = 0.0 ! ! R14 R(4,7) 1.4093 -DE/DX = 0.0 ! ! R15 R(4,8) 1.4503 -DE/DX = 0.0 ! ! R16 R(4,52) 3.2853 -DE/DX = 0.0 ! ! R17 R(5,9) 1.3964 -DE/DX = 0.0 ! ! R18 R(5,10) 1.4086 -DE/DX = 0.0 ! ! R19 R(6,14) 1.3838 -DE/DX = 0.0 ! ! R20 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R21 R(6,47) 3.7435 -DE/DX = 0.0 ! ! R22 R(6,54) 3.1342 -DE/DX = 0.0 ! ! R23 R(6,59) 3.7631 -DE/DX = 0.0 ! ! R24 R(6,67) 3.1593 -DE/DX = 0.0 ! ! R25 R(7,12) 1.3837 -DE/DX = 0.0 ! ! R26 R(7,13) 1.0869 -DE/DX = 0.0 ! ! R27 R(7,45) 3.7765 -DE/DX = 0.0 ! ! R28 R(7,46) 3.7435 -DE/DX = 0.0 ! ! R29 R(7,52) 3.1721 -DE/DX = 0.0 ! ! R30 R(7,58) 3.1321 -DE/DX = 0.0 ! ! R31 R(8,9) 1.3963 -DE/DX = 0.0 ! ! R32 R(8,11) 1.4088 -DE/DX = 0.0 ! ! R33 R(9,16) 1.0872 -DE/DX = 0.0 ! ! R34 R(10,20) 1.3832 -DE/DX = 0.0 ! ! R35 R(10,22) 1.0873 -DE/DX = 0.0 ! ! R36 R(11,17) 1.3831 -DE/DX = 0.0 ! ! R37 R(11,18) 1.0873 -DE/DX = 0.0 ! ! R38 R(12,17) 1.4481 -DE/DX = 0.0 ! ! R39 R(12,19) 1.4299 -DE/DX = 0.0 ! ! R40 R(12,58) 3.273 -DE/DX = 0.0 ! ! R41 R(13,41) 3.2837 -DE/DX = 0.0 ! ! R42 R(13,45) 3.1733 -DE/DX = 0.0 ! ! R43 R(13,46) 3.1344 -DE/DX = 0.0 ! ! R44 R(14,20) 1.4481 -DE/DX = 0.0 ! ! R45 R(14,21) 1.4301 -DE/DX = 0.0 ! ! R46 R(14,67) 3.2649 -DE/DX = 0.0 ! ! R47 R(15,47) 3.1319 -DE/DX = 0.0 ! ! R48 R(15,53) 3.2729 -DE/DX = 0.0 ! ! R49 R(15,59) 3.1575 -DE/DX = 0.0 ! ! R50 R(17,23) 1.4294 -DE/DX = 0.0 ! ! R51 R(19,26) 1.3602 -DE/DX = 0.0 ! ! R52 R(19,27) 1.0861 -DE/DX = 0.0 ! ! R53 R(19,46) 3.7631 -DE/DX = 0.0 ! ! R54 R(19,58) 3.1576 -DE/DX = 0.0 ! ! R55 R(19,60) 3.7198 -DE/DX = 0.0 ! ! R56 R(19,68) 3.0997 -DE/DX = 0.0 ! ! R57 R(20,24) 1.4293 -DE/DX = 0.0 ! ! R58 R(21,25) 1.3596 -DE/DX = 0.0 ! ! R59 R(21,28) 1.0862 -DE/DX = 0.0 ! ! R60 R(21,59) 3.7199 -DE/DX = 0.0 ! ! R61 R(21,67) 3.1112 -DE/DX = 0.0 ! ! R62 R(21,72) 3.7448 -DE/DX = 0.0 ! ! R63 R(23,30) 1.3594 -DE/DX = 0.0 ! ! R64 R(23,31) 1.0864 -DE/DX = 0.0 ! ! R65 R(24,29) 1.3594 -DE/DX = 0.0 ! ! R66 R(24,32) 1.0864 -DE/DX = 0.0 ! ! R67 R(25,29) 1.4265 -DE/DX = 0.0 ! ! R68 R(25,33) 1.0854 -DE/DX = 0.0 ! ! R69 R(26,30) 1.4267 -DE/DX = 0.0 ! ! R70 R(26,34) 1.0855 -DE/DX = 0.0 ! ! R71 R(26,68) 3.2457 -DE/DX = 0.0 ! ! R72 R(27,46) 3.1594 -DE/DX = 0.0 ! ! R73 R(27,56) 3.2649 -DE/DX = 0.0 ! ! R74 R(27,60) 3.1112 -DE/DX = 0.0 ! ! R75 R(28,59) 3.0998 -DE/DX = 0.0 ! ! R76 R(28,66) 3.2458 -DE/DX = 0.0 ! ! R77 R(29,35) 1.0854 -DE/DX = 0.0 ! ! R78 R(30,36) 1.0854 -DE/DX = 0.0 ! ! R79 R(34,60) 3.7446 -DE/DX = 0.0 ! ! R80 R(37,38) 1.0872 -DE/DX = 0.0 ! ! R81 R(37,39) 1.3964 -DE/DX = 0.0 ! ! R82 R(37,40) 1.3963 -DE/DX = 0.0 ! ! R83 R(39,41) 1.4502 -DE/DX = 0.0 ! ! R84 R(39,42) 1.4086 -DE/DX = 0.0 ! ! R85 R(40,43) 1.4088 -DE/DX = 0.0 ! ! R86 R(40,44) 1.4503 -DE/DX = 0.0 ! ! R87 R(41,45) 1.3969 -DE/DX = 0.0 ! ! R88 R(41,46) 1.4093 -DE/DX = 0.0 ! ! R89 R(42,50) 1.3832 -DE/DX = 0.0 ! ! R90 R(42,51) 1.0873 -DE/DX = 0.0 ! ! R91 R(43,48) 1.3831 -DE/DX = 0.0 ! ! R92 R(43,49) 1.0873 -DE/DX = 0.0 ! ! R93 R(44,45) 1.3969 -DE/DX = 0.0 ! ! R94 R(44,47) 1.4093 -DE/DX = 0.0 ! ! R95 R(45,52) 1.0869 -DE/DX = 0.0 ! ! R96 R(46,56) 1.3838 -DE/DX = 0.0 ! ! R97 R(46,58) 1.0869 -DE/DX = 0.0 ! ! R98 R(47,53) 1.3837 -DE/DX = 0.0 ! ! R99 R(47,54) 1.0869 -DE/DX = 0.0 ! ! R100 R(48,53) 1.4481 -DE/DX = 0.0 ! ! R101 R(48,55) 1.4294 -DE/DX = 0.0 ! ! R102 R(50,56) 1.4481 -DE/DX = 0.0 ! ! R103 R(50,57) 1.4293 -DE/DX = 0.0 ! ! R104 R(53,59) 1.4299 -DE/DX = 0.0 ! ! R105 R(55,62) 1.3594 -DE/DX = 0.0 ! ! R106 R(55,63) 1.0864 -DE/DX = 0.0 ! ! R107 R(56,60) 1.4301 -DE/DX = 0.0 ! ! R108 R(57,61) 1.3594 -DE/DX = 0.0 ! ! R109 R(57,64) 1.0864 -DE/DX = 0.0 ! ! R110 R(59,66) 1.3602 -DE/DX = 0.0 ! ! R111 R(59,67) 1.0861 -DE/DX = 0.0 ! ! R112 R(60,65) 1.3596 -DE/DX = 0.0 ! ! R113 R(60,68) 1.0862 -DE/DX = 0.0 ! ! R114 R(61,65) 1.4265 -DE/DX = 0.0 ! ! R115 R(61,69) 1.0854 -DE/DX = 0.0 ! ! R116 R(62,66) 1.4267 -DE/DX = 0.0 ! ! R117 R(62,70) 1.0854 -DE/DX = 0.0 ! ! R118 R(65,71) 1.0854 -DE/DX = 0.0 ! ! R119 R(66,72) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1216 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0955 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7818 -DE/DX = 0.0 ! ! A4 A(1,3,5) 119.1182 -DE/DX = 0.0 ! ! A5 A(1,3,6) 122.0566 -DE/DX = 0.0 ! ! A6 A(5,3,6) 118.8251 -DE/DX = 0.0 ! ! A7 A(1,4,7) 122.0559 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.1195 -DE/DX = 0.0 ! ! A9 A(7,4,8) 118.8246 -DE/DX = 0.0 ! ! A10 A(3,5,9) 119.0375 -DE/DX = 0.0 ! ! A11 A(3,5,10) 118.7104 -DE/DX = 0.0 ! ! A12 A(9,5,10) 122.252 -DE/DX = 0.0 ! ! A13 A(3,6,14) 121.7765 -DE/DX = 0.0 ! ! A14 A(3,6,15) 118.7719 -DE/DX = 0.0 ! ! A15 A(14,6,15) 119.4507 -DE/DX = 0.0 ! ! A16 A(4,7,12) 121.7647 -DE/DX = 0.0 ! ! A17 A(4,7,13) 118.8179 -DE/DX = 0.0 ! ! A18 A(12,7,13) 119.4164 -DE/DX = 0.0 ! ! A19 A(4,8,9) 119.0376 -DE/DX = 0.0 ! ! A20 A(4,8,11) 118.7143 -DE/DX = 0.0 ! ! A21 A(9,8,11) 122.2479 -DE/DX = 0.0 ! ! A22 A(5,9,8) 121.9052 -DE/DX = 0.0 ! ! A23 A(5,9,16) 119.0481 -DE/DX = 0.0 ! ! A24 A(8,9,16) 119.0467 -DE/DX = 0.0 ! ! A25 A(5,10,20) 121.8916 -DE/DX = 0.0 ! ! A26 A(5,10,22) 118.766 -DE/DX = 0.0 ! ! A27 A(20,10,22) 119.3423 -DE/DX = 0.0 ! ! A28 A(8,11,17) 121.8887 -DE/DX = 0.0 ! ! A29 A(8,11,18) 118.7651 -DE/DX = 0.0 ! ! A30 A(17,11,18) 119.3461 -DE/DX = 0.0 ! ! A31 A(7,12,17) 119.4294 -DE/DX = 0.0 ! ! A32 A(7,12,19) 122.0729 -DE/DX = 0.0 ! ! A33 A(17,12,19) 118.4977 -DE/DX = 0.0 ! ! A34 A(6,14,20) 119.41 -DE/DX = 0.0 ! ! A35 A(6,14,21) 122.0868 -DE/DX = 0.0 ! ! A36 A(20,14,21) 118.5032 -DE/DX = 0.0 ! ! A37 A(11,17,12) 119.378 -DE/DX = 0.0 ! ! A38 A(11,17,23) 122.2327 -DE/DX = 0.0 ! ! A39 A(12,17,23) 118.3892 -DE/DX = 0.0 ! ! A40 A(12,19,26) 120.9248 -DE/DX = 0.0 ! ! A41 A(12,19,27) 118.3843 -DE/DX = 0.0 ! ! A42 A(26,19,27) 120.6901 -DE/DX = 0.0 ! ! A43 A(10,20,14) 119.3859 -DE/DX = 0.0 ! ! A44 A(10,20,24) 122.2223 -DE/DX = 0.0 ! ! A45 A(14,20,24) 118.3918 -DE/DX = 0.0 ! ! A46 A(14,21,25) 120.9115 -DE/DX = 0.0 ! ! A47 A(14,21,28) 118.221 -DE/DX = 0.0 ! ! A48 A(25,21,28) 120.8654 -DE/DX = 0.0 ! ! A49 A(17,23,30) 121.0388 -DE/DX = 0.0 ! ! A50 A(17,23,31) 118.3003 -DE/DX = 0.0 ! ! A51 A(30,23,31) 120.6608 -DE/DX = 0.0 ! ! A52 A(20,24,29) 121.0135 -DE/DX = 0.0 ! ! A53 A(20,24,32) 118.3127 -DE/DX = 0.0 ! ! A54 A(29,24,32) 120.6738 -DE/DX = 0.0 ! ! A55 A(21,25,29) 120.5973 -DE/DX = 0.0 ! ! A56 A(21,25,33) 120.182 -DE/DX = 0.0 ! ! A57 A(29,25,33) 119.2207 -DE/DX = 0.0 ! ! A58 A(19,26,30) 120.5893 -DE/DX = 0.0 ! ! A59 A(19,26,34) 120.0146 -DE/DX = 0.0 ! ! A60 A(30,26,34) 119.3956 -DE/DX = 0.0 ! ! A61 A(24,29,25) 120.5826 -DE/DX = 0.0 ! ! A62 A(24,29,35) 120.1596 -DE/DX = 0.0 ! ! A63 A(25,29,35) 119.2578 -DE/DX = 0.0 ! ! A64 A(23,30,26) 120.5597 -DE/DX = 0.0 ! ! A65 A(23,30,36) 120.1703 -DE/DX = 0.0 ! ! A66 A(26,30,36) 119.27 -DE/DX = 0.0 ! ! A67 A(38,37,39) 119.0482 -DE/DX = 0.0 ! ! A68 A(38,37,40) 119.0466 -DE/DX = 0.0 ! ! A69 A(39,37,40) 121.9052 -DE/DX = 0.0 ! ! A70 A(37,39,41) 119.0373 -DE/DX = 0.0 ! ! A71 A(37,39,42) 122.2523 -DE/DX = 0.0 ! ! A72 A(41,39,42) 118.7103 -DE/DX = 0.0 ! ! A73 A(37,40,43) 122.2479 -DE/DX = 0.0 ! ! A74 A(37,40,44) 119.0378 -DE/DX = 0.0 ! ! A75 A(43,40,44) 118.7142 -DE/DX = 0.0 ! ! A76 A(39,41,45) 119.1184 -DE/DX = 0.0 ! ! A77 A(39,41,46) 118.8251 -DE/DX = 0.0 ! ! A78 A(45,41,46) 122.0564 -DE/DX = 0.0 ! ! A79 A(39,42,50) 121.8916 -DE/DX = 0.0 ! ! A80 A(39,42,51) 118.766 -DE/DX = 0.0 ! ! A81 A(50,42,51) 119.3423 -DE/DX = 0.0 ! ! A82 A(40,43,48) 121.8887 -DE/DX = 0.0 ! ! A83 A(40,43,49) 118.7651 -DE/DX = 0.0 ! ! A84 A(48,43,49) 119.3461 -DE/DX = 0.0 ! ! A85 A(40,44,45) 119.1192 -DE/DX = 0.0 ! ! A86 A(40,44,47) 118.8248 -DE/DX = 0.0 ! ! A87 A(45,44,47) 122.0559 -DE/DX = 0.0 ! ! A88 A(41,45,44) 121.7819 -DE/DX = 0.0 ! ! A89 A(41,45,52) 119.1216 -DE/DX = 0.0 ! ! A90 A(44,45,52) 119.0954 -DE/DX = 0.0 ! ! A91 A(41,46,56) 121.7767 -DE/DX = 0.0 ! ! A92 A(41,46,58) 118.7718 -DE/DX = 0.0 ! ! A93 A(56,46,58) 119.4505 -DE/DX = 0.0 ! ! A94 A(44,47,53) 121.7644 -DE/DX = 0.0 ! ! A95 A(44,47,54) 118.818 -DE/DX = 0.0 ! ! A96 A(53,47,54) 119.4165 -DE/DX = 0.0 ! ! A97 A(43,48,53) 119.3782 -DE/DX = 0.0 ! ! A98 A(43,48,55) 122.2325 -DE/DX = 0.0 ! ! A99 A(53,48,55) 118.3893 -DE/DX = 0.0 ! ! A100 A(42,50,56) 119.386 -DE/DX = 0.0 ! ! A101 A(42,50,57) 122.2224 -DE/DX = 0.0 ! ! A102 A(56,50,57) 118.3916 -DE/DX = 0.0 ! ! A103 A(47,53,48) 119.4294 -DE/DX = 0.0 ! ! A104 A(47,53,59) 122.073 -DE/DX = 0.0 ! ! A105 A(48,53,59) 118.4976 -DE/DX = 0.0 ! ! A106 A(48,55,62) 121.0388 -DE/DX = 0.0 ! ! A107 A(48,55,63) 118.3003 -DE/DX = 0.0 ! ! A108 A(62,55,63) 120.6609 -DE/DX = 0.0 ! ! A109 A(46,56,50) 119.4099 -DE/DX = 0.0 ! ! A110 A(46,56,60) 122.0866 -DE/DX = 0.0 ! ! A111 A(50,56,60) 118.5035 -DE/DX = 0.0 ! ! A112 A(50,57,61) 121.0135 -DE/DX = 0.0 ! ! A113 A(50,57,64) 118.3127 -DE/DX = 0.0 ! ! A114 A(61,57,64) 120.6738 -DE/DX = 0.0 ! ! A115 A(53,59,66) 120.9248 -DE/DX = 0.0 ! ! A116 A(53,59,67) 118.3842 -DE/DX = 0.0 ! ! A117 A(66,59,67) 120.6902 -DE/DX = 0.0 ! ! A118 A(56,60,65) 120.9113 -DE/DX = 0.0 ! ! A119 A(56,60,68) 118.221 -DE/DX = 0.0 ! ! A120 A(65,60,68) 120.8656 -DE/DX = 0.0 ! ! A121 A(57,61,65) 120.5827 -DE/DX = 0.0 ! ! A122 A(57,61,69) 120.1595 -DE/DX = 0.0 ! ! A123 A(65,61,69) 119.2577 -DE/DX = 0.0 ! ! A124 A(55,62,66) 120.5596 -DE/DX = 0.0 ! ! A125 A(55,62,70) 120.1704 -DE/DX = 0.0 ! ! A126 A(66,62,70) 119.27 -DE/DX = 0.0 ! ! A127 A(60,65,61) 120.5972 -DE/DX = 0.0 ! ! A128 A(60,65,71) 120.1821 -DE/DX = 0.0 ! ! A129 A(61,65,71) 119.2206 -DE/DX = 0.0 ! ! A130 A(59,66,62) 120.5894 -DE/DX = 0.0 ! ! A131 A(59,66,72) 120.0149 -DE/DX = 0.0 ! ! A132 A(62,66,72) 119.3952 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 179.778 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -0.1467 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) 0.1691 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) -179.7556 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) 0.2003 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.7083 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 179.8093 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -0.0993 -DE/DX = 0.0 ! ! D9 D(1,3,5,9) -0.0902 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) -179.9837 -DE/DX = 0.0 ! ! D11 D(6,3,5,9) 179.8369 -DE/DX = 0.0 ! ! D12 D(6,3,5,10) -0.0565 -DE/DX = 0.0 ! ! D13 D(1,3,6,14) 179.8119 -DE/DX = 0.0 ! ! D14 D(1,3,6,15) 0.1663 -DE/DX = 0.0 ! ! D15 D(5,3,6,14) -0.1131 -DE/DX = 0.0 ! ! D16 D(5,3,6,15) -179.7587 -DE/DX = 0.0 ! ! D17 D(1,4,7,12) -179.7157 -DE/DX = 0.0 ! ! D18 D(1,4,7,13) -0.0888 -DE/DX = 0.0 ! ! D19 D(8,4,7,12) 0.1932 -DE/DX = 0.0 ! ! D20 D(8,4,7,13) 179.8201 -DE/DX = 0.0 ! ! D21 D(1,4,8,9) -0.05 -DE/DX = 0.0 ! ! D22 D(1,4,8,11) 179.8178 -DE/DX = 0.0 ! ! D23 D(7,4,8,9) -179.9616 -DE/DX = 0.0 ! ! D24 D(7,4,8,11) -0.0938 -DE/DX = 0.0 ! ! D25 D(3,5,9,8) -0.0582 -DE/DX = 0.0 ! ! D26 D(3,5,9,16) -179.9728 -DE/DX = 0.0 ! ! D27 D(10,5,9,8) 179.8313 -DE/DX = 0.0 ! ! D28 D(10,5,9,16) -0.0833 -DE/DX = 0.0 ! ! D29 D(3,5,10,20) 0.1266 -DE/DX = 0.0 ! ! D30 D(3,5,10,22) -179.9126 -DE/DX = 0.0 ! ! D31 D(9,5,10,20) -179.7633 -DE/DX = 0.0 ! ! D32 D(9,5,10,22) 0.1975 -DE/DX = 0.0 ! ! D33 D(3,6,14,20) 0.2107 -DE/DX = 0.0 ! ! D34 D(3,6,14,21) -179.8018 -DE/DX = 0.0 ! ! D35 D(15,6,14,20) 179.854 -DE/DX = 0.0 ! ! D36 D(15,6,14,21) -0.1586 -DE/DX = 0.0 ! ! D37 D(4,7,12,17) -0.1316 -DE/DX = 0.0 ! ! D38 D(4,7,12,19) 179.7818 -DE/DX = 0.0 ! ! D39 D(13,7,12,17) -179.7563 -DE/DX = 0.0 ! ! D40 D(13,7,12,19) 0.1571 -DE/DX = 0.0 ! ! D41 D(4,8,9,5) 0.128 -DE/DX = 0.0 ! ! D42 D(4,8,9,16) -179.9575 -DE/DX = 0.0 ! ! D43 D(11,8,9,5) -179.735 -DE/DX = 0.0 ! ! D44 D(11,8,9,16) 0.1796 -DE/DX = 0.0 ! ! D45 D(4,8,11,17) -0.066 -DE/DX = 0.0 ! ! D46 D(4,8,11,18) -179.9856 -DE/DX = 0.0 ! ! D47 D(9,8,11,17) 179.7973 -DE/DX = 0.0 ! ! D48 D(9,8,11,18) -0.1223 -DE/DX = 0.0 ! ! D49 D(5,10,20,14) -0.0304 -DE/DX = 0.0 ! ! D50 D(5,10,20,24) 179.914 -DE/DX = 0.0 ! ! D51 D(22,10,20,14) -179.991 -DE/DX = 0.0 ! ! D52 D(22,10,20,24) -0.0466 -DE/DX = 0.0 ! ! D53 D(8,11,17,12) 0.1291 -DE/DX = 0.0 ! ! D54 D(8,11,17,23) -179.7901 -DE/DX = 0.0 ! ! D55 D(18,11,17,12) -179.9517 -DE/DX = 0.0 ! ! D56 D(18,11,17,23) 0.129 -DE/DX = 0.0 ! ! D57 D(7,12,17,11) -0.0311 -DE/DX = 0.0 ! ! D58 D(7,12,17,23) 179.8912 -DE/DX = 0.0 ! ! D59 D(19,12,17,11) -179.9477 -DE/DX = 0.0 ! ! D60 D(19,12,17,23) -0.0253 -DE/DX = 0.0 ! ! D61 D(7,12,19,26) -179.7281 -DE/DX = 0.0 ! ! D62 D(7,12,19,27) -0.0627 -DE/DX = 0.0 ! ! D63 D(17,12,19,26) 0.1861 -DE/DX = 0.0 ! ! D64 D(17,12,19,27) 179.8515 -DE/DX = 0.0 ! ! D65 D(6,14,20,10) -0.1388 -DE/DX = 0.0 ! ! D66 D(6,14,20,24) 179.9146 -DE/DX = 0.0 ! ! D67 D(21,14,20,10) 179.8733 -DE/DX = 0.0 ! ! D68 D(21,14,20,24) -0.0733 -DE/DX = 0.0 ! ! D69 D(6,14,21,25) -179.9792 -DE/DX = 0.0 ! ! D70 D(6,14,21,28) 0.5353 -DE/DX = 0.0 ! ! D71 D(20,14,21,25) 0.0084 -DE/DX = 0.0 ! ! D72 D(20,14,21,28) -179.4771 -DE/DX = 0.0 ! ! D73 D(11,17,23,30) 179.8244 -DE/DX = 0.0 ! ! D74 D(11,17,23,31) -0.157 -DE/DX = 0.0 ! ! D75 D(12,17,23,30) -0.0956 -DE/DX = 0.0 ! ! D76 D(12,17,23,31) 179.923 -DE/DX = 0.0 ! ! D77 D(12,19,26,30) -0.2261 -DE/DX = 0.0 ! ! D78 D(12,19,26,34) -179.9757 -DE/DX = 0.0 ! ! D79 D(27,19,26,30) -179.8838 -DE/DX = 0.0 ! ! D80 D(27,19,26,34) 0.3666 -DE/DX = 0.0 ! ! D81 D(10,20,24,29) -179.9009 -DE/DX = 0.0 ! ! D82 D(10,20,24,32) 0.1108 -DE/DX = 0.0 ! ! D83 D(14,20,24,29) 0.0441 -DE/DX = 0.0 ! ! D84 D(14,20,24,32) -179.9443 -DE/DX = 0.0 ! ! D85 D(14,21,25,29) 0.0865 -DE/DX = 0.0 ! ! D86 D(14,21,25,33) 179.9913 -DE/DX = 0.0 ! ! D87 D(28,21,25,29) 179.5583 -DE/DX = 0.0 ! ! D88 D(28,21,25,33) -0.5369 -DE/DX = 0.0 ! ! D89 D(17,23,30,26) 0.0615 -DE/DX = 0.0 ! ! D90 D(17,23,30,36) -179.9956 -DE/DX = 0.0 ! ! D91 D(31,23,30,26) -179.9575 -DE/DX = 0.0 ! ! D92 D(31,23,30,36) -0.0146 -DE/DX = 0.0 ! ! D93 D(20,24,29,25) 0.05 -DE/DX = 0.0 ! ! D94 D(20,24,29,35) -179.981 -DE/DX = 0.0 ! ! D95 D(32,24,29,25) -179.962 -DE/DX = 0.0 ! ! D96 D(32,24,29,35) 0.007 -DE/DX = 0.0 ! ! D97 D(21,25,29,24) -0.1177 -DE/DX = 0.0 ! ! D98 D(21,25,29,35) 179.913 -DE/DX = 0.0 ! ! D99 D(33,25,29,24) 179.9765 -DE/DX = 0.0 ! ! D100 D(33,25,29,35) 0.0072 -DE/DX = 0.0 ! ! D101 D(19,26,30,23) 0.1018 -DE/DX = 0.0 ! ! D102 D(19,26,30,36) -179.8416 -DE/DX = 0.0 ! ! D103 D(34,26,30,23) 179.8529 -DE/DX = 0.0 ! ! D104 D(34,26,30,36) -0.0905 -DE/DX = 0.0 ! ! D105 D(38,37,39,41) 179.974 -DE/DX = 0.0 ! ! D106 D(38,37,39,42) 0.085 -DE/DX = 0.0 ! ! D107 D(40,37,39,41) 0.0598 -DE/DX = 0.0 ! ! D108 D(40,37,39,42) -179.8292 -DE/DX = 0.0 ! ! D109 D(38,37,40,43) -0.1788 -DE/DX = 0.0 ! ! D110 D(38,37,40,44) 179.958 -DE/DX = 0.0 ! ! D111 D(39,37,40,43) 179.7355 -DE/DX = 0.0 ! ! D112 D(39,37,40,44) -0.1277 -DE/DX = 0.0 ! ! D113 D(37,39,41,45) 0.0888 -DE/DX = 0.0 ! ! D114 D(37,39,41,46) -179.8365 -DE/DX = 0.0 ! ! D115 D(42,39,41,45) 179.9818 -DE/DX = 0.0 ! ! D116 D(42,39,41,46) 0.0565 -DE/DX = 0.0 ! ! D117 D(37,39,42,50) 179.761 -DE/DX = 0.0 ! ! D118 D(37,39,42,51) -0.1989 -DE/DX = 0.0 ! ! D119 D(41,39,42,50) -0.1284 -DE/DX = 0.0 ! ! D120 D(41,39,42,51) 179.9117 -DE/DX = 0.0 ! ! D121 D(37,40,43,48) -179.7982 -DE/DX = 0.0 ! ! D122 D(37,40,43,49) 0.1221 -DE/DX = 0.0 ! ! D123 D(44,40,43,48) 0.0654 -DE/DX = 0.0 ! ! D124 D(44,40,43,49) 179.9857 -DE/DX = 0.0 ! ! D125 D(37,40,44,45) 0.0478 -DE/DX = 0.0 ! ! D126 D(37,40,44,47) 179.9601 -DE/DX = 0.0 ! ! D127 D(43,40,44,45) -179.8203 -DE/DX = 0.0 ! ! D128 D(43,40,44,47) 0.092 -DE/DX = 0.0 ! ! D129 D(39,41,45,44) -0.1697 -DE/DX = 0.0 ! ! D130 D(39,41,45,52) -179.7781 -DE/DX = 0.0 ! ! D131 D(46,41,45,44) 179.7531 -DE/DX = 0.0 ! ! D132 D(46,41,45,52) 0.1447 -DE/DX = 0.0 ! ! D133 D(39,41,46,56) 0.1157 -DE/DX = 0.0 ! ! D134 D(39,41,46,58) 179.76 -DE/DX = 0.0 ! ! D135 D(45,41,46,56) -179.8073 -DE/DX = 0.0 ! ! D136 D(45,41,46,58) -0.163 -DE/DX = 0.0 ! ! D137 D(39,42,50,56) 0.0317 -DE/DX = 0.0 ! ! D138 D(39,42,50,57) -179.9122 -DE/DX = 0.0 ! ! D139 D(51,42,50,56) 179.9913 -DE/DX = 0.0 ! ! D140 D(51,42,50,57) 0.0475 -DE/DX = 0.0 ! ! D141 D(40,43,48,53) -0.1275 -DE/DX = 0.0 ! ! D142 D(40,43,48,55) 179.7924 -DE/DX = 0.0 ! ! D143 D(49,43,48,53) 179.9527 -DE/DX = 0.0 ! ! D144 D(49,43,48,55) -0.1274 -DE/DX = 0.0 ! ! D145 D(40,44,45,41) 0.1017 -DE/DX = 0.0 ! ! D146 D(40,44,45,52) 179.7102 -DE/DX = 0.0 ! ! D147 D(47,44,45,41) -179.8076 -DE/DX = 0.0 ! ! D148 D(47,44,45,52) -0.1991 -DE/DX = 0.0 ! ! D149 D(40,44,47,53) -0.19 -DE/DX = 0.0 ! ! D150 D(40,44,47,54) -179.8177 -DE/DX = 0.0 ! ! D151 D(45,44,47,53) 179.7195 -DE/DX = 0.0 ! ! D152 D(45,44,47,54) 0.0919 -DE/DX = 0.0 ! ! D153 D(41,46,56,50) -0.2139 -DE/DX = 0.0 ! ! D154 D(41,46,56,60) 179.7976 -DE/DX = 0.0 ! ! D155 D(58,46,56,50) -179.8559 -DE/DX = 0.0 ! ! D156 D(58,46,56,60) 0.1557 -DE/DX = 0.0 ! ! D157 D(44,47,53,48) 0.1295 -DE/DX = 0.0 ! ! D158 D(44,47,53,59) -179.7857 -DE/DX = 0.0 ! ! D159 D(54,47,53,48) 179.755 -DE/DX = 0.0 ! ! D160 D(54,47,53,59) -0.1602 -DE/DX = 0.0 ! ! D161 D(43,48,53,47) 0.0308 -DE/DX = 0.0 ! ! D162 D(43,48,53,59) 179.949 -DE/DX = 0.0 ! ! D163 D(55,48,53,47) -179.8922 -DE/DX = 0.0 ! ! D164 D(55,48,53,59) 0.026 -DE/DX = 0.0 ! ! D165 D(43,48,55,62) -179.8263 -DE/DX = 0.0 ! ! D166 D(43,48,55,63) 0.1558 -DE/DX = 0.0 ! ! D167 D(53,48,55,62) 0.0943 -DE/DX = 0.0 ! ! D168 D(53,48,55,63) -179.9235 -DE/DX = 0.0 ! ! D169 D(42,50,56,46) 0.14 -DE/DX = 0.0 ! ! D170 D(42,50,56,60) -179.8711 -DE/DX = 0.0 ! ! D171 D(57,50,56,46) -179.914 -DE/DX = 0.0 ! ! D172 D(57,50,56,60) 0.0749 -DE/DX = 0.0 ! ! D173 D(42,50,57,61) 179.8993 -DE/DX = 0.0 ! ! D174 D(42,50,57,64) -0.1119 -DE/DX = 0.0 ! ! D175 D(56,50,57,61) -0.0452 -DE/DX = 0.0 ! ! D176 D(56,50,57,64) 179.9437 -DE/DX = 0.0 ! ! D177 D(47,53,59,66) 179.7304 -DE/DX = 0.0 ! ! D178 D(47,53,59,67) 0.0636 -DE/DX = 0.0 ! ! D179 D(48,53,59,66) -0.1856 -DE/DX = 0.0 ! ! D180 D(48,53,59,67) -179.8523 -DE/DX = 0.0 ! ! D181 D(48,55,62,66) -0.061 -DE/DX = 0.0 ! ! D182 D(48,55,62,70) 179.9963 -DE/DX = 0.0 ! ! D183 D(63,55,62,66) 179.9573 -DE/DX = 0.0 ! ! D184 D(63,55,62,70) 0.0146 -DE/DX = 0.0 ! ! D185 D(46,56,60,65) 179.9791 -DE/DX = 0.0 ! ! D186 D(46,56,60,68) -0.5366 -DE/DX = 0.0 ! ! D187 D(50,56,60,65) -0.0094 -DE/DX = 0.0 ! ! D188 D(50,56,60,68) 179.4749 -DE/DX = 0.0 ! ! D189 D(50,57,61,65) -0.0501 -DE/DX = 0.0 ! ! D190 D(50,57,61,69) 179.9813 -DE/DX = 0.0 ! ! D191 D(64,57,61,65) 179.9613 -DE/DX = 0.0 ! ! D192 D(64,57,61,69) -0.0073 -DE/DX = 0.0 ! ! D193 D(53,59,66,62) 0.2248 -DE/DX = 0.0 ! ! D194 D(53,59,66,72) 179.974 -DE/DX = 0.0 ! ! D195 D(67,59,66,62) 179.8839 -DE/DX = 0.0 ! ! D196 D(67,59,66,72) -0.3669 -DE/DX = 0.0 ! ! D197 D(56,60,65,61) -0.0867 -DE/DX = 0.0 ! ! D198 D(56,60,65,71) -179.9917 -DE/DX = 0.0 ! ! D199 D(68,60,65,61) -179.5573 -DE/DX = 0.0 ! ! D200 D(68,60,65,71) 0.5376 -DE/DX = 0.0 ! ! D201 D(57,61,65,60) 0.1185 -DE/DX = 0.0 ! ! D202 D(57,61,65,71) -179.9755 -DE/DX = 0.0 ! ! D203 D(69,61,65,60) -179.9126 -DE/DX = 0.0 ! ! D204 D(69,61,65,71) -0.0066 -DE/DX = 0.0 ! ! D205 D(55,62,66,59) -0.101 -DE/DX = 0.0 ! ! D206 D(55,62,66,72) -179.8517 -DE/DX = 0.0 ! ! D207 D(70,62,66,59) 179.8422 -DE/DX = 0.0 ! ! D208 D(70,62,66,72) 0.0914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C44H28 Framework group C1[X(C44H28)] Deg. of freedom 210 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986798 -1.421971 -0.720766 2 1 0 0.735478 -0.445050 -1.125377 3 6 0 2.324481 -1.723960 -0.454647 4 6 0 -0.037696 -2.338779 -0.473403 5 6 0 2.659241 -3.025777 0.089800 6 6 0 3.362049 -0.801675 -0.697218 7 6 0 -1.389394 -2.038793 -0.735985 8 6 0 0.296433 -3.640185 0.072479 9 6 0 1.634250 -3.941826 0.335105 10 6 0 4.010763 -3.321068 0.355224 11 6 0 -0.743827 -4.556741 0.322268 12 6 0 -2.400080 -2.949491 -0.483221 13 1 0 -1.639992 -1.062311 -1.142336 14 6 0 4.684910 -1.105565 -0.427844 15 1 0 3.109763 0.175198 -1.101558 16 1 0 1.884957 -4.917597 0.743656 17 6 0 -2.067038 -4.248596 0.063134 18 1 0 -0.494289 -5.532552 0.731731 19 6 0 -3.774039 -2.650401 -0.742833 20 6 0 5.019700 -2.406190 0.113838 21 6 0 5.742509 -0.173309 -0.667510 22 1 0 4.262908 -4.297310 0.762063 23 6 0 -3.128691 -5.171240 0.317845 24 6 0 6.392954 -2.697645 0.382162 25 6 0 7.034435 -0.497282 -0.394364 26 6 0 -4.749410 -3.561349 -0.480338 27 1 0 -4.021968 -1.674661 -1.150290 28 1 0 5.485323 0.803979 -1.065753 29 6 0 7.364724 -1.779108 0.137330 30 6 0 -4.421530 -4.841539 0.057193 31 1 0 -2.877095 -6.145856 0.726522 32 1 0 6.642754 -3.674062 0.787641 33 1 0 7.827943 0.219448 -0.581017 34 1 0 -5.787795 -3.318847 -0.683522 35 1 0 8.403344 -2.015262 0.346010 36 1 0 -5.216650 -5.553045 0.256085 37 6 0 -1.634293 3.941826 -0.335091 38 1 0 -1.885027 4.917586 -0.743654 39 6 0 -2.659263 3.025768 -0.089728 40 6 0 -0.296461 3.640206 -0.072516 41 6 0 -2.324463 1.723980 0.454759 42 6 0 -4.010798 3.321016 -0.355139 43 6 0 0.743775 4.556775 -0.322354 44 6 0 0.037711 2.338813 0.473370 45 6 0 -0.986766 1.422013 0.720830 46 6 0 -3.362004 0.801680 0.697383 47 6 0 1.389428 2.038834 0.735873 48 6 0 2.066999 4.248658 -0.063253 49 1 0 0.494207 5.532578 -0.731818 50 6 0 -5.019705 2.406108 -0.113736 51 1 0 -4.262976 4.297242 -0.761995 52 1 0 -0.735419 0.445113 1.125472 53 6 0 2.400086 2.949556 0.483084 54 1 0 1.640059 1.062346 1.142190 55 6 0 3.128619 5.171337 -0.317970 56 6 0 -4.684871 1.105505 0.427974 57 6 0 -6.392967 2.697501 -0.382082 58 1 0 -3.109689 -0.175162 1.101773 59 6 0 3.774056 2.650512 0.742687 60 6 0 -5.742429 0.173196 0.667614 61 6 0 -7.364700 1.778921 -0.137263 62 6 0 4.421470 4.841683 -0.057318 63 1 0 2.876987 6.145946 -0.726643 64 1 0 -6.642805 3.673903 -0.787573 65 6 0 -7.034363 0.497108 0.394436 66 6 0 4.749393 3.561503 0.480210 67 1 0 4.022019 1.674780 1.150143 68 1 0 -5.485201 -0.804086 1.065845 69 1 0 -8.403327 2.015027 -0.345963 70 1 0 5.216565 5.553218 -0.256204 71 1 0 -7.827843 -0.219662 0.581060 72 1 0 5.787787 3.319049 0.683410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959985 0.0554694 0.0357838 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22374 -10.22373 -10.22366 -10.22366 -10.22331 Alpha occ. eigenvalues -- -10.22331 -10.22324 -10.22324 -10.22300 -10.22300 Alpha occ. eigenvalues -- -10.22283 -10.22283 -10.22256 -10.22255 -10.22243 Alpha occ. eigenvalues -- -10.22243 -10.21498 -10.21498 -10.21473 -10.21473 Alpha occ. eigenvalues -- -10.21472 -10.21472 -10.21454 -10.21454 -10.21442 Alpha occ. eigenvalues -- -10.21442 -10.21424 -10.21424 -10.21394 -10.21394 Alpha occ. eigenvalues -- -10.21381 -10.21381 -10.21378 -10.21377 -10.21350 Alpha occ. eigenvalues -- -10.21350 -10.21348 -10.21348 -10.21328 -10.21328 Alpha occ. eigenvalues -- -10.21271 -10.21271 -10.21248 -10.21248 -0.89689 Alpha occ. eigenvalues -- -0.89625 -0.88176 -0.88118 -0.85784 -0.85738 Alpha occ. eigenvalues -- -0.82541 -0.82509 -0.79918 -0.79710 -0.78511 Alpha occ. eigenvalues -- -0.78493 -0.78362 -0.78175 -0.75947 -0.75797 Alpha occ. eigenvalues -- -0.74129 -0.74125 -0.72724 -0.72620 -0.68845 Alpha occ. eigenvalues -- -0.68790 -0.67029 -0.67028 -0.62234 -0.62222 Alpha occ. eigenvalues -- -0.61884 -0.61860 -0.60823 -0.60333 -0.59603 Alpha occ. eigenvalues -- -0.59200 -0.58788 -0.58580 -0.57045 -0.57034 Alpha occ. eigenvalues -- -0.52010 -0.51957 -0.51807 -0.51670 -0.51454 Alpha occ. eigenvalues -- -0.51433 -0.48825 -0.48683 -0.47573 -0.47543 Alpha occ. eigenvalues -- -0.46145 -0.46092 -0.45358 -0.44792 -0.44654 Alpha occ. eigenvalues -- -0.44549 -0.44521 -0.44220 -0.42788 -0.42785 Alpha occ. eigenvalues -- -0.42191 -0.41852 -0.41478 -0.41241 -0.40704 Alpha occ. eigenvalues -- -0.40621 -0.40552 -0.40504 -0.40415 -0.40396 Alpha occ. eigenvalues -- -0.39412 -0.39407 -0.39176 -0.39141 -0.38826 Alpha occ. eigenvalues -- -0.38654 -0.36954 -0.36947 -0.35884 -0.35738 Alpha occ. eigenvalues -- -0.34937 -0.34932 -0.34234 -0.34154 -0.32556 Alpha occ. eigenvalues -- -0.32546 -0.32507 -0.32315 -0.31900 -0.31899 Alpha occ. eigenvalues -- -0.31780 -0.31574 -0.30541 -0.30085 -0.28635 Alpha occ. eigenvalues -- -0.28222 -0.27216 -0.27166 -0.25481 -0.25144 Alpha occ. eigenvalues -- -0.23138 -0.23131 -0.21279 -0.21038 -0.16408 Alpha occ. eigenvalues -- -0.16281 Alpha virt. eigenvalues -- -0.09770 -0.09732 -0.04384 -0.04238 -0.02431 Alpha virt. eigenvalues -- -0.02407 0.00076 0.00477 0.02495 0.02526 Alpha virt. eigenvalues -- 0.02804 0.03540 0.03883 0.04970 0.08917 Alpha virt. eigenvalues -- 0.08961 0.09250 0.09304 0.09928 0.10109 Alpha virt. eigenvalues -- 0.10321 0.10724 0.11908 0.12438 0.12528 Alpha virt. eigenvalues -- 0.12665 0.13252 0.13501 0.14272 0.15039 Alpha virt. eigenvalues -- 0.15058 0.15293 0.15513 0.15594 0.16448 Alpha virt. eigenvalues -- 0.17112 0.17334 0.17515 0.17832 0.18224 Alpha virt. eigenvalues -- 0.18392 0.18564 0.19192 0.19223 0.19849 Alpha virt. eigenvalues -- 0.20536 0.21600 0.21827 0.22242 0.22996 Alpha virt. eigenvalues -- 0.23029 0.23577 0.24717 0.24923 0.25074 Alpha virt. eigenvalues -- 0.25134 0.27093 0.27115 0.28018 0.28126 Alpha virt. eigenvalues -- 0.29605 0.29755 0.30407 0.30471 0.30931 Alpha virt. eigenvalues -- 0.31077 0.31266 0.31435 0.32954 0.33083 Alpha virt. eigenvalues -- 0.33202 0.33221 0.33796 0.34145 0.35548 Alpha virt. eigenvalues -- 0.35801 0.37962 0.37996 0.40666 0.40679 Alpha virt. eigenvalues -- 0.43400 0.43915 0.45015 0.45022 0.46059 Alpha virt. eigenvalues -- 0.46077 0.49686 0.49765 0.50599 0.50858 Alpha virt. eigenvalues -- 0.51026 0.51053 0.52251 0.52888 0.53136 Alpha virt. eigenvalues -- 0.53306 0.53911 0.54457 0.55307 0.55326 Alpha virt. eigenvalues -- 0.55452 0.55893 0.57261 0.57950 0.58094 Alpha virt. eigenvalues -- 0.58173 0.58334 0.58339 0.58765 0.58811 Alpha virt. eigenvalues -- 0.59385 0.59721 0.60059 0.60433 0.60862 Alpha virt. eigenvalues -- 0.61529 0.61608 0.61756 0.62035 0.62109 Alpha virt. eigenvalues -- 0.62217 0.62295 0.62790 0.63052 0.63067 Alpha virt. eigenvalues -- 0.63279 0.63851 0.63863 0.64057 0.64311 Alpha virt. eigenvalues -- 0.64325 0.64413 0.64469 0.64524 0.64805 Alpha virt. eigenvalues -- 0.64873 0.65317 0.65392 0.65562 0.65626 Alpha virt. eigenvalues -- 0.66244 0.66262 0.66482 0.66657 0.66792 Alpha virt. eigenvalues -- 0.66875 0.67088 0.67201 0.67410 0.67590 Alpha virt. eigenvalues -- 0.67591 0.68976 0.68987 0.69718 0.69792 Alpha virt. eigenvalues -- 0.70525 0.70564 0.71231 0.72398 0.72526 Alpha virt. eigenvalues -- 0.73153 0.74854 0.74979 0.75305 0.75576 Alpha virt. eigenvalues -- 0.76400 0.77296 0.77612 0.79615 0.80359 Alpha virt. eigenvalues -- 0.81497 0.81853 0.82054 0.82523 0.83541 Alpha virt. eigenvalues -- 0.84011 0.84442 0.84590 0.84854 0.85012 Alpha virt. eigenvalues -- 0.85026 0.85417 0.85429 0.86038 0.86205 Alpha virt. eigenvalues -- 0.86265 0.86435 0.86509 0.86804 0.86911 Alpha virt. eigenvalues -- 0.87120 0.87268 0.87473 0.87535 0.87779 Alpha virt. eigenvalues -- 0.89460 0.90210 0.90295 0.90987 0.91543 Alpha virt. eigenvalues -- 0.92147 0.92537 0.93350 0.93968 0.94505 Alpha virt. eigenvalues -- 0.94742 0.95412 0.95461 0.96272 0.96308 Alpha virt. eigenvalues -- 0.97288 0.98378 0.99192 0.99405 1.01238 Alpha virt. eigenvalues -- 1.01270 1.02799 1.02855 1.03063 1.03712 Alpha virt. eigenvalues -- 1.03849 1.04221 1.04438 1.05154 1.06081 Alpha virt. eigenvalues -- 1.06444 1.07245 1.07940 1.08895 1.09089 Alpha virt. eigenvalues -- 1.09255 1.09648 1.10904 1.11337 1.11878 Alpha virt. eigenvalues -- 1.12355 1.12790 1.13249 1.13439 1.13637 Alpha virt. eigenvalues -- 1.14359 1.14582 1.15821 1.16430 1.18370 Alpha virt. eigenvalues -- 1.18652 1.20643 1.21083 1.21139 1.21307 Alpha virt. eigenvalues -- 1.21490 1.21694 1.21739 1.22025 1.22253 Alpha virt. eigenvalues -- 1.22285 1.23409 1.23455 1.23824 1.23969 Alpha virt. eigenvalues -- 1.24667 1.24678 1.25103 1.25573 1.25826 Alpha virt. eigenvalues -- 1.26646 1.26840 1.26862 1.27758 1.28115 Alpha virt. eigenvalues -- 1.29110 1.30082 1.31153 1.31203 1.32471 Alpha virt. eigenvalues -- 1.32653 1.32923 1.32999 1.34172 1.34214 Alpha virt. eigenvalues -- 1.34500 1.34514 1.34651 1.34787 1.34892 Alpha virt. eigenvalues -- 1.34923 1.34998 1.35216 1.35426 1.35631 Alpha virt. eigenvalues -- 1.38117 1.38175 1.39833 1.40539 1.40604 Alpha virt. eigenvalues -- 1.40679 1.40736 1.40776 1.40904 1.41063 Alpha virt. eigenvalues -- 1.43193 1.43446 1.43778 1.43905 1.45034 Alpha virt. eigenvalues -- 1.45182 1.45863 1.47031 1.49779 1.50493 Alpha virt. eigenvalues -- 1.51892 1.53821 1.54497 1.55416 1.56444 Alpha virt. eigenvalues -- 1.56610 1.58647 1.58883 1.60313 1.60588 Alpha virt. eigenvalues -- 1.61553 1.63329 1.63564 1.64873 1.65182 Alpha virt. eigenvalues -- 1.65659 1.66953 1.66980 1.67010 1.67455 Alpha virt. eigenvalues -- 1.67637 1.67858 1.74577 1.74921 1.75590 Alpha virt. eigenvalues -- 1.75714 1.76030 1.76202 1.77128 1.77155 Alpha virt. eigenvalues -- 1.78013 1.78202 1.79190 1.79294 1.81596 Alpha virt. eigenvalues -- 1.81623 1.82537 1.82653 1.83020 1.83182 Alpha virt. eigenvalues -- 1.83276 1.83848 1.84240 1.84827 1.85230 Alpha virt. eigenvalues -- 1.85728 1.86577 1.87109 1.88391 1.88742 Alpha virt. eigenvalues -- 1.88873 1.89168 1.89194 1.89251 1.90299 Alpha virt. eigenvalues -- 1.90415 1.91178 1.91255 1.91474 1.92123 Alpha virt. eigenvalues -- 1.92328 1.92497 1.92896 1.94315 1.94328 Alpha virt. eigenvalues -- 1.94605 1.94648 1.95777 1.95947 1.96032 Alpha virt. eigenvalues -- 1.96953 1.97549 1.97747 1.98034 2.00579 Alpha virt. eigenvalues -- 2.00893 2.00973 2.01018 2.01273 2.01283 Alpha virt. eigenvalues -- 2.02387 2.02506 2.02589 2.02713 2.03141 Alpha virt. eigenvalues -- 2.03191 2.03954 2.04600 2.05938 2.05993 Alpha virt. eigenvalues -- 2.06223 2.06846 2.07326 2.07534 2.08260 Alpha virt. eigenvalues -- 2.08407 2.08797 2.08982 2.10685 2.10801 Alpha virt. eigenvalues -- 2.11069 2.11854 2.13357 2.13517 2.13777 Alpha virt. eigenvalues -- 2.13801 2.16432 2.16997 2.20243 2.20442 Alpha virt. eigenvalues -- 2.20889 2.20924 2.20973 2.21043 2.22889 Alpha virt. eigenvalues -- 2.22921 2.22976 2.23071 2.24757 2.25573 Alpha virt. eigenvalues -- 2.28857 2.28939 2.29273 2.29480 2.29795 Alpha virt. eigenvalues -- 2.30085 2.30558 2.30820 2.31541 2.31629 Alpha virt. eigenvalues -- 2.31993 2.32093 2.32683 2.32804 2.35283 Alpha virt. eigenvalues -- 2.35513 2.36043 2.36079 2.37087 2.37893 Alpha virt. eigenvalues -- 2.38213 2.38242 2.38389 2.38497 2.38703 Alpha virt. eigenvalues -- 2.39345 2.40164 2.40819 2.40860 2.41228 Alpha virt. eigenvalues -- 2.41578 2.41658 2.41664 2.41837 2.42206 Alpha virt. eigenvalues -- 2.44230 2.46150 2.46947 2.47080 2.47206 Alpha virt. eigenvalues -- 2.47735 2.47861 2.48942 2.49080 2.49616 Alpha virt. eigenvalues -- 2.50589 2.51237 2.52133 2.52242 2.53055 Alpha virt. eigenvalues -- 2.53081 2.53213 2.53904 2.54217 2.54417 Alpha virt. eigenvalues -- 2.54950 2.56096 2.56132 2.56845 2.56916 Alpha virt. eigenvalues -- 2.58550 2.58774 2.59842 2.60938 2.60960 Alpha virt. eigenvalues -- 2.61028 2.61508 2.61534 2.61900 2.61915 Alpha virt. eigenvalues -- 2.63109 2.63188 2.63189 2.63465 2.64050 Alpha virt. eigenvalues -- 2.64275 2.64318 2.64343 2.64686 2.64890 Alpha virt. eigenvalues -- 2.64933 2.64953 2.68406 2.68654 2.69021 Alpha virt. eigenvalues -- 2.70094 2.70940 2.71848 2.71903 2.72388 Alpha virt. eigenvalues -- 2.72968 2.73128 2.73362 2.73426 2.75812 Alpha virt. eigenvalues -- 2.76259 2.76291 2.76325 2.76752 2.76763 Alpha virt. eigenvalues -- 2.77961 2.78055 2.79820 2.79935 2.84350 Alpha virt. eigenvalues -- 2.84763 2.86036 2.86379 2.88225 2.88635 Alpha virt. eigenvalues -- 2.89116 2.90177 2.91827 2.92793 2.93247 Alpha virt. eigenvalues -- 2.93273 2.94021 2.94861 2.94889 2.95058 Alpha virt. eigenvalues -- 2.95491 2.97592 2.99991 3.00241 3.00326 Alpha virt. eigenvalues -- 3.00951 3.06188 3.06589 3.07782 3.07957 Alpha virt. eigenvalues -- 3.12255 3.12287 3.13025 3.13053 3.13778 Alpha virt. eigenvalues -- 3.13800 3.18579 3.18819 3.19538 3.19887 Alpha virt. eigenvalues -- 3.24347 3.24380 3.24474 3.24493 3.27223 Alpha virt. eigenvalues -- 3.27334 3.27683 3.28116 3.28780 3.29691 Alpha virt. eigenvalues -- 3.30504 3.30767 3.33436 3.35331 3.35876 Alpha virt. eigenvalues -- 3.37119 3.37671 3.38083 3.42025 3.42034 Alpha virt. eigenvalues -- 3.44568 3.45505 3.45535 3.45925 3.46703 Alpha virt. eigenvalues -- 3.47485 3.49117 3.49544 3.49865 3.50313 Alpha virt. eigenvalues -- 3.56971 3.58040 3.70733 3.71293 3.79533 Alpha virt. eigenvalues -- 3.79898 3.87965 3.88033 3.88818 3.88946 Alpha virt. eigenvalues -- 3.96332 3.96797 3.97093 3.97417 3.97774 Alpha virt. eigenvalues -- 3.98300 3.99366 3.99791 4.01797 4.02093 Alpha virt. eigenvalues -- 4.02676 4.02684 4.02898 4.03320 4.04206 Alpha virt. eigenvalues -- 4.04406 4.05105 4.05981 4.07728 4.08617 Alpha virt. eigenvalues -- 4.12055 4.12471 4.16318 4.16471 4.23515 Alpha virt. eigenvalues -- 4.23706 4.28823 4.28850 4.32147 4.32328 Alpha virt. eigenvalues -- 4.37121 4.37178 4.40301 4.40397 4.46079 Alpha virt. eigenvalues -- 4.46079 4.51465 4.51486 4.68129 4.68163 Alpha virt. eigenvalues -- 4.83994 4.84022 4.95704 4.95751 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.176718 2 H 0.128953 3 C 0.043432 4 C 0.043348 5 C 0.052453 6 C -0.176511 7 C -0.176259 8 C 0.052460 9 C -0.171728 10 C -0.171270 11 C -0.171222 12 C 0.038280 13 H 0.128909 14 C 0.038493 15 H 0.128570 16 H 0.115348 17 C 0.047343 18 H 0.115200 19 C -0.130913 20 C 0.047420 21 C -0.129340 22 H 0.115133 23 C -0.125912 24 C -0.126047 25 C -0.129761 26 C -0.132240 27 H 0.131123 28 H 0.125352 29 C -0.126495 30 C -0.127141 31 H 0.117813 32 H 0.117639 33 H 0.120073 34 H 0.122171 35 H 0.120996 36 H 0.121050 37 C -0.171729 38 H 0.115348 39 C 0.052453 40 C 0.052460 41 C 0.043432 42 C -0.171271 43 C -0.171222 44 C 0.043347 45 C -0.176716 46 C -0.176508 47 C -0.176261 48 C 0.047343 49 H 0.115200 50 C 0.047420 51 H 0.115132 52 H 0.128953 53 C 0.038281 54 H 0.128909 55 C -0.125911 56 C 0.038491 57 C -0.126048 58 H 0.128570 59 C -0.130916 60 C -0.129338 61 C -0.126494 62 C -0.127141 63 H 0.117813 64 H 0.117639 65 C -0.129763 66 C -0.132239 67 H 0.131122 68 H 0.125353 69 H 0.120995 70 H 0.121050 71 H 0.120073 72 H 0.122171 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047765 3 C 0.043432 4 C 0.043348 5 C 0.052453 6 C -0.047941 7 C -0.047350 8 C 0.052460 9 C -0.056380 10 C -0.056137 11 C -0.056022 12 C 0.038280 14 C 0.038493 17 C 0.047343 19 C 0.000210 20 C 0.047420 21 C -0.003989 23 C -0.008099 24 C -0.008408 25 C -0.009687 26 C -0.010069 29 C -0.005499 30 C -0.006091 37 C -0.056381 39 C 0.052453 40 C 0.052460 41 C 0.043432 42 C -0.056139 43 C -0.056022 44 C 0.043347 45 C -0.047764 46 C -0.047937 47 C -0.047352 48 C 0.047343 50 C 0.047420 53 C 0.038281 55 C -0.008099 56 C 0.038491 57 C -0.008409 59 C 0.000206 60 C -0.003985 61 C -0.005499 62 C -0.006091 65 C -0.009690 66 C -0.010068 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 27767.9459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -210.9958 YY= -221.3719 ZZ= -257.8253 XY= 3.1610 XZ= 4.6857 YZ= -16.0957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.0685 YY= 8.6924 ZZ= -27.7609 XY= 3.1610 XZ= 4.6857 YZ= -16.0957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0033 YYY= 0.0010 ZZZ= 0.0001 XYY= 0.0028 XXY= -0.0020 XXZ= -0.0029 XZZ= -0.0007 YZZ= 0.0002 YYZ= -0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21197.0433 YYYY= -12664.7646 ZZZZ= -646.9134 XXXY= 131.4565 XXXZ= 233.7369 YYYX= 63.4051 YYYZ= -494.3565 ZZZX= 6.5447 ZZZY= -22.0640 XXYY= -5718.7879 XXZZ= -4399.9465 YYZZ= -2557.5180 XXYZ= -272.5382 YYXZ= 52.3838 ZZXY= -1.0855 N-N= 4.555518458656D+03 E-N=-1.301812791744D+04 KE= 1.666113036372D+03 1\1\GINC-TITAN01-2015\FOpt\RHSEH1PBE\4-31G**\C44H28\TCC\23-Nov-2015\0\ \# HF/4-31G** opt HSEH1PBE Geom=Connect\\dimero pentaceno 011 HSEH1PBE |4-31G**\\0,1\C,-0.0179667744,-0.1066190381,0.0816801647\H,-0.01818779 85,-0.1439288977,1.1678915281\C,1.2025135898,-0.083777429,-0.597523944 1\C,-1.2384258066,-0.0909066887,-0.5976923571\C,1.2027248742,-0.038899 5948,-2.047075743\C,2.437055171,-0.1045445534,0.0817937606\C,-2.472934 8512,-0.1177665712,0.0814953187\C,-1.2387060205,-0.0475720892,-2.04731 56183\C,-0.0180447183,-0.021654216,-2.7248309331\C,2.4382802068,-0.016 4822534,-2.723210519\C,-2.4743284006,-0.0359319402,-2.7238605385\C,-3. 6784333197,-0.1078300914,-0.5977833389\H,-2.4725852105,-0.153233397,1. 1678558816\C,3.6427496206,-0.0855923404,-0.5970397552\H,2.4358914385,- 0.1421907935,1.1680716834\H,-0.0180855144,0.0115365117,-3.8114752197\C ,-3.6791787334,-0.0659427492,-2.045312481\H,-2.4755004181,-0.003690155 8,-3.8106418853\C,-4.9346730466,-0.1395386605,0.0844712954\C,3.6432628 961,-0.0386446448,-2.0444260651\C,4.8992226073,-0.1106590032,0.0853853 792\H,2.439493252,0.0186176713,-3.8099068902\C,-4.9369852676,-0.058822 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518440939,2.4679404985\C,1.262087739,-2.7383830733,2.4683850003\C,2.46 82661694,-2.7902176527,4.5952310699\H,1.2645377657,-2.8524900764,6.360 5251799\C,-4.8541759871,-2.8176573361,4.5941194523\H,-3.6504647561,-2. 8749019114,6.3596416747\H,-1.192627935,-2.7124169801,1.381918649\C,2.4 675654381,-2.7483102385,3.1477018172\H,1.2617688171,-2.7028796133,1.38 20244963\C,3.7260503088,-2.7973487511,5.274335304\C,-4.8536145838,-2.7 707405995,3.1467323181\C,-6.1117800365,-2.8383098021,5.2729230248\H,-3 .6466975706,-2.7142521593,1.3816621739\C,3.7238280198,-2.716609444,2.4 654887085\C,-6.1100618096,-2.7456244028,2.46426064\C,-7.2816704871,-2. 8137057914,4.5810125207\C,4.8961038099,-2.7637535982,4.5830177686\H,3. 7249009184,-2.830079774,6.360209245\H,-6.1107072025,-2.8744474337,6.35 86929155\C,-7.2808112987,-2.7654291087,3.1553413846\C,4.8951028727,-2. 7217130114,3.1569874736\H,3.7211304001,-2.6827384572,1.379945779\H,-6. 1042835325,-2.7016812678,1.3789634306\H,-8.2289066637,-2.8301760876,5. 1106553413\H,5.8432161432,-2.7696315816,5.1130719448\H,-8.2278115818,- 2.7461224445,2.6252336768\H,5.840450138,-2.6977719235,2.6239947534\\Ve rsion=EM64L-G09RevA.01\State=1-A\HF=-1690.1419316\RMSD=6.387e-09\RMSF= 4.328e-06\Dipole=-0.0000087,0.0000055,-0.0000035\Quadrupole=14.8369763 ,-25.5355477,10.6985714,0.0101031,0.0394174,-1.3794788\PG=C01 [X(C44H2 8)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 20 hours 48 minutes 48.6 seconds. File lengths (MBytes): RWF= 402 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 12:37:45 2015.